Np mrd loader

Showing NP-Card for Piscicocin V1a (NP0023327)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2021-01-06 08:25:32 UTC
Updated at2021-07-15 17:41:27 UTC
NP-MRD IDNP0023327
Secondary Accession NumbersNone
Natural Product Identification
Common NamePiscicocin V1a
Provided ByNPAtlasNPAtlas Logo
Description Piscicocin V1a is found in Carnobacterium and Carnobacterium maltaromaticum. It was first documented in 1996 (PMID: 8953713). Based on a literature review very few articles have been published on Piscicocin V1a.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023327 (Piscicocin V1a)


  Mrv1652307042108173D          

145146  0  0  0  0            999 V2000
    6.6472    0.2143   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.7858   -0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4306   -0.9557   -2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -2.2198    0.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9797   -3.0979   -0.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.7887   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -1.6098   -0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -3.5626   -1.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5843   -2.4629   -1.6659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.9404   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -2.4681    0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.7122   -0.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2278   -0.3960   -1.7017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0066    0.7810   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    1.8365   -2.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    0.9602   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -0.5448    0.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.3104    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.1598    0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.0810    3.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5065    0.6718    3.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -0.1721    2.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -1.1354    2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834    0.3034    2.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3419    0.7878    4.3264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7546    1.2727    4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8972    0.6320    4.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1023    0.9762    3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985    2.1665    2.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2483    2.5599    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327    2.8372    2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694    2.5040    3.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -0.2635    2.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -0.3013    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -0.1023    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724   -0.5641    0.1275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7989   -1.9089    0.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2959   -1.9573   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0846   -1.3970    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4713   -1.3414    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1493   -1.8621   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5307   -1.7584   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3262   -2.3647   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983   -2.4174   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2690    0.4531   -0.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    1.4106   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2404    1.4307   -2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9933    2.6129   -1.6269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3271    3.7584   -2.1378 N   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0793    2.2272   -2.6907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1337    0.6351   -2.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3541    0.2765   -3.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5746    0.8699   -2.6973 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7242    0.3651   -3.4960 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.3259   -2.2913   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -2.9182   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -1.8104    0.7513 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518   -1.5929    0.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9931   -1.5282    2.3770 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3852   -1.5389    2.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1062   -0.5499   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766   -0.8767   -1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542    0.6809    0.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1056    1.8053   -0.1116 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1852    2.3530   -1.2182 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0675    3.7908   -1.8777 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3597    1.5888   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    0.1937    0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7764    1.2920   -0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994    0.0907   -0.0995 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7522   -1.1663   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1861   -1.1272   -1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6662    0.0963    1.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6436    1.1309    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4102    1.7245    0.7274 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.4074    2.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792    0.0588   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    1.2674   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    0.1499    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -0.3797   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -0.4585   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -2.0339   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   -0.5256   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -2.0243    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -4.0411   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -3.9342   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -4.3495   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -2.1280   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    0.1758   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -0.1398   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.2713   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    2.4991   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    2.0123   -3.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -1.2436    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.5716    3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -0.9754    3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    1.4911    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315    1.4027    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032    1.5749    4.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909   -0.0602    4.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9020   -0.3180    4.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9903    0.4289    3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4238    2.2062    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9129    3.8316    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243    3.0024    3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457   -0.7006    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0569   -0.1055    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651   -2.4896    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701   -2.4535   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6567   -1.0134    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0998   -0.9459    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0715   -2.1008   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7866   -2.7627   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3496   -2.8746   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -0.3301   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008    2.6833   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3506    4.5377   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6834    4.0499   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0031    2.5940   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6983    2.3941   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2324    0.2780   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3068    0.4605   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450   -0.7965   -3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2444    0.7695   -4.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7589    0.6234   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5922    1.9734   -2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2693   -0.3171   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3026   -0.3599   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017   -1.5853    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -2.5178    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978   -2.2776    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851   -0.5433    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8100   -2.2280    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1982    0.8434    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    2.6816    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    2.6802   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386    1.6260   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    4.3151   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2610    1.9790   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4039    0.0434   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6738   -2.0889   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8633   -0.9192    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7273    0.4679    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9982    2.5170    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282    1.3457    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  4 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  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
 64 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
 32 26  1  0  0  0  0
 44 38  1  0  0  0  0
  1 77  1  0  0  0  0
  1 78  1  0  0  0  0
  1 79  1  0  0  0  0
  2 80  1  1  0  0  0
  3 81  1  0  0  0  0
  3 82  1  0  0  0  0
  3 83  1  0  0  0  0
  4 84  1  1  0  0  0
  5 85  1  0  0  0  0
  8 86  1  0  0  0  0
  8 87  1  0  0  0  0
  9 88  1  0  0  0  0
 12 89  1  1  0  0  0
 13 90  1  0  0  0  0
 13 91  1  0  0  0  0
 15 92  1  0  0  0  0
 15 93  1  0  0  0  0
 17 94  1  0  0  0  0
 20 95  1  0  0  0  0
 20 96  1  0  0  0  0
 21 97  1  0  0  0  0
 24 98  1  6  0  0  0
 25 99  1  0  0  0  0
 25100  1  0  0  0  0
 27101  1  0  0  0  0
 28102  1  0  0  0  0
 30103  1  0  0  0  0
 31104  1  0  0  0  0
 32105  1  0  0  0  0
 33106  1  0  0  0  0
 36107  1  1  0  0  0
 37108  1  0  0  0  0
 37109  1  0  0  0  0
 39110  1  0  0  0  0
 40111  1  0  0  0  0
 42112  1  0  0  0  0
 43113  1  0  0  0  0
 44114  1  0  0  0  0
 45115  1  0  0  0  0
 48116  1  1  0  0  0
 49117  1  0  0  0  0
 49118  1  0  0  0  0
 50119  1  0  0  0  0
 50120  1  0  0  0  0
 51121  1  0  0  0  0
 51122  1  0  0  0  0
 52123  1  0  0  0  0
 52124  1  0  0  0  0
 53125  1  0  0  0  0
 53126  1  0  0  0  0
 54127  1  0  0  0  0
 54128  1  0  0  0  0
 57129  1  0  0  0  0
 58130  1  6  0  0  0
 59131  1  0  0  0  0
 59132  1  0  0  0  0
 60133  1  0  0  0  0
 63134  1  0  0  0  0
 64135  1  1  0  0  0
 65136  1  0  0  0  0
 65137  1  0  0  0  0
 66138  1  0  0  0  0
 69139  1  0  0  0  0
 70140  1  6  0  0  0
 71141  1  0  0  0  0
 73142  1  0  0  0  0
 73143  1  0  0  0  0
 75144  1  0  0  0  0
 75145  1  0  0  0  0
M  END
Download

3D MOL for NP0023327 (Piscicocin V1a)

     RDKit          3D

145146  0  0  0  0  0  0  0  0999 V2000
    6.6472    0.2143   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.7858   -0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4306   -0.9557   -2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -2.2198    0.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9797   -3.0979   -0.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.7887   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -1.6098   -0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -3.5626   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -2.4629   -1.6659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.9404   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -2.4681    0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.7122   -0.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2278   -0.3960   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    0.7810   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    1.8365   -2.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    0.9602   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -0.5448    0.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.3104    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.1598    0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.0810    3.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.6718    3.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -0.1721    2.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -1.1354    2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834    0.3034    2.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3419    0.7878    4.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    1.2727    4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8972    0.6320    4.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1023    0.9762    3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985    2.1665    2.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2483    2.5599    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327    2.8372    2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694    2.5040    3.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -0.2635    2.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -0.3013    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -0.1023    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724   -0.5641    0.1275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7989   -1.9089    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2959   -1.9573   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0846   -1.3970    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4713   -1.3414    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1493   -1.8621   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5307   -1.7584   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3262   -2.3647   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983   -2.4174   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2690    0.4531   -0.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    1.4106   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2404    1.4307   -2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9933    2.6129   -1.6269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3271    3.7584   -2.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0793    2.2272   -2.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337    0.6351   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3541    0.2765   -3.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5746    0.8699   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7242    0.3651   -3.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259   -2.2913   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -2.9182   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -1.8104    0.7513 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518   -1.5929    0.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9931   -1.5282    2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852   -1.5389    2.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1062   -0.5499   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766   -0.8767   -1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542    0.6809    0.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1056    1.8053   -0.1116 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1852    2.3530   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0675    3.7908   -1.8777 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3597    1.5888   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    0.1937    0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7764    1.2920   -0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994    0.0907   -0.0995 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7522   -1.1663   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1861   -1.1272   -1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6662    0.0963    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6436    1.1309    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4102    1.7245    0.7274 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.4074    2.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792    0.0588   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    1.2674   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    0.1499    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -0.3797   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -0.4585   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -2.0339   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   -0.5256   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -2.0243    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -4.0411   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -3.9342   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -4.3495   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -2.1280   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    0.1758   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -0.1398   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.2713   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    2.4991   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    2.0123   -3.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -1.2436    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.5716    3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -0.9754    3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    1.4911    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315    1.4027    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032    1.5749    4.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909   -0.0602    4.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9020   -0.3180    4.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9903    0.4289    3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4238    2.2062    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9129    3.8316    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243    3.0024    3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457   -0.7006    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0569   -0.1055    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651   -2.4896    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701   -2.4535   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6567   -1.0134    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0998   -0.9459    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0715   -2.1008   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7866   -2.7627   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3496   -2.8746   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -0.3301   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008    2.6833   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3506    4.5377   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6834    4.0499   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0031    2.5940   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6983    2.3941   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2324    0.2780   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3068    0.4605   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450   -0.7965   -3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2444    0.7695   -4.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7589    0.6234   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5922    1.9734   -2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2693   -0.3171   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3026   -0.3599   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017   -1.5853    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -2.5178    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978   -2.2776    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851   -0.5433    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8100   -2.2280    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1982    0.8434    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    2.6816    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    2.6802   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386    1.6260   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    4.3151   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2610    1.9790   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4039    0.0434   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6738   -2.0889   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8633   -0.9192    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7273    0.4679    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9982    2.5170    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282    1.3457    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 24 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 36 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
  4 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 64 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 70 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  2  0
 32 26  1  0
 44 38  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
  2 80  1  1
  3 81  1  0
  3 82  1  0
  3 83  1  0
  4 84  1  1
  5 85  1  0
  8 86  1  0
  8 87  1  0
  9 88  1  0
 12 89  1  1
 13 90  1  0
 13 91  1  0
 15 92  1  0
 15 93  1  0
 17 94  1  0
 20 95  1  0
 20 96  1  0
 21 97  1  0
 24 98  1  6
 25 99  1  0
 25100  1  0
 27101  1  0
 28102  1  0
 30103  1  0
 31104  1  0
 32105  1  0
 33106  1  0
 36107  1  1
 37108  1  0
 37109  1  0
 39110  1  0
 40111  1  0
 42112  1  0
 43113  1  0
 44114  1  0
 45115  1  0
 48116  1  1
 49117  1  0
 49118  1  0
 50119  1  0
 50120  1  0
 51121  1  0
 51122  1  0
 52123  1  0
 52124  1  0
 53125  1  0
 53126  1  0
 54127  1  0
 54128  1  0
 57129  1  0
 58130  1  6
 59131  1  0
 59132  1  0
 60133  1  0
 63134  1  0
 64135  1  1
 65136  1  0
 65137  1  0
 66138  1  0
 69139  1  0
 70140  1  6
 71141  1  0
 73142  1  0
 73143  1  0
 75144  1  0
 75145  1  0
M  END
Download

3D SDF for NP0023327 (Piscicocin V1a)


  Mrv1652307042108173D          

145146  0  0  0  0            999 V2000
    6.6472    0.2143   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.7858   -0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4306   -0.9557   -2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -2.2198    0.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9797   -3.0979   -0.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.7887   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -1.6098   -0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -3.5626   -1.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5843   -2.4629   -1.6659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.9404   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -2.4681    0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.7122   -0.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2278   -0.3960   -1.7017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0066    0.7810   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    1.8365   -2.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    0.9602   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -0.5448    0.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.3104    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.1598    0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.0810    3.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5065    0.6718    3.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -0.1721    2.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -1.1354    2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834    0.3034    2.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3419    0.7878    4.3264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7546    1.2727    4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8972    0.6320    4.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1023    0.9762    3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985    2.1665    2.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2483    2.5599    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327    2.8372    2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694    2.5040    3.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -0.2635    2.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -0.3013    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -0.1023    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724   -0.5641    0.1275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7989   -1.9089    0.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2959   -1.9573   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0846   -1.3970    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4713   -1.3414    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1493   -1.8621   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5307   -1.7584   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3262   -2.3647   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983   -2.4174   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2690    0.4531   -0.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    1.4106   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2404    1.4307   -2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9933    2.6129   -1.6269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3271    3.7584   -2.1378 N   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0793    2.2272   -2.6907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1337    0.6351   -2.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3541    0.2765   -3.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5746    0.8699   -2.6973 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7242    0.3651   -3.4960 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.3259   -2.2913   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -2.9182   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -1.8104    0.7513 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518   -1.5929    0.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9931   -1.5282    2.3770 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3852   -1.5389    2.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1062   -0.5499   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766   -0.8767   -1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542    0.6809    0.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1056    1.8053   -0.1116 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1852    2.3530   -1.2182 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0675    3.7908   -1.8777 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3597    1.5888   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    0.1937    0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7764    1.2920   -0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994    0.0907   -0.0995 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7522   -1.1663   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1861   -1.1272   -1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6662    0.0963    1.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6436    1.1309    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4102    1.7245    0.7274 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.4074    2.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792    0.0588   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    1.2674   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    0.1499    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -0.3797   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -0.4585   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -2.0339   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   -0.5256   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -2.0243    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -4.0411   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -3.9342   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -4.3495   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -2.1280   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    0.1758   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -0.1398   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.2713   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    2.4991   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    2.0123   -3.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -1.2436    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.5716    3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -0.9754    3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    1.4911    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315    1.4027    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032    1.5749    4.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909   -0.0602    4.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9020   -0.3180    4.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9903    0.4289    3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4238    2.2062    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9129    3.8316    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243    3.0024    3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457   -0.7006    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0569   -0.1055    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651   -2.4896    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701   -2.4535   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6567   -1.0134    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0998   -0.9459    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0715   -2.1008   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7866   -2.7627   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3496   -2.8746   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -0.3301   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008    2.6833   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3506    4.5377   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6834    4.0499   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0031    2.5940   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6983    2.3941   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2324    0.2780   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3068    0.4605   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450   -0.7965   -3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2444    0.7695   -4.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7589    0.6234   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5922    1.9734   -2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2693   -0.3171   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3026   -0.3599   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017   -1.5853    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -2.5178    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978   -2.2776    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851   -0.5433    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8100   -2.2280    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1982    0.8434    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    2.6816    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    2.6802   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386    1.6260   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    4.3151   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2610    1.9790   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4039    0.0434   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6738   -2.0889   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8633   -0.9192    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7273    0.4679    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9982    2.5170    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282    1.3457    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  4 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  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
 64 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
 32 26  1  0  0  0  0
 44 38  1  0  0  0  0
  1 77  1  0  0  0  0
  1 78  1  0  0  0  0
  1 79  1  0  0  0  0
  2 80  1  1  0  0  0
  3 81  1  0  0  0  0
  3 82  1  0  0  0  0
  3 83  1  0  0  0  0
  4 84  1  1  0  0  0
  5 85  1  0  0  0  0
  8 86  1  0  0  0  0
  8 87  1  0  0  0  0
  9 88  1  0  0  0  0
 12 89  1  1  0  0  0
 13 90  1  0  0  0  0
 13 91  1  0  0  0  0
 15 92  1  0  0  0  0
 15 93  1  0  0  0  0
 17 94  1  0  0  0  0
 20 95  1  0  0  0  0
 20 96  1  0  0  0  0
 21 97  1  0  0  0  0
 24 98  1  6  0  0  0
 25 99  1  0  0  0  0
 25100  1  0  0  0  0
 27101  1  0  0  0  0
 28102  1  0  0  0  0
 30103  1  0  0  0  0
 31104  1  0  0  0  0
 32105  1  0  0  0  0
 33106  1  0  0  0  0
 36107  1  1  0  0  0
 37108  1  0  0  0  0
 37109  1  0  0  0  0
 39110  1  0  0  0  0
 40111  1  0  0  0  0
 42112  1  0  0  0  0
 43113  1  0  0  0  0
 44114  1  0  0  0  0
 45115  1  0  0  0  0
 48116  1  1  0  0  0
 49117  1  0  0  0  0
 49118  1  0  0  0  0
 50119  1  0  0  0  0
 50120  1  0  0  0  0
 51121  1  0  0  0  0
 51122  1  0  0  0  0
 52123  1  0  0  0  0
 52124  1  0  0  0  0
 53125  1  0  0  0  0
 53126  1  0  0  0  0
 54127  1  0  0  0  0
 54128  1  0  0  0  0
 57129  1  0  0  0  0
 58130  1  6  0  0  0
 59131  1  0  0  0  0
 59132  1  0  0  0  0
 60133  1  0  0  0  0
 63134  1  0  0  0  0
 64135  1  1  0  0  0
 65136  1  0  0  0  0
 65137  1  0  0  0  0
 66138  1  0  0  0  0
 69139  1  0  0  0  0
 70140  1  6  0  0  0
 71141  1  0  0  0  0
 73142  1  0  0  0  0
 73143  1  0  0  0  0
 75144  1  0  0  0  0
 75145  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C(=O)N([H])[H])C([H])([H])S[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H69N13O15S/c1-24(2)40(47(75)58-34(22-62)45(73)59-35(23-76)46(74)54-27(21-61)17-36(50)65)60-39(68)20-53-43(71)33(18-37(51)66)55-38(67)19-52-42(70)31(15-25-6-10-28(63)11-7-25)57-44(72)32(16-26-8-12-29(64)13-9-26)56-41(69)30(49)5-3-4-14-48/h6-13,21,24,27,30-35,40,62-64,76H,3-5,14-20,22-23,48-49H2,1-2H3,(H2,50,65)(H2,51,66)(H,52,70)(H,53,71)(H,54,74)(H,55,67)(H,56,69)(H,57,72)(H,58,75)(H,59,73)(H,60,68)/t27-,30-,31-,32-,33+,34+,35+,40+/m0/s1

> <INCHI_KEY>
DXSXQNCOTGEZIS-UHFFFAOYSA-N

> <FORMULA>
C47H69N13O15S

> <MOLECULAR_WEIGHT>
1088.21

> <EXACT_MASS>
1087.475679748

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
111.36919528356694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-({[(1R)-1-{[(1R)-1-{[(1S)-1-{[(2S)-1-carbamoyl-3-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)-2-{2-[(2S)-2-{2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanamido]acetamido}butanediamide

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-8.106994129739302

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.58168560297992

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.125911734828652

> <JCHEM_PKA_STRONGEST_BASIC>
10.48232989734184

> <JCHEM_POLAR_SURFACE_AREA>
477.8799999999998

> <JCHEM_REFRACTIVITY>
270.7535000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-({[(1R)-1-{[(1R)-1-{[(1S)-1-{[(2S)-1-carbamoyl-3-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)-2-{2-[(2S)-2-{2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanamido]acetamido}succinamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023327 (Piscicocin V1a)

     RDKit          3D

145146  0  0  0  0  0  0  0  0999 V2000
    6.6472    0.2143   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.7858   -0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4306   -0.9557   -2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -2.2198    0.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9797   -3.0979   -0.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.7887   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -1.6098   -0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -3.5626   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -2.4629   -1.6659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.9404   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -2.4681    0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.7122   -0.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2278   -0.3960   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    0.7810   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    1.8365   -2.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    0.9602   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -0.5448    0.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.3104    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.1598    0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.0810    3.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.6718    3.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -0.1721    2.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -1.1354    2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834    0.3034    2.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3419    0.7878    4.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    1.2727    4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8972    0.6320    4.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1023    0.9762    3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985    2.1665    2.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2483    2.5599    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327    2.8372    2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694    2.5040    3.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -0.2635    2.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -0.3013    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -0.1023    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724   -0.5641    0.1275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7989   -1.9089    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2959   -1.9573   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0846   -1.3970    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4713   -1.3414    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1493   -1.8621   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5307   -1.7584   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3262   -2.3647   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983   -2.4174   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2690    0.4531   -0.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    1.4106   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2404    1.4307   -2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9933    2.6129   -1.6269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3271    3.7584   -2.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0793    2.2272   -2.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337    0.6351   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3541    0.2765   -3.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5746    0.8699   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7242    0.3651   -3.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259   -2.2913   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -2.9182   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -1.8104    0.7513 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518   -1.5929    0.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9931   -1.5282    2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852   -1.5389    2.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1062   -0.5499   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766   -0.8767   -1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542    0.6809    0.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1056    1.8053   -0.1116 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1852    2.3530   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0675    3.7908   -1.8777 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3597    1.5888   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    0.1937    0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7764    1.2920   -0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994    0.0907   -0.0995 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7522   -1.1663   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1861   -1.1272   -1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6662    0.0963    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6436    1.1309    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4102    1.7245    0.7274 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.4074    2.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792    0.0588   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    1.2674   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    0.1499    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -0.3797   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -0.4585   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -2.0339   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   -0.5256   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -2.0243    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -4.0411   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -3.9342   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -4.3495   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -2.1280   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    0.1758   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -0.1398   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.2713   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    2.4991   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    2.0123   -3.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -1.2436    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.5716    3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -0.9754    3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    1.4911    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315    1.4027    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032    1.5749    4.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909   -0.0602    4.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9020   -0.3180    4.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9903    0.4289    3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4238    2.2062    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9129    3.8316    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243    3.0024    3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457   -0.7006    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0569   -0.1055    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651   -2.4896    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701   -2.4535   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6567   -1.0134    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0998   -0.9459    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0715   -2.1008   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7866   -2.7627   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3496   -2.8746   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -0.3301   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008    2.6833   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3506    4.5377   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6834    4.0499   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0031    2.5940   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6983    2.3941   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2324    0.2780   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3068    0.4605   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450   -0.7965   -3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2444    0.7695   -4.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7589    0.6234   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5922    1.9734   -2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2693   -0.3171   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3026   -0.3599   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017   -1.5853    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -2.5178    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978   -2.2776    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851   -0.5433    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8100   -2.2280    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1982    0.8434    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    2.6816    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    2.6802   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386    1.6260   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    4.3151   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2610    1.9790   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4039    0.0434   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6738   -2.0889   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8633   -0.9192    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7273    0.4679    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9982    2.5170    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282    1.3457    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 24 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 36 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
  4 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 64 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 70 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  2  0
 32 26  1  0
 44 38  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
  2 80  1  1
  3 81  1  0
  3 82  1  0
  3 83  1  0
  4 84  1  1
  5 85  1  0
  8 86  1  0
  8 87  1  0
  9 88  1  0
 12 89  1  1
 13 90  1  0
 13 91  1  0
 15 92  1  0
 15 93  1  0
 17 94  1  0
 20 95  1  0
 20 96  1  0
 21 97  1  0
 24 98  1  6
 25 99  1  0
 25100  1  0
 27101  1  0
 28102  1  0
 30103  1  0
 31104  1  0
 32105  1  0
 33106  1  0
 36107  1  1
 37108  1  0
 37109  1  0
 39110  1  0
 40111  1  0
 42112  1  0
 43113  1  0
 44114  1  0
 45115  1  0
 48116  1  1
 49117  1  0
 49118  1  0
 50119  1  0
 50120  1  0
 51121  1  0
 51122  1  0
 52123  1  0
 52124  1  0
 53125  1  0
 53126  1  0
 54127  1  0
 54128  1  0
 57129  1  0
 58130  1  6
 59131  1  0
 59132  1  0
 60133  1  0
 63134  1  0
 64135  1  1
 65136  1  0
 65137  1  0
 66138  1  0
 69139  1  0
 70140  1  6
 71141  1  0
 73142  1  0
 73143  1  0
 75144  1  0
 75145  1  0
M  END
Download

PDB for NP0023327 (Piscicocin V1a)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.647   0.214  -0.250  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.590  -0.786  -0.635  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.431  -0.956  -2.069  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.893  -2.220   0.019  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.980  -3.098  -0.633  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.738  -2.789  -0.894  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.249  -1.610  -0.587  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.572  -3.563  -1.552  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.584  -2.463  -1.666  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.116  -1.940  -0.420  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.417  -2.468   0.660  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.248  -0.712  -0.397  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.228  -0.396  -1.702  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.007   0.781  -2.022  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.578   1.837  -2.883  0.00  0.00           N+0
HETATM   16  O   UNK     0      -2.193   0.960  -1.546  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.195  -0.545   0.925  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.116   0.310   1.538  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.778   1.160   0.974  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.258   0.081   3.066  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.506   0.672   3.375  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.600  -0.172   2.697  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.121  -1.135   2.051  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.883   0.303   2.911  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.342   0.788   4.326  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.755   1.273   4.038  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.897   0.632   4.100  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.102   0.976   3.501  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.098   2.167   2.704  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.248   2.560   2.032  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.933   2.837   2.646  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.769   2.504   3.235  0.00  0.00           C+0
HETATM   33  N   UNK     0      -6.023  -0.264   2.240  0.00  0.00           N+0
HETATM   34  C   UNK     0      -5.975  -0.301   0.832  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.018  -0.102   0.118  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.372  -0.564   0.128  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.799  -1.909   0.078  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.296  -1.957  -0.262  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.085  -1.397   0.771  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.471  -1.341   0.666  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.149  -1.862  -0.516  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.531  -1.758  -0.509  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.326  -2.365  -1.453  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.898  -2.417  -1.352  0.00  0.00           C+0
HETATM   45  N   UNK     0      -7.269   0.453  -0.793  0.00  0.00           N+0
HETATM   46  C   UNK     0      -7.008   1.411  -1.846  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.240   1.431  -2.745  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.993   2.613  -1.627  0.00  0.00           C+0
HETATM   49  N   UNK     0      -7.327   3.758  -2.138  0.00  0.00           N+0
HETATM   50  C   UNK     0      -9.079   2.227  -2.691  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.134   0.635  -2.485  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.354   0.277  -3.361  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.575   0.870  -2.697  0.00  0.00           C+0
HETATM   54  N   UNK     0     -12.724   0.365  -3.496  0.00  0.00           N+0
HETATM   55  C   UNK     0       7.326  -2.291  -0.118  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.622  -2.918  -1.314  0.00  0.00           O+0
HETATM   57  N   UNK     0       8.205  -1.810   0.751  0.00  0.00           N+0
HETATM   58  C   UNK     0       9.552  -1.593   0.984  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.993  -1.528   2.377  0.00  0.00           C+0
HETATM   60  O   UNK     0      11.385  -1.539   2.549  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.106  -0.550  -0.013  0.00  0.00           C+0
HETATM   62  O   UNK     0      10.177  -0.877  -1.161  0.00  0.00           O+0
HETATM   63  N   UNK     0      10.454   0.681   0.603  0.00  0.00           N+0
HETATM   64  C   UNK     0      11.106   1.805  -0.112  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.185   2.353  -1.218  0.00  0.00           C+0
HETATM   66  S   UNK     0      11.068   3.791  -1.878  0.00  0.00           S+0
HETATM   67  C   UNK     0      12.360   1.589  -0.368  0.00  0.00           C+0
HETATM   68  O   UNK     0      12.320   0.194   0.460  0.00  0.00           O+0
HETATM   69  N   UNK     0      13.776   1.292  -0.623  0.00  0.00           N+0
HETATM   70  C   UNK     0      14.399   0.091  -0.100  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.752  -1.166  -0.536  0.00  0.00           C+0
HETATM   72  O   UNK     0      13.186  -1.127  -1.672  0.00  0.00           O+0
HETATM   73  C   UNK     0      14.666   0.096   1.371  0.00  0.00           C+0
HETATM   74  C   UNK     0      15.644   1.131   1.751  0.00  0.00           C+0
HETATM   75  N   UNK     0      16.410   1.724   0.727  0.00  0.00           N+0
HETATM   76  O   UNK     0      15.718   1.407   2.978  0.00  0.00           O+0
HETATM   77  H   UNK     0       7.479   0.059  -1.030  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.308   1.267  -0.508  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.079   0.150   0.690  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.673  -0.380  -0.101  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.486  -0.459  -2.498  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.353  -2.034  -2.368  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.269  -0.526  -2.713  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.477  -2.024   1.061  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.440  -4.041  -0.925  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.902  -3.934  -2.525  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.201  -4.349  -0.914  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.250  -2.128  -2.580  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.163   0.176  -0.308  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.796  -0.140  -2.318  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.634  -1.271  -2.295  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.175   2.499  -2.472  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.909   2.012  -3.840  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.319  -1.244   1.655  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.411   0.572   3.543  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.251  -0.975   3.248  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.777   1.491   3.908  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.832   1.403   2.356  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.703   1.575   4.654  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.391  -0.060   4.989  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.902  -0.318   4.738  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.990   0.429   3.585  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.424   2.206   1.118  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.913   3.832   2.031  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.824   3.002   3.194  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.846  -0.701   2.719  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.057  -0.106   1.038  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.565  -2.490   0.993  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.370  -2.454  -0.837  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.657  -1.013   1.661  0.00  0.00           H+0
HETATM  111  H   UNK     0     -12.100  -0.946   1.420  0.00  0.00           H+0
HETATM  112  H   UNK     0     -14.072  -2.101  -1.346  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.787  -2.763  -2.363  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.350  -2.875  -2.179  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.336  -0.330  -1.426  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.401   2.683  -0.663  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.351   4.538  -1.501  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.683   4.050  -3.082  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.003   2.594  -2.386  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.698   2.394  -3.651  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.232   0.278  -2.936  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.307   0.461  -1.458  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.345  -0.797  -3.541  0.00  0.00           H+0
HETATM  124  H   UNK     0     -10.244   0.770  -4.370  0.00  0.00           H+0
HETATM  125  H   UNK     0     -11.759   0.623  -1.681  0.00  0.00           H+0
HETATM  126  H   UNK     0     -11.592   1.973  -2.858  0.00  0.00           H+0
HETATM  127  H   UNK     0     -13.269  -0.317  -2.844  0.00  0.00           H+0
HETATM  128  H   UNK     0     -12.303  -0.360  -4.201  0.00  0.00           H+0
HETATM  129  H   UNK     0       7.602  -1.585   1.773  0.00  0.00           H+0
HETATM  130  H   UNK     0      10.156  -2.518   0.519  0.00  0.00           H+0
HETATM  131  H   UNK     0       9.498  -2.278   3.002  0.00  0.00           H+0
HETATM  132  H   UNK     0       9.685  -0.543   2.871  0.00  0.00           H+0
HETATM  133  H   UNK     0      11.810  -2.228   2.002  0.00  0.00           H+0
HETATM  134  H   UNK     0      10.198   0.843   1.655  0.00  0.00           H+0
HETATM  135  H   UNK     0      10.942   2.682   0.700  0.00  0.00           H+0
HETATM  136  H   UNK     0       9.271   2.680  -0.776  0.00  0.00           H+0
HETATM  137  H   UNK     0       9.939   1.626  -1.976  0.00  0.00           H+0
HETATM  138  H   UNK     0      11.940   4.315  -0.960  0.00  0.00           H+0
HETATM  139  H   UNK     0      14.261   1.979  -1.229  0.00  0.00           H+0
HETATM  140  H   UNK     0      15.404   0.043  -0.646  0.00  0.00           H+0
HETATM  141  H   UNK     0      13.674  -2.089  -0.078  0.00  0.00           H+0
HETATM  142  H   UNK     0      14.863  -0.919   1.739  0.00  0.00           H+0
HETATM  143  H   UNK     0      13.727   0.468   1.942  0.00  0.00           H+0
HETATM  144  H   UNK     0      15.998   2.517   0.202  0.00  0.00           H+0
HETATM  145  H   UNK     0      17.328   1.346   0.525  0.00  0.00           H+0
CONECT    1    2   77   78   79                                             
CONECT    2    1    3    4   80                                             
CONECT    3    2   81   82   83                                             
CONECT    4    2    5   55   84                                             
CONECT    5    4    6   85                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   86   87                                             
CONECT    9    8   10   88                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17   89                                             
CONECT   13   12   14   90   91                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   92   93                                                  
CONECT   16   14                                                            
CONECT   17   12   18   94                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   95   96                                             
CONECT   21   20   22   97                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33   98                                             
CONECT   25   24   26   99  100                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   28  101                                                  
CONECT   28   27   29  102                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29  103                                                       
CONECT   31   29   32  104                                                  
CONECT   32   31   26  105                                                  
CONECT   33   24   34  106                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   45  107                                             
CONECT   37   36   38  108  109                                             
CONECT   38   37   39   44                                                  
CONECT   39   38   40  110                                                  
CONECT   40   39   41  111                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  112                                                       
CONECT   43   41   44  113                                                  
CONECT   44   43   38  114                                                  
CONECT   45   36   46  115                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50  116                                             
CONECT   49   48  117  118                                                  
CONECT   50   48   51  119  120                                             
CONECT   51   50   52  121  122                                             
CONECT   52   51   53  123  124                                             
CONECT   53   52   54  125  126                                             
CONECT   54   53  127  128                                                  
CONECT   55    4   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58  129                                                  
CONECT   58   57   59   61  130                                             
CONECT   59   58   60  131  132                                             
CONECT   60   59  133                                                       
CONECT   61   58   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64  134                                                  
CONECT   64   63   65   67  135                                             
CONECT   65   64   66  136  137                                             
CONECT   66   65  138                                                       
CONECT   67   64   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70  139                                                  
CONECT   70   69   71   73  140                                             
CONECT   71   70   72  141                                                  
CONECT   72   71                                                            
CONECT   73   70   74  142  143                                             
CONECT   74   73   75   76                                                  
CONECT   75   74  144  145                                                  
CONECT   76   74                                                            
CONECT   77    1                                                            
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    2                                                            
CONECT   81    3                                                            
CONECT   82    3                                                            
CONECT   83    3                                                            
CONECT   84    4                                                            
CONECT   85    5                                                            
CONECT   86    8                                                            
CONECT   87    8                                                            
CONECT   88    9                                                            
CONECT   89   12                                                            
CONECT   90   13                                                            
CONECT   91   13                                                            
CONECT   92   15                                                            
CONECT   93   15                                                            
CONECT   94   17                                                            
CONECT   95   20                                                            
CONECT   96   20                                                            
CONECT   97   21                                                            
CONECT   98   24                                                            
CONECT   99   25                                                            
CONECT  100   25                                                            
CONECT  101   27                                                            
CONECT  102   28                                                            
CONECT  103   30                                                            
CONECT  104   31                                                            
CONECT  105   32                                                            
CONECT  106   33                                                            
CONECT  107   36                                                            
CONECT  108   37                                                            
CONECT  109   37                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   42                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   53                                                            
CONECT  127   54                                                            
CONECT  128   54                                                            
CONECT  129   57                                                            
CONECT  130   58                                                            
CONECT  131   59                                                            
CONECT  132   59                                                            
CONECT  133   60                                                            
CONECT  134   63                                                            
CONECT  135   64                                                            
CONECT  136   65                                                            
CONECT  137   65                                                            
CONECT  138   66                                                            
CONECT  139   69                                                            
CONECT  140   70                                                            
CONECT  141   71                                                            
CONECT  142   73                                                            
CONECT  143   73                                                            
CONECT  144   75                                                            
CONECT  145   75                                                            
MASTER        0    0    0    0    0    0    0    0  145    0  292    0
END
Download

3D PDB for NP0023327 (Piscicocin V1a)

Download
SMILES for NP0023327 (Piscicocin V1a)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C(=O)N([H])[H])C([H])([H])S[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
Download
INCHI for NP0023327 (Piscicocin V1a)
InChI=1S/C47H69N13O15S/c1-24(2)40(47(75)58-34(22-62)45(73)59-35(23-76)46(74)54-27(21-61)17-36(50)65)60-39(68)20-53-43(71)33(18-37(51)66)55-38(67)19-52-42(70)31(15-25-6-10-28(63)11-7-25)57-44(72)32(16-26-8-12-29(64)13-9-26)56-41(69)30(49)5-3-4-14-48/h6-13,21,24,27,30-35,40,62-64,76H,3-5,14-20,22-23,48-49H2,1-2H3,(H2,50,65)(H2,51,66)(H,52,70)(H,53,71)(H,54,74)(H,55,67)(H,56,69)(H,57,72)(H,58,75)(H,59,73)(H,60,68)/t27-,30-,31-,32-,33+,34+,35+,40+/m0/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-({[1-({2-hydroxy-1-[(1-{[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidateGenerator
2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-({[1-({2-hydroxy-1-[(1-{[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-sulphanylethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidateGenerator
2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-({[1-({2-hydroxy-1-[(1-{[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-sulphanylethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidic acidGenerator
Chemical FormulaC47H69N13O15S
Average Mass1088.2100 Da
Monoisotopic Mass1087.47568 Da
IUPAC NameN-({[(1R)-1-{[(1R)-1-{[(1S)-1-{[(2S)-1-carbamoyl-3-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)-2-{2-[(2S)-2-{2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanamido]acetamido}butanediamide
Traditional NameN-({[(1R)-1-{[(1R)-1-{[(1S)-1-{[(2S)-1-carbamoyl-3-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)-2-{2-[(2S)-2-{2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanamido]acetamido}succinamide
CAS Registry NumberNot Available
SMILES
CC(C)C(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CC(N)=O)C=O
InChI Identifier
InChI=1S/C47H69N13O15S/c1-24(2)40(47(75)58-34(22-62)45(73)59-35(23-76)46(74)54-27(21-61)17-36(50)65)60-39(68)20-53-43(71)33(18-37(51)66)55-38(67)19-52-42(70)31(15-25-6-10-28(63)11-7-25)57-44(72)32(16-26-8-12-29(64)13-9-26)56-41(69)30(49)5-3-4-14-48/h6-13,21,24,27,30-35,40,62-64,76H,3-5,14-20,22-23,48-49H2,1-2H3,(H2,50,65)(H2,51,66)(H,52,70)(H,53,71)(H,54,74)(H,55,67)(H,56,69)(H,57,72)(H,58,75)(H,59,73)(H,60,68)
InChI KeyDXSXQNCOTGEZIS-UHFFFAOYSA-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
CarnobacteriumNPAtlas
Carnobacterium maltaromaticumLOTUS Database
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
logP-0.75ALOGPS
logP-8.1ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.13ChemAxon
pKa (Strongest Basic)10.48ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area477.88 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity270.75 m³·mol⁻¹ChemAxon
Polarizability111.37 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA007439  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444074  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139585178  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Bhugaloo-Vial P, Dousset X, Metivier A, Sorokine O, Anglade P, Boyaval P, Marion D: Purification and amino acid sequences of piscicocins V1a and V1b, two class IIa bacteriocins secreted by Carnobacterium piscicola V1 that display significantly different levels of specific inhibitory activity. Appl Environ Microbiol. 1996 Dec;62(12):4410-6. doi: 10.1128/AEM.62.12.4410-4416.1996. [PubMed:8953713  ]