NP-MRD: Showing NP-Card for Argifin (NP0003408)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 00:40:26 UTC

Updated at

2021-07-15 16:46:21 UTC

NP-MRD ID

NP0003408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Argifin

Provided By

NPAtlas

Description

Argifin is found in Gliocladium and Gliocladium sp. FTD-0668. It was first documented in 2000 (PMID: 10966077). Based on a literature review very few articles have been published on (2S,5R,8R,11R,15S)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid (PMID: 26389497) (PMID: 26389486) (PMID: 26389480) (PMID: 26389479).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

 89 90  0  0  0  0            999 V2000
    9.5723   -0.8867    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788   -0.3803    1.5040 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.7872    0.1251    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    1.2556    0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -0.6096    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -0.0757   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    1.1866   -1.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -0.6862   -0.9977 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.2248   -1.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8089    0.9796   -1.5789 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9157    1.1871   -0.4560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6261    0.4372   -0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1159    0.6674   -1.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.6355   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.1472   -2.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    3.0937   -1.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0782    3.5674   -2.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    3.7484   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    4.0780    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    3.6343    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.8890    0.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2455    4.1489    0.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3017    5.1974    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    5.1046   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    6.2616    1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    3.1952   -0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688    1.7818   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    1.0827   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    1.1821    0.8902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7432   -0.2486    0.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9987   -1.0897    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -1.8867    1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -1.0346   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -0.5485    1.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -1.0053    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -0.2692    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -2.2725    1.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9757   -3.3424    1.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6782   -4.7121    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -5.2289   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -6.5112   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -7.3314    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -6.7964    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -5.5128    1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.0624    0.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -3.1631   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.9646    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -1.3105    0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -1.0860    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295   -0.3129    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   -1.9101    2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531    0.7347    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.5229    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    2.0286   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    1.1877   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -1.0725   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    0.0723   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    1.2927   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    1.8311   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    2.2793   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.1605    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.9754    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -0.0809   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.4899   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    3.1064   -3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    3.3241   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    4.6548   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    4.0555   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    5.2501   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    5.7294    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    3.7097    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441    6.6487    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    3.5303   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.0914    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    1.7811    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.3559   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761   -1.0312    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.3464    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -2.6633    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -3.4654    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -3.0016    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.6319   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -6.8897   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -8.3207   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -7.4239    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -5.0984    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -4.0827   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -3.0893   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.9802   -1.4747 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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 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
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 12  1  0  0  0  0
 44 39  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  1  0  0  0
 13 63  1  0  0  0  0
 16 64  1  6  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 71  1  1  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  6  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 37 79  1  1  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 85  1  0  0  0  0
 44 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
M  END

     RDKit          3D

 89 90  0  0  0  0  0  0  0  0999 V2000
    9.5723   -0.8867    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788   -0.3803    1.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    0.1251    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    1.2556    0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -0.6096    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -0.0757   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    1.1866   -1.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -0.6862   -0.9977 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.2248   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    0.9796   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    1.1871   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    0.4372   -0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1159    0.6674   -1.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.6355   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.1472   -2.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    3.0937   -1.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0782    3.5674   -2.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    3.7484   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    4.0780    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    3.6343    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.8890    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    4.1489    0.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3017    5.1974    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    5.1046   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    6.2616    1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    3.1952   -0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688    1.7818   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    1.0827   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    1.1821    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -0.2486    0.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9987   -1.0897    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -1.8867    1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -1.0346   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -0.5485    1.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -1.0053    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -0.2692    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -2.2725    1.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9757   -3.3424    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -4.7121    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -5.2289   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -6.5112   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -7.3314    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -6.7964    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -5.5128    1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.0624    0.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -3.1631   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.9646    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -1.3105    0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -1.0860    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295   -0.3129    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   -1.9101    2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531    0.7347    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.5229    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    2.0286   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    1.1877   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -1.0725   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    0.0723   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    1.2927   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    1.8311   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    2.2793   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.1605    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.9754    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -0.0809   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.4899   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    3.1064   -3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    3.3241   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    4.6548   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    4.0555   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    5.2501   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    5.7294    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    3.7097    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441    6.6487    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    3.5303   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.0914    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    1.7811    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.3559   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761   -1.0312    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.3464    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -2.6633    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -3.4654    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -3.0016    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.6319   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -6.8897   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -8.3207   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -7.4239    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -5.0984    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -4.0827   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -3.0893   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.9802   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 37 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 12  1  0
 44 39  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  1
 13 63  1  0
 16 64  1  6
 17 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  1
 25 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 33 77  1  0
 34 78  1  0
 37 79  1  1
 38 80  1  0
 38 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 46 87  1  0
 46 88  1  0
 46 89  1  0
M  END


  Mrv1652307012117083D          

 89 90  0  0  0  0            999 V2000
    9.5723   -0.8867    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788   -0.3803    1.5040 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.7872    0.1251    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    1.2556    0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -0.6096    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -0.0757   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    1.1866   -1.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -0.6862   -0.9977 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.2248   -1.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8089    0.9796   -1.5789 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9157    1.1871   -0.4560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6261    0.4372   -0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1159    0.6674   -1.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.6355   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.1472   -2.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    3.0937   -1.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0782    3.5674   -2.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    3.7484   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    4.0780    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    3.6343    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.8890    0.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2455    4.1489    0.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3017    5.1974    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    5.1046   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    6.2616    1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    3.1952   -0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688    1.7818   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    1.0827   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    1.1821    0.8902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7432   -0.2486    0.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9987   -1.0897    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -1.8867    1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -1.0346   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -0.5485    1.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -1.0053    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -0.2692    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -2.2725    1.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9757   -3.3424    1.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6782   -4.7121    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -5.2289   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -6.5112   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -7.3314    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -6.7964    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -5.5128    1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.0624    0.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -3.1631   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.9646    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -1.3105    0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -1.0860    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295   -0.3129    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   -1.9101    2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531    0.7347    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.5229    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    2.0286   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    1.1877   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -1.0725   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    0.0723   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    1.2927   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    1.8311   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    2.2793   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.1605    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.9754    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -0.0809   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.4899   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    3.1064   -3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    3.3241   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    4.6548   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    4.0555   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    5.2501   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    5.7294    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    3.7097    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441    6.6487    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    3.5303   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.0914    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    1.7811    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.3559   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761   -1.0312    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.3464    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -2.6633    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -3.4654    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -3.0016    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.6319   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -6.8897   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -8.3207   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -7.4239    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -5.0984    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -4.0827   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -3.0893   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.9802   -1.4747 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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 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
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 12  1  0  0  0  0
 44 39  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  1  0  0  0
 13 63  1  0  0  0  0
 16 64  1  6  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 71  1  1  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  6  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 37 79  1  1  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 85  1  0  0  0  0
 44 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])\N=C(/N([H])[H])N([H])C(=O)N([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18-,19+,20+/m0/s1

> <INCHI_KEY>
UHBHXSDKGLPPGO-ABHMUUKNSA-N

> <FORMULA>
C29H41N9O10

> <MOLECULAR_WEIGHT>
675.7

> <EXACT_MASS>
675.297638556

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.97629620628769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,8R,11R,15S)-5-{3-[(E)-{amino[(methylcarbamoyl)amino]methylidene}amino]propyl}-8-benzyl-2,7-dimethyl-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-5.127494190962953

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.525866729181507

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.853173069560032

> <JCHEM_PKA_STRONGEST_BASIC>
8.11795198806934

> <JCHEM_POLAR_SURFACE_AREA>
290.82

> <JCHEM_REFRACTIVITY>
164.22369999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,8R,11R,15S)-5-{3-[(E)-{amino[(methylcarbamoyl)amino]methylidene}amino]propyl}-8-benzyl-2,7-dimethyl-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 90  0  0  0  0  0  0  0  0999 V2000
    9.5723   -0.8867    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788   -0.3803    1.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    0.1251    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    1.2556    0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -0.6096    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -0.0757   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    1.1866   -1.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -0.6862   -0.9977 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.2248   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    0.9796   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    1.1871   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    0.4372   -0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1159    0.6674   -1.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.6355   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.1472   -2.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    3.0937   -1.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0782    3.5674   -2.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    3.7484   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    4.0780    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    3.6343    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.8890    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    4.1489    0.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3017    5.1974    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    5.1046   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    6.2616    1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    3.1952   -0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688    1.7818   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    1.0827   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    1.1821    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -0.2486    0.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9987   -1.0897    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -1.8867    1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -1.0346   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -0.5485    1.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -1.0053    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -0.2692    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -2.2725    1.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9757   -3.3424    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -4.7121    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -5.2289   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -6.5112   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -7.3314    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -6.7964    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -5.5128    1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.0624    0.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -3.1631   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.9646    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -1.3105    0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -1.0860    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295   -0.3129    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   -1.9101    2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531    0.7347    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.5229    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    2.0286   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    1.1877   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -1.0725   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    0.0723   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    1.2927   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    1.8311   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    2.2793   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.1605    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.9754    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -0.0809   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.4899   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    3.1064   -3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    3.3241   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    4.6548   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    4.0555   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    5.2501   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    5.7294    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    3.7097    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441    6.6487    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    3.5303   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.0914    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    1.7811    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.3559   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761   -1.0312    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.3464    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -2.6633    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -3.4654    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -3.0016    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.6319   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -6.8897   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -8.3207   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -7.4239    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -5.0984    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -4.0827   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -3.0893   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.9802   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 37 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 12  1  0
 44 39  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  1
 13 63  1  0
 16 64  1  6
 17 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  1
 25 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 33 77  1  0
 34 78  1  0
 37 79  1  1
 38 80  1  0
 38 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 46 87  1  0
 46 88  1  0
 46 89  1  0
M  END

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       9.572  -0.887   2.403  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.679  -0.380   1.504  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.787   0.125   0.607  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.922   1.256   0.014  0.00  0.00           O+0
HETATM    5  N   UNK     0       6.567  -0.610   0.248  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.634  -0.076  -0.672  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.887   1.187  -1.274  0.00  0.00           N+0
HETATM    8  N   UNK     0       4.558  -0.686  -0.998  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.556  -0.225  -1.918  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.809   0.980  -1.579  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.916   1.187  -0.456  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.626   0.437  -0.303  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.116   0.667  -1.525  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.053   1.636  -1.876  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.185   1.147  -2.300  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.981   3.094  -1.853  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.078   3.567  -2.871  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.766   3.748  -0.615  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.743   4.078   0.366  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.553   3.634   1.546  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.950   4.889   0.126  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.245   4.149   0.426  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.302   5.197   0.449  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.248   5.105  -0.365  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.250   6.262   1.350  0.00  0.00           O+0
HETATM   26  N   UNK     0      -4.567   3.195  -0.598  0.00  0.00           N+0
HETATM   27  C   UNK     0      -4.669   1.782  -0.373  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.098   1.083  -1.315  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.292   1.182   0.890  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.743  -0.249   0.706  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.999  -1.090   0.782  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.191  -1.887   1.745  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.986  -1.035  -0.179  0.00  0.00           O+0
HETATM   34  N   UNK     0      -2.881  -0.549   1.827  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.583  -1.005   1.911  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.751  -0.269   2.559  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.966  -2.272   1.355  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.976  -3.342   1.320  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.678  -4.712   0.908  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.093  -5.229  -0.277  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.803  -6.511  -0.637  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.063  -7.331   0.219  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.645  -6.796   1.425  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.940  -5.513   1.775  0.00  0.00           C+0
HETATM   45  N   UNK     0      -0.073  -2.062   0.269  0.00  0.00           N+0
HETATM   46  C   UNK     0       0.032  -3.163  -0.725  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.798  -0.965   0.016  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.058  -1.311   0.093  0.00  0.00           O+0
HETATM   49  H   UNK     0      10.618  -1.086   2.051  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.729  -0.313   3.370  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.234  -1.910   2.769  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.453   0.735   1.375  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.453  -1.523   0.719  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.830   2.029  -0.686  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.123   1.188  -2.305  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.963  -1.073  -2.381  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.196   0.072  -2.851  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.291   1.293  -2.578  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.618   1.831  -1.577  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.606   2.279  -0.475  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.488   1.161   0.538  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.017   0.975   0.516  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.144  -0.081  -2.281  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.971   3.490  -2.244  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.113   3.106  -3.853  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.061   3.324  -2.473  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.075   4.655  -2.997  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.226   4.056  -0.372  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.025   5.250  -0.901  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.906   5.729   0.872  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.221   3.710   1.449  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.144   6.649   1.629  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.736   3.530  -1.561  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.174   1.091   1.563  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.556   1.781   1.476  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.308  -0.356  -0.276  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.976  -1.031   0.018  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.409  -0.346   2.769  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.271  -2.663   2.241  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.326  -3.465   2.406  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.918  -3.002   0.771  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.670  -4.632  -0.969  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.148  -6.890  -1.588  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.859  -8.321  -0.099  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.066  -7.424   2.104  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.597  -5.098   2.740  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.342  -4.083  -0.256  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.876  -3.089  -1.311  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.860  -2.980  -1.475  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   53                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   54   55                                                  
CONECT    8    6    9                                                       
CONECT    9    8   10   56   57                                             
CONECT   10    9   11   58   59                                             
CONECT   11   10   12   60   61                                             
CONECT   12   11   13   47   62                                             
CONECT   13   12   14   63                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   64                                             
CONECT   17   16   65   66   67                                             
CONECT   18   16   19   68                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   69   70                                             
CONECT   22   21   23   26   71                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   72                                                       
CONECT   26   22   27   73                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   74   75                                             
CONECT   30   29   31   34   76                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   77                                                       
CONECT   34   30   35   78                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45   79                                             
CONECT   38   37   39   80   81                                             
CONECT   39   38   40   44                                                  
CONECT   40   39   41   82                                                  
CONECT   41   40   42   83                                                  
CONECT   42   41   43   84                                                  
CONECT   43   42   44   85                                                  
CONECT   44   43   39   86                                                  
CONECT   45   37   46   47                                                  
CONECT   46   45   87   88   89                                             
CONECT   47   45   48   12                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   46                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  180    0
END

RDKit          3D

89 90  0  0  0  0  0  0  0  0999 V2000
    9.5723   -0.8867    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788   -0.3803    1.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    0.1251    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    1.2556    0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -0.6096    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -0.0757   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    1.1866   -1.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -0.6862   -0.9977 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.2248   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    0.9796   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    1.1871   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    0.4372   -0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1159    0.6674   -1.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.6355   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.1472   -2.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    3.0937   -1.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0782    3.5674   -2.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    3.7484   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    4.0780    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    3.6343    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.8890    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    4.1489    0.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3017    5.1974    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    5.1046   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    6.2616    1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    3.1952   -0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688    1.7818   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    1.0827   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    1.1821    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -0.2486    0.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9987   -1.0897    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -1.8867    1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -1.0346   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -0.5485    1.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -1.0053    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -0.2692    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -2.2725    1.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9757   -3.3424    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -4.7121    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -5.2289   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -6.5112   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -7.3314    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -6.7964    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -5.5128    1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.0624    0.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -3.1631   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.9646    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -1.3105    0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -1.0860    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295   -0.3129    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   -1.9101    2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531    0.7347    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.5229    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    2.0286   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    1.1877   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -1.0725   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    0.0723   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    1.2927   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    1.8311   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    2.2793   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.1605    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.9754    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -0.0809   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.4899   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    3.1064   -3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    3.3241   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    4.6548   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    4.0555   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    5.2501   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    5.7294    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    3.7097    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441    6.6487    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    3.5303   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.0914    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    1.7811    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.3559   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761   -1.0312    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.3464    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -2.6633    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -3.4654    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -3.0016    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.6319   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -6.8897   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -8.3207   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -7.4239    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -5.0984    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -4.0827   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -3.0893   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.9802   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 37 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 12  1  0
 44 39  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  1
 13 63  1  0
 16 64  1  6
 17 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  1
 25 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 33 77  1  0
 34 78  1  0
 37 79  1  1
 38 80  1  0
 38 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 46 87  1  0
 46 88  1  0
 46 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,5R,8R,11R,15S)-8-Benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylate	Generator

Chemical Formula

C₂₉H₄₁N₉O₁₀

Average Mass

675.7000 Da

Monoisotopic Mass

675.29764 Da

IUPAC Name

(2S,5R,8R,11R,15S)-5-{3-[(E)-{amino[(methylcarbamoyl)amino]methylidene}amino]propyl}-8-benzyl-2,7-dimethyl-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

Traditional Name

(2S,5R,8R,11R,15S)-5-{3-[(E)-{amino[(methylcarbamoyl)amino]methylidene}amino]propyl}-8-benzyl-2,7-dimethyl-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CNC(=O)NC(N)=NCCC[C@H]1NC(=O)[C@H](C)NC(=O)C[C@H](NC(=O)C[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)N(C)C1=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18-,19+,20+/m0/s1

InChI Key

UHBHXSDKGLPPGO-ABHMUUKNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gliocladium	NPAtlas	10966077
Gliocladium sp. FTD-0668	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.73	ALOGPS
logP	-5.1	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	8.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	290.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.22 m³·mol⁻¹	ChemAxon
Polarizability	67.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001619

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583549

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Arai N, Shiomi K, Iwai Y, Omura S: Argifin, a new chitinase inhibitor, produced by Gliocladium sp. FTD-0668. II. Isolation, physico-chemical properties, and structure elucidation. J Antibiot (Tokyo). 2000 Jun;53(6):609-14. doi: 10.7164/antibiotics.53.609. [PubMed:10966077 ]
Authors unspecified: Lung Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389497 ]
Authors unspecified: Endometrial Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:26389486 ]
Authors unspecified: Ewing Sarcoma and Undifferentiated Small Round Cell Sarcomas of Bone and Soft Tissue Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389480 ]
Authors unspecified: Bladder Cancer Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389479 ]

Showing NP-Card for Argifin (NP0003408)

MOL for NP0003408 (Argifin)

3D MOL for NP0003408 (Argifin)

3D SDF for NP0003408 (Argifin)

3D-SDF for NP0003408 (Argifin)

PDB for NP0003408 (Argifin)

3D PDB for NP0003408 (Argifin)

SMILES for NP0003408 (Argifin)

INCHI for NP0003408 (Argifin)

Structure for NP0003408 (Argifin)

3D Structure for NP0003408 (Argifin)