Np mrd loader

Showing NP-Card for Methylsulfomycin I (NP0003074)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2020-12-09 00:10:25 UTC
Updated at2021-07-15 16:45:26 UTC
NP-MRD IDNP0003074
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethylsulfomycin I
Provided ByNPAtlasNPAtlas Logo
Description Methylsulfomycin I is found in Streptomyces and Streptomyces sp. HIL Y-9420704. It was first documented in 1999 (PMID: 10579874). Based on a literature review very few articles have been published on 2-{[(17Z,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-17-(2-hydroxypropylidene)-24-methoxy-20,34,44-trimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1⁸,¹¹.1¹⁸,²¹.1²⁵,²⁸.1³²,³⁵.0²,⁷]Nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)prop-2-enimidic acid (PMID: 12061546) (PMID: 12061547).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003074 (Methylsulfomycin I)


  Mrv1652307012117063D          

143149  0  0  0  0            999 V2000
   13.8118   -0.3256   -3.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062   -0.6027   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    0.1258   -1.8956 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    0.1235   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534   -0.6400   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550    1.1235    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5228    1.8464    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4839    1.0252    1.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456    1.7822    2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    2.5563    2.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196    1.8695    3.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6120    2.6405    4.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    1.4517    2.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817    1.8042    3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    2.4987    4.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.5460    3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4873    4.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.3894    3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    1.3464    3.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.4408    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    0.6067    2.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.7965    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -0.9791    0.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -2.2418    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -2.8556    1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453   -2.0647    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -2.3952    2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.8589   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -4.0470   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -2.4113   -1.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -1.4034   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -0.2058   -2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -1.4920   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -0.6579   -4.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -2.2687   -2.8613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -3.4412   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -4.5354   -2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -3.7302   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -2.9041    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -3.5012    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -4.7375    1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -4.9367   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -6.2168   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -2.9055    2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -2.8205    3.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -2.2248    4.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -2.4880    2.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -3.1722    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -3.6265    2.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152   -3.4110    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -4.6839    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664   -4.2484   -1.6280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7000   -2.6141   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736   -2.3919   -0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7897   -1.3027   -2.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3064   -1.9746   -3.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4169   -1.6304   -4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3484   -0.8362   -1.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6544    0.4542   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8202    0.7404   -2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099    1.6950   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889    1.6925   -0.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948    2.9375   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0855    3.6705   -1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9747    2.9737   -2.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8645    3.4661   -3.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462    3.1458    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    4.3620    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    4.7637    1.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7092    6.0303    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846    4.9840    2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    2.1589    0.6963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.1515    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.0598    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    1.2011   -1.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3818    1.6897   -2.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4069    3.1732   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769    1.1082   -2.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    1.9359   -0.7590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    2.5673    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    3.8837    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    2.0706    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    1.9617    2.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    1.5361    3.9528 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    1.5133    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.8264    1.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126   -1.7250   -3.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2725   -2.5511   -4.5875 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271   -1.9749   -2.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    0.5370   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1094   -0.7932   -4.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2007    0.9283   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4137    2.4135    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3163    2.6643    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.3157    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261    3.1233    4.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117    2.8702    5.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9212    0.8249    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    3.2895    4.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.1268    4.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -2.4507    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -3.3594    3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.5838    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -4.4907    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -4.5920   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -3.0196   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.0351   -4.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -0.5958   -4.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -1.8849   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -6.9128   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -6.0125   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -6.6980    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -3.1674    3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -1.1415    4.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -2.3451    5.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -2.7999    5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -1.6521    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -5.6731    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404   -0.6441   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3337   -1.6112   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3276   -0.6022   -4.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7141   -2.2763   -4.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7729   -1.6241   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6820    4.5509   -3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841    2.9838   -4.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9408    3.3921   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900    5.1176    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    3.9930    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    5.9060    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    6.1839    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720    6.9031    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650    4.8804    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913    2.2035    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    0.1456   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.3388   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    3.7239   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    3.4602   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    3.5471   -3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    1.6498   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    2.0075   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451    2.1493    3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -3.4752   -4.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0422   -2.2560   -5.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  3  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  3  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  3  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  3  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 63 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 75 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
  2 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  2  0  0  0  0
 21 16  1  0  0  0  0
 26 22  2  0  0  0  0
 42 38  2  0  0  0  0
 54 50  1  0  0  0  0
 65 61  2  0  0  0  0
 86 82  1  0  0  0  0
 85 19  1  0  0  0  0
  1 90  1  0  0  0  0
  1 91  1  0  0  0  0
  3 92  1  0  0  0  0
  7 93  1  0  0  0  0
  7 94  1  0  0  0  0
  8 95  1  0  0  0  0
 12 96  1  0  0  0  0
 12 97  1  0  0  0  0
 13 98  1  0  0  0  0
 17 99  1  0  0  0  0
 18100  1  0  0  0  0
 27101  1  0  0  0  0
 27102  1  0  0  0  0
 27103  1  0  0  0  0
 29104  1  0  0  0  0
 29105  1  0  0  0  0
 30106  1  0  0  0  0
 34107  1  0  0  0  0
 34108  1  0  0  0  0
 35109  1  0  0  0  0
 43110  1  0  0  0  0
 43111  1  0  0  0  0
 43112  1  0  0  0  0
 45113  1  0  0  0  0
 46114  1  0  0  0  0
 46115  1  0  0  0  0
 46116  1  0  0  0  0
 47117  1  0  0  0  0
 51118  1  0  0  0  0
 55119  1  6  0  0  0
 57120  1  0  0  0  0
 57121  1  0  0  0  0
 57122  1  0  0  0  0
 58123  1  0  0  0  0
 66124  1  0  0  0  0
 66125  1  0  0  0  0
 66126  1  0  0  0  0
 68127  1  0  0  0  0
 69128  1  1  0  0  0
 70129  1  0  0  0  0
 70130  1  0  0  0  0
 70131  1  0  0  0  0
 71132  1  0  0  0  0
 72133  1  0  0  0  0
 75134  1  6  0  0  0
 76135  1  6  0  0  0
 77136  1  0  0  0  0
 77137  1  0  0  0  0
 77138  1  0  0  0  0
 78139  1  0  0  0  0
 79140  1  0  0  0  0
 83141  1  0  0  0  0
 88142  1  0  0  0  0
 88143  1  0  0  0  0
M  END
Download

3D MOL for NP0003074 (Methylsulfomycin I)

     RDKit          3D

143149  0  0  0  0  0  0  0  0999 V2000
   13.8118   -0.3256   -3.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062   -0.6027   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    0.1258   -1.8956 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    0.1235   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534   -0.6400   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550    1.1235    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5228    1.8464    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4839    1.0252    1.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456    1.7822    2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    2.5563    2.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196    1.8695    3.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6120    2.6405    4.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    1.4517    2.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817    1.8042    3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    2.4987    4.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.5460    3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4873    4.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.3894    3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    1.3464    3.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.4408    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    0.6067    2.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.7965    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -0.9791    0.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -2.2418    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -2.8556    1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453   -2.0647    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -2.3952    2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.8589   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -4.0470   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -2.4113   -1.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -1.4034   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -0.2058   -2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -1.4920   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -0.6579   -4.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -2.2687   -2.8613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -3.4412   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -4.5354   -2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -3.7302   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -2.9041    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -3.5012    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -4.7375    1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -4.9367   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -6.2168   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -2.9055    2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -2.8205    3.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -2.2248    4.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -2.4880    2.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -3.1722    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -3.6265    2.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152   -3.4110    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -4.6839    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664   -4.2484   -1.6280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7000   -2.6141   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736   -2.3919   -0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7897   -1.3027   -2.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3064   -1.9746   -3.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4169   -1.6304   -4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3484   -0.8362   -1.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6544    0.4542   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8202    0.7404   -2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099    1.6950   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889    1.6925   -0.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948    2.9375   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0855    3.6705   -1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9747    2.9737   -2.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8645    3.4661   -3.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462    3.1458    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    4.3620    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    4.7637    1.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7092    6.0303    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846    4.9840    2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    2.1589    0.6963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.1515    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.0598    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    1.2011   -1.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3818    1.6897   -2.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4069    3.1732   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769    1.1082   -2.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    1.9359   -0.7590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    2.5673    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    3.8837    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    2.0706    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    1.9617    2.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    1.5361    3.9528 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    1.5133    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.8264    1.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126   -1.7250   -3.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2725   -2.5511   -4.5875 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271   -1.9749   -2.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    0.5370   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1094   -0.7932   -4.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2007    0.9283   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4137    2.4135    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3163    2.6643    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.3157    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261    3.1233    4.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117    2.8702    5.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9212    0.8249    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    3.2895    4.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.1268    4.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -2.4507    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -3.3594    3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.5838    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -4.4907    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -4.5920   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -3.0196   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.0351   -4.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -0.5958   -4.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -1.8849   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -6.9128   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -6.0125   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -6.6980    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -3.1674    3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -1.1415    4.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -2.3451    5.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -2.7999    5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -1.6521    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -5.6731    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404   -0.6441   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3337   -1.6112   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3276   -0.6022   -4.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7141   -2.2763   -4.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7729   -1.6241   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6820    4.5509   -3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841    2.9838   -4.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9408    3.3921   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900    5.1176    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    3.9930    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    5.9060    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    6.1839    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720    6.9031    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650    4.8804    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913    2.2035    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    0.1456   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.3388   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    3.7239   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    3.4602   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    3.5471   -3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    1.6498   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    2.0075   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451    2.1493    3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -3.4752   -4.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0422   -2.2560   -5.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  2  3
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  3
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 40 44  1  0
 44 45  2  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 63 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 67 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  0
 75 79  1  0
 79 80  1  0
 80 81  2  0
 80 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  1  0
 85 86  2  0
  2 87  1  0
 87 88  1  0
 87 89  2  0
 21 16  1  0
 26 22  2  0
 42 38  2  0
 54 50  1  0
 65 61  2  0
 86 82  1  0
 85 19  1  0
  1 90  1  0
  1 91  1  0
  3 92  1  0
  7 93  1  0
  7 94  1  0
  8 95  1  0
 12 96  1  0
 12 97  1  0
 13 98  1  0
 17 99  1  0
 18100  1  0
 27101  1  0
 27102  1  0
 27103  1  0
 29104  1  0
 29105  1  0
 30106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 43110  1  0
 43111  1  0
 43112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 51118  1  0
 55119  1  6
 57120  1  0
 57121  1  0
 57122  1  0
 58123  1  0
 66124  1  0
 66125  1  0
 66126  1  0
 68127  1  0
 69128  1  1
 70129  1  0
 70130  1  0
 70131  1  0
 71132  1  0
 72133  1  0
 75134  1  6
 76135  1  6
 77136  1  0
 77137  1  0
 77138  1  0
 78139  1  0
 79140  1  0
 83141  1  0
 88142  1  0
 88143  1  0
M  END
Download

3D SDF for NP0003074 (Methylsulfomycin I)


  Mrv1652307012117063D          

143149  0  0  0  0            999 V2000
   13.8118   -0.3256   -3.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062   -0.6027   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    0.1258   -1.8956 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    0.1235   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534   -0.6400   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550    1.1235    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5228    1.8464    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4839    1.0252    1.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456    1.7822    2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    2.5563    2.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196    1.8695    3.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6120    2.6405    4.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    1.4517    2.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817    1.8042    3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    2.4987    4.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.5460    3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4873    4.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.3894    3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    1.3464    3.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.4408    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    0.6067    2.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.7965    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -0.9791    0.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -2.2418    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -2.8556    1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453   -2.0647    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -2.3952    2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.8589   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -4.0470   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -2.4113   -1.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -1.4034   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -0.2058   -2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -1.4920   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -0.6579   -4.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -2.2687   -2.8613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -3.4412   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -4.5354   -2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -3.7302   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -2.9041    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -3.5012    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -4.7375    1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -4.9367   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -6.2168   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -2.9055    2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -2.8205    3.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -2.2248    4.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -2.4880    2.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -3.1722    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -3.6265    2.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152   -3.4110    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -4.6839    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664   -4.2484   -1.6280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7000   -2.6141   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736   -2.3919   -0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7897   -1.3027   -2.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3064   -1.9746   -3.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4169   -1.6304   -4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3484   -0.8362   -1.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6544    0.4542   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8202    0.7404   -2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099    1.6950   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889    1.6925   -0.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948    2.9375   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0855    3.6705   -1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9747    2.9737   -2.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8645    3.4661   -3.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462    3.1458    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    4.3620    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    4.7637    1.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7092    6.0303    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846    4.9840    2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    2.1589    0.6963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.1515    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.0598    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    1.2011   -1.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3818    1.6897   -2.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4069    3.1732   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769    1.1082   -2.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    1.9359   -0.7590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    2.5673    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    3.8837    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    2.0706    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    1.9617    2.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    1.5361    3.9528 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    1.5133    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.8264    1.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126   -1.7250   -3.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2725   -2.5511   -4.5875 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271   -1.9749   -2.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    0.5370   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1094   -0.7932   -4.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2007    0.9283   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4137    2.4135    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3163    2.6643    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.3157    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261    3.1233    4.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117    2.8702    5.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9212    0.8249    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    3.2895    4.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.1268    4.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -2.4507    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -3.3594    3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.5838    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -4.4907    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -4.5920   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -3.0196   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.0351   -4.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -0.5958   -4.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -1.8849   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -6.9128   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -6.0125   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -6.6980    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -3.1674    3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -1.1415    4.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -2.3451    5.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -2.7999    5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -1.6521    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -5.6731    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404   -0.6441   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3337   -1.6112   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3276   -0.6022   -4.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7141   -2.2763   -4.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7729   -1.6241   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6820    4.5509   -3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841    2.9838   -4.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9408    3.3921   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900    5.1176    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    3.9930    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    5.9060    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    6.1839    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720    6.9031    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650    4.8804    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913    2.2035    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    0.1456   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.3388   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    3.7239   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    3.4602   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    3.5471   -3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    1.6498   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    2.0075   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451    2.1493    3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -3.4752   -4.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0422   -2.2560   -5.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  3  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  3  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  3  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  3  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 63 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 75 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
  2 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  2  0  0  0  0
 21 16  1  0  0  0  0
 26 22  2  0  0  0  0
 42 38  2  0  0  0  0
 54 50  1  0  0  0  0
 65 61  2  0  0  0  0
 86 82  1  0  0  0  0
 85 19  1  0  0  0  0
  1 90  1  0  0  0  0
  1 91  1  0  0  0  0
  3 92  1  0  0  0  0
  7 93  1  0  0  0  0
  7 94  1  0  0  0  0
  8 95  1  0  0  0  0
 12 96  1  0  0  0  0
 12 97  1  0  0  0  0
 13 98  1  0  0  0  0
 17 99  1  0  0  0  0
 18100  1  0  0  0  0
 27101  1  0  0  0  0
 27102  1  0  0  0  0
 27103  1  0  0  0  0
 29104  1  0  0  0  0
 29105  1  0  0  0  0
 30106  1  0  0  0  0
 34107  1  0  0  0  0
 34108  1  0  0  0  0
 35109  1  0  0  0  0
 43110  1  0  0  0  0
 43111  1  0  0  0  0
 43112  1  0  0  0  0
 45113  1  0  0  0  0
 46114  1  0  0  0  0
 46115  1  0  0  0  0
 46116  1  0  0  0  0
 47117  1  0  0  0  0
 51118  1  0  0  0  0
 55119  1  6  0  0  0
 57120  1  0  0  0  0
 57121  1  0  0  0  0
 57122  1  0  0  0  0
 58123  1  0  0  0  0
 66124  1  0  0  0  0
 66125  1  0  0  0  0
 66126  1  0  0  0  0
 68127  1  0  0  0  0
 69128  1  1  0  0  0
 70129  1  0  0  0  0
 70130  1  0  0  0  0
 70131  1  0  0  0  0
 71132  1  0  0  0  0
 72133  1  0  0  0  0
 75134  1  6  0  0  0
 76135  1  6  0  0  0
 77136  1  0  0  0  0
 77137  1  0  0  0  0
 77138  1  0  0  0  0
 78139  1  0  0  0  0
 79140  1  0  0  0  0
 83141  1  0  0  0  0
 88142  1  0  0  0  0
 88143  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(\[H])=C1/N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C(OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(OC([H])([H])[H])N([H])C(=O)C2=C(OC1=N2)C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16-/t19-,25+,35-,53-/m1/s1

> <INCHI_KEY>
AGPXPIZWMMLJPG-CBZXLTCLSA-N

> <FORMULA>
C55H54N16O16S2

> <MOLECULAR_WEIGHT>
1259.25

> <EXACT_MASS>
1258.334512071

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
125.9098131944717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14R,17Z,24R,31Z)-31-ethylidene-14-[(1S)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34,44-trimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
-2.416753263333332

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.338043883973299

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20572253892234

> <JCHEM_POLAR_SURFACE_AREA>
471.4399999999999

> <JCHEM_REFRACTIVITY>
326.5625

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14R,17Z,24R,31Z)-31-ethylidene-14-[(1S)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34,44-trimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003074 (Methylsulfomycin I)

     RDKit          3D

143149  0  0  0  0  0  0  0  0999 V2000
   13.8118   -0.3256   -3.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062   -0.6027   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    0.1258   -1.8956 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    0.1235   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534   -0.6400   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550    1.1235    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5228    1.8464    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4839    1.0252    1.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456    1.7822    2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    2.5563    2.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196    1.8695    3.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6120    2.6405    4.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    1.4517    2.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817    1.8042    3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    2.4987    4.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.5460    3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4873    4.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.3894    3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    1.3464    3.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.4408    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    0.6067    2.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.7965    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -0.9791    0.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -2.2418    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -2.8556    1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453   -2.0647    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -2.3952    2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.8589   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -4.0470   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -2.4113   -1.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -1.4034   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -0.2058   -2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -1.4920   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -0.6579   -4.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -2.2687   -2.8613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -3.4412   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -4.5354   -2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -3.7302   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -2.9041    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -3.5012    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -4.7375    1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -4.9367   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -6.2168   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -2.9055    2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -2.8205    3.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -2.2248    4.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -2.4880    2.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -3.1722    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -3.6265    2.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152   -3.4110    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -4.6839    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664   -4.2484   -1.6280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7000   -2.6141   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736   -2.3919   -0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7897   -1.3027   -2.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3064   -1.9746   -3.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4169   -1.6304   -4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3484   -0.8362   -1.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6544    0.4542   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8202    0.7404   -2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099    1.6950   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889    1.6925   -0.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948    2.9375   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0855    3.6705   -1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9747    2.9737   -2.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8645    3.4661   -3.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462    3.1458    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    4.3620    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    4.7637    1.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7092    6.0303    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846    4.9840    2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    2.1589    0.6963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.1515    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.0598    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    1.2011   -1.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3818    1.6897   -2.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4069    3.1732   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769    1.1082   -2.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    1.9359   -0.7590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    2.5673    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    3.8837    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    2.0706    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    1.9617    2.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    1.5361    3.9528 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    1.5133    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.8264    1.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126   -1.7250   -3.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2725   -2.5511   -4.5875 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271   -1.9749   -2.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    0.5370   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1094   -0.7932   -4.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2007    0.9283   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4137    2.4135    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3163    2.6643    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.3157    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261    3.1233    4.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117    2.8702    5.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9212    0.8249    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    3.2895    4.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.1268    4.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -2.4507    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -3.3594    3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.5838    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -4.4907    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -4.5920   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -3.0196   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.0351   -4.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -0.5958   -4.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -1.8849   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -6.9128   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -6.0125   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -6.6980    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -3.1674    3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -1.1415    4.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -2.3451    5.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -2.7999    5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -1.6521    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -5.6731    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404   -0.6441   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3337   -1.6112   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3276   -0.6022   -4.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7141   -2.2763   -4.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7729   -1.6241   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6820    4.5509   -3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841    2.9838   -4.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9408    3.3921   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900    5.1176    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    3.9930    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    5.9060    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    6.1839    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720    6.9031    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650    4.8804    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913    2.2035    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    0.1456   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.3388   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    3.7239   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    3.4602   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    3.5471   -3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    1.6498   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    2.0075   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451    2.1493    3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -3.4752   -4.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0422   -2.2560   -5.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  2  3
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  3
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 40 44  1  0
 44 45  2  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 63 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 67 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  0
 75 79  1  0
 79 80  1  0
 80 81  2  0
 80 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  1  0
 85 86  2  0
  2 87  1  0
 87 88  1  0
 87 89  2  0
 21 16  1  0
 26 22  2  0
 42 38  2  0
 54 50  1  0
 65 61  2  0
 86 82  1  0
 85 19  1  0
  1 90  1  0
  1 91  1  0
  3 92  1  0
  7 93  1  0
  7 94  1  0
  8 95  1  0
 12 96  1  0
 12 97  1  0
 13 98  1  0
 17 99  1  0
 18100  1  0
 27101  1  0
 27102  1  0
 27103  1  0
 29104  1  0
 29105  1  0
 30106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 43110  1  0
 43111  1  0
 43112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 51118  1  0
 55119  1  6
 57120  1  0
 57121  1  0
 57122  1  0
 58123  1  0
 66124  1  0
 66125  1  0
 66126  1  0
 68127  1  0
 69128  1  1
 70129  1  0
 70130  1  0
 70131  1  0
 71132  1  0
 72133  1  0
 75134  1  6
 76135  1  6
 77136  1  0
 77137  1  0
 77138  1  0
 78139  1  0
 79140  1  0
 83141  1  0
 88142  1  0
 88143  1  0
M  END
Download

PDB for NP0003074 (Methylsulfomycin I)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      13.812  -0.326  -3.765  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.706  -0.603  -3.034  0.00  0.00           C+0
HETATM    3  N   UNK     0      12.444   0.126  -1.896  0.00  0.00           N+0
HETATM    4  C   UNK     0      11.447   0.124  -0.926  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.453  -0.640  -0.901  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.555   1.123   0.230  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.523   1.846   0.201  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.484   1.025   1.227  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.446   1.782   2.376  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.442   2.556   2.719  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.320   1.869   3.332  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.612   2.640   4.396  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.006   1.452   2.993  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.882   1.804   3.717  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.123   2.499   4.792  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.493   1.546   3.458  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.594   2.487   4.036  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.272   2.389   3.822  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.733   1.346   3.017  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.574   0.441   2.474  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.915   0.607   2.732  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.248  -0.797   1.751  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.315  -0.979   0.835  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.294  -2.242   0.437  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.251  -2.856   1.138  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.845  -2.065   1.920  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.994  -2.395   2.871  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.394  -2.859  -0.583  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.901  -4.047  -0.189  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.078  -2.411  -1.869  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.297  -1.403  -2.479  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.830  -0.206  -2.481  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.026  -1.492  -3.126  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.163  -0.658  -4.208  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.164  -2.269  -2.861  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.465  -3.441  -2.168  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.590  -4.535  -2.922  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.688  -3.730  -0.741  0.00  0.00           C+0
HETATM   39  N   UNK     0      -3.208  -2.904   0.155  0.00  0.00           N+0
HETATM   40  C   UNK     0      -3.328  -3.501   1.338  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.861  -4.737   1.170  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.465  -4.937  -0.058  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.893  -6.217  -0.610  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.875  -2.906   2.573  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.033  -2.821   3.608  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.567  -2.225   4.856  0.00  0.00           C+0
HETATM   47  N   UNK     0      -5.254  -2.488   2.692  0.00  0.00           N+0
HETATM   48  C   UNK     0      -6.367  -3.172   2.095  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.327  -3.627   2.838  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.515  -3.411   0.639  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.610  -4.684   0.062  0.00  0.00           C+0
HETATM   52  S   UNK     0      -6.766  -4.248  -1.628  0.00  0.00           S+0
HETATM   53  C   UNK     0      -6.700  -2.614  -1.446  0.00  0.00           C+0
HETATM   54  N   UNK     0      -6.574  -2.392  -0.227  0.00  0.00           N+0
HETATM   55  C   UNK     0      -6.790  -1.303  -2.472  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.306  -1.975  -3.420  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.417  -1.630  -4.115  0.00  0.00           C+0
HETATM   58  N   UNK     0      -8.348  -0.836  -1.942  0.00  0.00           N+0
HETATM   59  C   UNK     0      -8.654   0.454  -2.129  0.00  0.00           C+0
HETATM   60  O   UNK     0      -9.820   0.740  -2.654  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.910   1.695  -1.840  0.00  0.00           C+0
HETATM   62  N   UNK     0      -6.989   1.692  -0.888  0.00  0.00           N+0
HETATM   63  C   UNK     0      -6.495   2.938  -0.790  0.00  0.00           C+0
HETATM   64  O   UNK     0      -7.085   3.671  -1.656  0.00  0.00           O+0
HETATM   65  C   UNK     0      -7.975   2.974  -2.343  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.864   3.466  -3.427  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.446   3.146   0.251  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.369   4.362   0.794  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.407   4.764   1.835  0.00  0.00           C+0
HETATM   70  C   UNK     0      -3.709   6.030   1.416  0.00  0.00           C+0
HETATM   71  O   UNK     0      -5.185   4.984   2.999  0.00  0.00           O+0
HETATM   72  N   UNK     0      -4.553   2.159   0.696  0.00  0.00           N+0
HETATM   73  C   UNK     0      -3.863   1.151   0.013  0.00  0.00           C+0
HETATM   74  O   UNK     0      -4.182  -0.060   0.404  0.00  0.00           O+0
HETATM   75  C   UNK     0      -2.872   1.201  -1.027  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.382   1.690  -2.381  0.00  0.00           C+0
HETATM   77  C   UNK     0      -3.407   3.173  -2.534  0.00  0.00           C+0
HETATM   78  O   UNK     0      -4.577   1.108  -2.711  0.00  0.00           O+0
HETATM   79  N   UNK     0      -1.638   1.936  -0.759  0.00  0.00           N+0
HETATM   80  C   UNK     0      -1.258   2.567   0.422  0.00  0.00           C+0
HETATM   81  O   UNK     0      -1.479   3.884   0.459  0.00  0.00           O+0
HETATM   82  C   UNK     0      -0.646   2.071   1.682  0.00  0.00           C+0
HETATM   83  C   UNK     0      -1.287   1.962   2.917  0.00  0.00           C+0
HETATM   84  S   UNK     0      -0.015   1.536   3.953  0.00  0.00           S+0
HETATM   85  C   UNK     0       1.272   1.513   2.812  0.00  0.00           C+0
HETATM   86  N   UNK     0       0.650   1.826   1.701  0.00  0.00           N+0
HETATM   87  C   UNK     0      11.913  -1.725  -3.500  0.00  0.00           C+0
HETATM   88  N   UNK     0      12.273  -2.551  -4.588  0.00  0.00           N+0
HETATM   89  O   UNK     0      10.827  -1.975  -2.882  0.00  0.00           O+0
HETATM   90  H   UNK     0      14.442   0.537  -3.338  0.00  0.00           H+0
HETATM   91  H   UNK     0      14.109  -0.793  -4.607  0.00  0.00           H+0
HETATM   92  H   UNK     0      13.201   0.928  -1.698  0.00  0.00           H+0
HETATM   93  H   UNK     0      13.414   2.414   0.049  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.316   2.664   1.223  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.742   0.316   0.986  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.626   3.123   4.458  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.012   2.870   5.234  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.921   0.825   2.133  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.974   3.289   4.650  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.594   3.127   4.309  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.914  -2.451   2.245  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.752  -3.359   3.348  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.116  -1.584   3.604  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.133  -4.491   0.755  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.275  -4.592  -0.844  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.604  -3.020  -2.690  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.334  -0.035  -4.487  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.073  -0.596  -4.781  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.120  -1.885  -3.361  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.758  -6.913  -0.827  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.446  -6.013  -1.589  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.265  -6.698   0.130  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.017  -3.167   3.600  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.773  -1.141   4.782  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.895  -2.345   5.725  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.500  -2.800   5.152  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.452  -1.652   3.275  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.610  -5.673   0.528  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.440  -0.644  -1.716  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.334  -1.611  -3.439  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.328  -0.602  -4.558  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.714  -2.276  -4.943  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.773  -1.624  -1.556  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.682   4.551  -3.530  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.684   2.984  -4.394  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.941   3.392  -3.117  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.090   5.118   0.431  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.669   3.993   2.012  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.350   5.906   0.348  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.771   6.184   2.004  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.372   6.903   1.448  0.00  0.00           H+0
HETATM  132  H   UNK     0      -6.165   4.880   2.782  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.391   2.204   1.777  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.481   0.146  -1.240  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.645   1.339  -3.182  0.00  0.00           H+0
HETATM  136  H   UNK     0      -3.356   3.724  -1.591  0.00  0.00           H+0
HETATM  137  H   UNK     0      -4.368   3.460  -3.040  0.00  0.00           H+0
HETATM  138  H   UNK     0      -2.611   3.547  -3.266  0.00  0.00           H+0
HETATM  139  H   UNK     0      -5.132   1.650  -3.333  0.00  0.00           H+0
HETATM  140  H   UNK     0      -0.980   2.007  -1.600  0.00  0.00           H+0
HETATM  141  H   UNK     0      -2.345   2.149   3.124  0.00  0.00           H+0
HETATM  142  H   UNK     0      11.827  -3.475  -4.803  0.00  0.00           H+0
HETATM  143  H   UNK     0      13.042  -2.256  -5.258  0.00  0.00           H+0
CONECT    1    2   90   91                                                  
CONECT    2    1    3   87                                                  
CONECT    3    2    4   92                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   93   94                                                  
CONECT    8    6    9   95                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   96   97                                                  
CONECT   13   11   14   98                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   99                                                  
CONECT   18   17   19  100                                                  
CONECT   19   18   20   85                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   22                                                  
CONECT   27   26  101  102  103                                             
CONECT   28   24   29   30                                                  
CONECT   29   28  104  105                                                  
CONECT   30   28   31  106                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33  107  108                                                  
CONECT   35   33   36  109                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   38                                                  
CONECT   43   42  110  111  112                                             
CONECT   44   40   45   47                                                  
CONECT   45   44   46  113                                                  
CONECT   46   45  114  115  116                                             
CONECT   47   44   48  117                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   54                                                  
CONECT   51   50   52  118                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53   50                                                       
CONECT   55   53   56   58  119                                             
CONECT   56   55   57                                                       
CONECT   57   56  120  121  122                                             
CONECT   58   55   59  123                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   65                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   67                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   61                                                  
CONECT   66   65  124  125  126                                             
CONECT   67   63   68   72                                                  
CONECT   68   67   69  127                                                  
CONECT   69   68   70   71  128                                             
CONECT   70   69  129  130  131                                             
CONECT   71   69  132                                                       
CONECT   72   67   73  133                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   79  134                                             
CONECT   76   75   77   78  135                                             
CONECT   77   76  136  137  138                                             
CONECT   78   76  139                                                       
CONECT   79   75   80  140                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83   86                                                  
CONECT   83   82   84  141                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   19                                                  
CONECT   86   85   82                                                       
CONECT   87    2   88   89                                                  
CONECT   88   87  142  143                                                  
CONECT   89   87                                                            
CONECT   90    1                                                            
CONECT   91    1                                                            
CONECT   92    3                                                            
CONECT   93    7                                                            
CONECT   94    7                                                            
CONECT   95    8                                                            
CONECT   96   12                                                            
CONECT   97   12                                                            
CONECT   98   13                                                            
CONECT   99   17                                                            
CONECT  100   18                                                            
CONECT  101   27                                                            
CONECT  102   27                                                            
CONECT  103   27                                                            
CONECT  104   29                                                            
CONECT  105   29                                                            
CONECT  106   30                                                            
CONECT  107   34                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   45                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   47                                                            
CONECT  118   51                                                            
CONECT  119   55                                                            
CONECT  120   57                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   58                                                            
CONECT  124   66                                                            
CONECT  125   66                                                            
CONECT  126   66                                                            
CONECT  127   68                                                            
CONECT  128   69                                                            
CONECT  129   70                                                            
CONECT  130   70                                                            
CONECT  131   70                                                            
CONECT  132   71                                                            
CONECT  133   72                                                            
CONECT  134   75                                                            
CONECT  135   76                                                            
CONECT  136   77                                                            
CONECT  137   77                                                            
CONECT  138   77                                                            
CONECT  139   78                                                            
CONECT  140   79                                                            
CONECT  141   83                                                            
CONECT  142   88                                                            
CONECT  143   88                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  298    0
END
Download

3D PDB for NP0003074 (Methylsulfomycin I)

Download
SMILES for NP0003074 (Methylsulfomycin I)
[H]O[C@@]([H])(C(\[H])=C1/N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C(OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(OC([H])([H])[H])N([H])C(=O)C2=C(OC1=N2)C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]
Download
INCHI for NP0003074 (Methylsulfomycin I)
InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16-/t19-,25+,35-,53-/m1/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
2-{[(17Z,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-17-(2-hydroxypropylidene)-24-methoxy-20,34,44-trimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1,.1,.1,.1,.0,]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)prop-2-enimidateGenerator
Methylsulphomycin IGenerator
Chemical FormulaC55H54N16O16S2
Average Mass1259.2500 Da
Monoisotopic Mass1258.33451 Da
IUPAC NameN-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14R,17Z,24R,31Z)-31-ethylidene-14-[(1S)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34,44-trimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide
Traditional NameN-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14R,17Z,24R,31Z)-31-ethylidene-14-[(1S)-1-hydroxyethyl]-17-[(2R)-2-hydroxypropylidene]-24-methoxy-20,34,44-trimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide
CAS Registry NumberNot Available
SMILES
COC1NC(=O)C2=C(C)OC(=N2)\C(NC(=O)C(NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)C2=C(C)OC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=C(C)OC(=N2)\C(NC(=O)C2=CSC1=N2)=C\C)C(C)O)=C\C(C)O
InChI Identifier
InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16-
InChI KeyAGPXPIZWMMLJPG-CBZXLTCLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces sp. HIL Y-9420704Bacteria
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.28ALOGPS
logP-2.4ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area471.44 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity326.56 m³·mol⁻¹ChemAxon
Polarizability125.91 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA014901  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10282633  
KEGG Compound IDC15741  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16147920  
PDB IDNot Available
ChEBI ID80069  
Good Scents IDNot Available
References
General References
  1. Vijaya Kumar EK, Kenia J, Mukhopadhyay T, Nadkarni SR: Methylsulfomycin I, a new cyclic peptide antibiotic from a Streptomyces sp. HIL Y-9420704. J Nat Prod. 1999 Nov;62(11):1562-4. doi: 10.1021/np990088y. [PubMed:10579874  ] 
  2. Gonzalez Holgado G, Castro Rodriguez J, Canedo Hernandez LM, Diaz M, Fernandez-Abalos JM, Trujillano I, Santamaria RI: Radamycin, a novel thiopeptide produced by streptomyces sp. RSP9. I. Taxonomy, fermentation, isolation and biological activities. J Antibiot (Tokyo). 2002 Apr;55(4):383-90. doi: 10.7164/antibiotics.55.383. [PubMed:12061546  ] 
  3. Castro Rodriguez J, Gonzalez Holgado G, Santamaria Sanchez RI, Canedo LM: Radamycin, a novel thiopeptide produced by streptomyces sp. RSP9. II. Physico-chemical properties and structure determination. J Antibiot (Tokyo). 2002 Apr;55(4):391-5. doi: 10.7164/antibiotics.55.391. [PubMed:12061547  ]