NP-MRD: Showing NP-Card for GE81112 (NP0006165)

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Record Information

Version

1.0

Created at

2020-12-09 03:12:48 UTC

Updated at

2021-07-15 16:54:01 UTC

NP-MRD ID

NP0006165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

GE81112

Provided By

NPAtlas

Description

GE81112 is found in Streptomyces sp. It was first documented in 2006 (PMID: 16380421). Based on a literature review very few articles have been published on 3-(5-chloro-1H-imidazol-2-yl)-2-({2-[(1,4-dihydroxy-2-{[hydroxy(3-hydroxypiperidin-2-yl)methylidene]amino}-5-(C-hydroxycarbonimidoyloxy)pentylidene)amino]-1-hydroxy-3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propylidene}amino)-3-hydroxypropanoic acid (PMID: 33416325) (PMID: 31610076) (PMID: 28489306) (PMID: 27986852) (PMID: 27231947) (PMID: 27071098).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119033D          

 80 82  0  0  0  0            999 V2000
   -3.2025    6.6264    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    5.6668   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    5.4827    0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    4.9380   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    3.9811   -1.7641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1294    2.7489   -0.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8383    2.9610    0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    1.9048   -1.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3353    0.6472   -0.1778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5880   -0.0223   -0.4403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -0.1736    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    0.2762    1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.8767    0.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6322   -0.8641    1.5368 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4104   -2.0344    1.8045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8501   -2.6255    0.4741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5927   -3.2452   -0.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4566   -2.2595   -0.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3232   -2.6939    0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.2020   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -1.0095   -1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.1566    0.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -1.0306   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2809   -2.0728    0.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2698   -3.1310    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -3.4871   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -4.5593    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -4.9086    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -5.9831    2.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -4.0440    1.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.1065   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.0034   -0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.3137    0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.6854    0.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3427    0.9786    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    0.3844    2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.8864    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.1619   -1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9860   -0.0452   -2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    1.1722   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034    1.0579   -0.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751    2.1806   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    2.9845   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    4.5784   -2.4261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.3421   -1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    6.6287    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    7.3436   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    3.6491   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    4.3771   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    2.1325   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    2.7900    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.6640   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    2.4897   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    0.9067    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.3850   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -0.3295   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675   -0.0355    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3362   -1.7371    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8370   -2.8161    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2693   -1.8783   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5569   -3.4423    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -3.6760   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -4.0701    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493   -2.1426   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -2.0958    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.4922    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.4525   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -1.6300    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.5920    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -2.9657   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -6.9083    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -5.8864    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -4.0837    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -1.1575    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    1.5795   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    1.7206    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.7980   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    0.3105   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026    2.4536   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.7410   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 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
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 18 13  1  0  0  0  0
 30 25  1  0  0  0  0
 45 40  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  6  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  1  0  0  0
 10 55  1  0  0  0  0
 13 56  1  6  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  6  0  0  0
 19 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  6  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 26 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  6  0  0  0
 37 76  1  0  0  0  0
 38 77  1  1  0  0  0
 39 78  1  0  0  0  0
 42 79  1  0  0  0  0
 45 80  1  0  0  0  0
M  END

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
   -3.2025    6.6264    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    5.6668   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    5.4827    0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    4.9380   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    3.9811   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294    2.7489   -0.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8383    2.9610    0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    1.9048   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.6472   -0.1778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5880   -0.0223   -0.4403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -0.1736    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    0.2762    1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.8767    0.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6322   -0.8641    1.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104   -2.0344    1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8501   -2.6255    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927   -3.2452   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566   -2.2595   -0.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3232   -2.6939    0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.2020   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -1.0095   -1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.1566    0.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -1.0306   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2809   -2.0728    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -3.1310    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -3.4871   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -4.5593    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -4.9086    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -5.9831    2.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -4.0440    1.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.1065   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.0034   -0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.3137    0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.6854    0.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3427    0.9786    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    0.3844    2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.8864    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.1619   -1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9860   -0.0452   -2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    1.1722   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034    1.0579   -0.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751    2.1806   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    2.9845   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    4.5784   -2.4261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.3421   -1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    6.6287    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    7.3436   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    3.6491   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    4.3771   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    2.1325   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    2.7900    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.6640   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    2.4897   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    0.9067    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.3850   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -0.3295   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675   -0.0355    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3362   -1.7371    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8370   -2.8161    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2693   -1.8783   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5569   -3.4423    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -3.6760   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -4.0701    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493   -2.1426   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -2.0958    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.4922    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.4525   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -1.6300    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.5920    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -2.9657   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -6.9083    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -5.8864    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -4.0837    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -1.1575    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    1.5795   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    1.7206    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.7980   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    0.3105   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026    2.4536   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.7410   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 23 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 18 13  1  0
 30 25  1  0
 45 40  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  6
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  1
 10 55  1  0
 13 56  1  6
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  6
 19 65  1  0
 22 66  1  0
 23 67  1  6
 24 68  1  0
 24 69  1  0
 26 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 33 74  1  0
 34 75  1  6
 37 76  1  0
 38 77  1  1
 39 78  1  0
 42 79  1  0
 45 80  1  0
M  END


  Mrv1652307012119033D          

 80 82  0  0  0  0            999 V2000
   -3.2025    6.6264    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    5.6668   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    5.4827    0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    4.9380   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    3.9811   -1.7641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1294    2.7489   -0.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8383    2.9610    0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    1.9048   -1.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3353    0.6472   -0.1778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5880   -0.0223   -0.4403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -0.1736    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    0.2762    1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.8767    0.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6322   -0.8641    1.5368 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4104   -2.0344    1.8045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8501   -2.6255    0.4741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5927   -3.2452   -0.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4566   -2.2595   -0.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3232   -2.6939    0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.2020   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -1.0095   -1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.1566    0.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -1.0306   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2809   -2.0728    0.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2698   -3.1310    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -3.4871   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -4.5593    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -4.9086    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -5.9831    2.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -4.0440    1.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.1065   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.0034   -0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.3137    0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.6854    0.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3427    0.9786    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    0.3844    2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.8864    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.1619   -1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9860   -0.0452   -2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    1.1722   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034    1.0579   -0.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751    2.1806   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    2.9845   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    4.5784   -2.4261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.3421   -1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    6.6287    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    7.3436   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    3.6491   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    4.3771   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    2.1325   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    2.7900    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.6640   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    2.4897   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    0.9067    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.3850   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -0.3295   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675   -0.0355    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3362   -1.7371    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8370   -2.8161    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2693   -1.8783   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5569   -3.4423    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -3.6760   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -4.0701    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493   -2.1426   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -2.0958    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.4922    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.4525   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -1.6300    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.5920    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -2.9657   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -6.9083    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -5.8864    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -4.0837    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -1.1575    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    1.5795   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    1.7206    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.7980   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    0.3105   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026    2.4536   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.7410   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 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
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 18 13  1  0  0  0  0
 30 25  1  0  0  0  0
 45 40  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  6  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  1  0  0  0
 10 55  1  0  0  0  0
 13 56  1  6  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  6  0  0  0
 19 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  6  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 26 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  6  0  0  0
 37 76  1  0  0  0  0
 38 77  1  1  0  0  0
 39 78  1  0  0  0  0
 42 79  1  0  0  0  0
 45 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])OC(=O)N([H])[H])C([H])([H])C1=C([H])N=C(N([H])[H])N1[H])[C@@]([H])(O[H])C1=NC([H])=C(Cl)N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H35ClN10O10/c25-14-7-29-18(34-14)17(38)16(22(42)43)35-20(40)11(4-9-6-30-23(26)31-9)32-19(39)12(5-10(36)8-45-24(27)44)33-21(41)15-13(37)2-1-3-28-15/h6-7,10-13,15-17,28,36-38H,1-5,8H2,(H2,27,44)(H,29,34)(H,32,39)(H,33,41)(H,35,40)(H,42,43)(H3,26,30,31)/t10-,11+,12+,13-,15+,16+,17+/m0/s1

> <INCHI_KEY>
XUPLSXHPJUYVNP-UHFFFAOYSA-N

> <FORMULA>
C24H35ClN10O10

> <MOLECULAR_WEIGHT>
659.05

> <EXACT_MASS>
658.2226151

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.71457028982284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[(2R)-3-(2-amino-1H-imidazol-5-yl)-2-[(2R,4S)-5-(carbamoyloxy)-4-hydroxy-2-{[(2R,3S)-3-hydroxypiperidin-2-yl]formamido}pentanamido]propanamido]-3-(5-chloro-1H-imidazol-2-yl)-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-7.252027637572843

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.511395522088685

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9575224052742914

> <JCHEM_PKA_STRONGEST_BASIC>
8.902122749478844

> <JCHEM_POLAR_SURFACE_AREA>
333.02000000000004

> <JCHEM_REFRACTIVITY>
150.84349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[(2R)-3-(2-amino-3H-imidazol-4-yl)-2-[(2R,4S)-5-(carbamoyloxy)-4-hydroxy-2-{[(2R,3S)-3-hydroxypiperidin-2-yl]formamido}pentanamido]propanamido]-3-(4-chloro-3H-imidazol-2-yl)-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
   -3.2025    6.6264    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    5.6668   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    5.4827    0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    4.9380   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    3.9811   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294    2.7489   -0.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8383    2.9610    0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    1.9048   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.6472   -0.1778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5880   -0.0223   -0.4403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -0.1736    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    0.2762    1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.8767    0.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6322   -0.8641    1.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104   -2.0344    1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8501   -2.6255    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927   -3.2452   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566   -2.2595   -0.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3232   -2.6939    0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.2020   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -1.0095   -1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.1566    0.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -1.0306   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2809   -2.0728    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -3.1310    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -3.4871   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -4.5593    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -4.9086    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -5.9831    2.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -4.0440    1.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.1065   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.0034   -0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.3137    0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.6854    0.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3427    0.9786    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    0.3844    2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.8864    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.1619   -1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9860   -0.0452   -2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    1.1722   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034    1.0579   -0.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751    2.1806   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    2.9845   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    4.5784   -2.4261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.3421   -1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    6.6287    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    7.3436   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    3.6491   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    4.3771   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    2.1325   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    2.7900    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.6640   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    2.4897   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    0.9067    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.3850   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -0.3295   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675   -0.0355    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3362   -1.7371    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8370   -2.8161    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2693   -1.8783   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5569   -3.4423    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -3.6760   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -4.0701    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493   -2.1426   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -2.0958    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.4922    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.4525   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -1.6300    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.5920    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -2.9657   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -6.9083    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -5.8864    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -4.0837    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -1.1575    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    1.5795   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    1.7206    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.7980   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    0.3105   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026    2.4536   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.7410   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 23 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 18 13  1  0
 30 25  1  0
 45 40  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  6
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  1
 10 55  1  0
 13 56  1  6
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  6
 19 65  1  0
 22 66  1  0
 23 67  1  6
 24 68  1  0
 24 69  1  0
 26 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 33 74  1  0
 34 75  1  6
 37 76  1  0
 38 77  1  1
 39 78  1  0
 42 79  1  0
 45 80  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  N   UNK     0      -3.203   6.626   0.004  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.174   5.667  -0.238  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.305   5.483   0.628  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.113   4.938  -1.403  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.186   3.981  -1.764  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.129   2.749  -0.913  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.838   2.961   0.416  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.368   1.905  -1.030  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.335   0.647  -0.178  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.588  -0.022  -0.440  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.538  -0.174   0.585  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.306   0.276   1.724  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.853  -0.877   0.345  0.00  0.00           C+0
HETATM   14  N   UNK     0      -6.632  -0.864   1.537  0.00  0.00           N+0
HETATM   15  C   UNK     0      -7.410  -2.034   1.805  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.850  -2.626   0.474  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.593  -3.245  -0.111  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.457  -2.260  -0.142  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.323  -2.694   0.545  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.171  -0.202  -0.500  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.270  -1.010  -1.457  0.00  0.00           O+0
HETATM   22  N   UNK     0       0.049  -0.157   0.211  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.199  -1.031  -0.157  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.281  -2.073   0.879  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.270  -3.131   0.704  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.107  -3.487  -0.319  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.831  -4.559   0.022  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.466  -4.909   1.274  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.950  -5.983   2.063  0.00  0.00           N+0
HETATM   30  N   UNK     0       2.523  -4.044   1.686  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.342  -0.107  -0.290  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.146   1.003  -0.927  0.00  0.00           O+0
HETATM   33  N   UNK     0       3.612  -0.314   0.213  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.680   0.685   0.019  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.343   0.979   1.303  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.949   0.384   2.335  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.369   1.886   1.365  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.651   0.162  -1.020  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.986  -0.045  -2.209  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.744   1.172  -1.191  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.003   1.058  -0.749  0.00  0.00           N+0
HETATM   42  C   UNK     0       8.675   2.181  -1.092  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.777   2.985  -1.761  0.00  0.00           C+0
HETATM   44 Cl   UNK     0       8.144   4.578  -2.426  0.00  0.00          Cl+0
HETATM   45  N   UNK     0       6.610   2.342  -1.805  0.00  0.00           N+0
HETATM   46  H   UNK     0      -3.755   6.629   0.874  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.398   7.344  -0.719  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.369   3.649  -2.826  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.131   4.377  -1.810  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.300   2.132  -1.343  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.595   2.790   1.028  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.499   1.664  -2.099  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.263   2.490  -0.721  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.309   0.907   0.900  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.775  -0.385  -1.387  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.342  -0.330  -0.473  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.268  -0.036   1.562  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.336  -1.737   2.352  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.837  -2.816   2.345  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.269  -1.878  -0.213  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.557  -3.442   0.701  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.849  -3.676  -1.097  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.297  -4.070   0.569  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.149  -2.143  -1.201  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.131  -2.096   1.333  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.161   0.492   1.008  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.932  -1.452  -1.144  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.355  -1.630   1.898  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.273  -2.592   0.893  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.158  -2.966  -1.250  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.487  -6.908   1.983  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.745  -5.886   2.717  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.057  -4.084   2.633  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.863  -1.157   0.767  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.199   1.579  -0.424  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.155   1.721   1.984  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.064  -0.798  -0.674  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.455   0.311  -3.005  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.703   2.454  -0.909  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.758   2.741  -2.262  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   48   49                                             
CONECT    6    5    7    8   50                                             
CONECT    7    6   51                                                       
CONECT    8    6    9   52   53                                             
CONECT    9    8   10   20   54                                             
CONECT   10    9   11   55                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18   56                                             
CONECT   14   13   15   57                                                  
CONECT   15   14   16   58   59                                             
CONECT   16   15   17   60   61                                             
CONECT   17   16   18   62   63                                             
CONECT   18   17   19   13   64                                             
CONECT   19   18   65                                                       
CONECT   20    9   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   66                                                  
CONECT   23   22   24   31   67                                             
CONECT   24   23   25   68   69                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   70                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   71   72                                                  
CONECT   30   28   25   73                                                  
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   74                                                  
CONECT   34   33   35   38   75                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   76                                                       
CONECT   38   34   39   40   77                                             
CONECT   39   38   78                                                       
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   79                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   40   80                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   42                                                            
CONECT   80   45                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

RDKit          3D

80 82  0  0  0  0  0  0  0  0999 V2000
   -3.2025    6.6264    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    5.6668   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    5.4827    0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    4.9380   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    3.9811   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294    2.7489   -0.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8383    2.9610    0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    1.9048   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.6472   -0.1778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5880   -0.0223   -0.4403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -0.1736    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    0.2762    1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.8767    0.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6322   -0.8641    1.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104   -2.0344    1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8501   -2.6255    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927   -3.2452   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566   -2.2595   -0.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3232   -2.6939    0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.2020   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -1.0095   -1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.1566    0.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -1.0306   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2809   -2.0728    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -3.1310    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -3.4871   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -4.5593    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -4.9086    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -5.9831    2.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -4.0440    1.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.1065   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.0034   -0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.3137    0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.6854    0.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3427    0.9786    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    0.3844    2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.8864    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.1619   -1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9860   -0.0452   -2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    1.1722   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034    1.0579   -0.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751    2.1806   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    2.9845   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    4.5784   -2.4261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.3421   -1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    6.6287    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    7.3436   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    3.6491   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    4.3771   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    2.1325   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    2.7900    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.6640   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    2.4897   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    0.9067    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.3850   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -0.3295   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675   -0.0355    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3362   -1.7371    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8370   -2.8161    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2693   -1.8783   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5569   -3.4423    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -3.6760   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -4.0701    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493   -2.1426   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -2.0958    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.4922    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.4525   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -1.6300    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.5920    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -2.9657   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -6.9083    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -5.8864    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -4.0837    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -1.1575    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    1.5795   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    1.7206    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.7980   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    0.3105   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026    2.4536   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.7410   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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  1 47  1  0
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  6 50  1  6
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  8 52  1  0
  8 53  1  0
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 45 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-(5-Chloro-1H-imidazol-2-yl)-2-({2-[(1,4-dihydroxy-2-{[hydroxy(3-hydroxypiperidin-2-yl)methylidene]amino}-5-(C-hydroxycarbonimidoyloxy)pentylidene)amino]-1-hydroxy-3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propylidene}amino)-3-hydroxypropanoate	Generator

Chemical Formula

C₂₄H₃₅ClN₁₀O₁₀

Average Mass

659.0500 Da

Monoisotopic Mass

658.22262 Da

IUPAC Name

(2R,3R)-2-[(2R)-3-(2-amino-1H-imidazol-5-yl)-2-[(2R,4S)-5-(carbamoyloxy)-4-hydroxy-2-{[(2R,3S)-3-hydroxypiperidin-2-yl]formamido}pentanamido]propanamido]-3-(5-chloro-1H-imidazol-2-yl)-3-hydroxypropanoic acid

Traditional Name

(2R,3R)-2-[(2R)-3-(2-amino-3H-imidazol-4-yl)-2-[(2R,4S)-5-(carbamoyloxy)-4-hydroxy-2-{[(2R,3S)-3-hydroxypiperidin-2-yl]formamido}pentanamido]propanamido]-3-(4-chloro-3H-imidazol-2-yl)-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

NC(=O)OCC(O)CC(NC(=O)C1NCCCC1O)C(=O)NC(CC1=CN=C(N)N1)C(=O)NC(C(O)C1=NC=C(Cl)N1)C(O)=O

InChI Identifier

InChI=1S/C24H35ClN10O10/c25-14-7-29-18(34-14)17(38)16(22(42)43)35-20(40)11(4-9-6-30-23(26)31-9)32-19(39)12(5-10(36)8-45-24(27)44)33-21(41)15-13(37)2-1-3-28-15/h6-7,10-13,15-17,28,36-38H,1-5,8H2,(H2,27,44)(H,29,34)(H,32,39)(H,33,41)(H,35,40)(H,42,43)(H3,26,30,31)

InChI Key

XUPLSXHPJUYVNP-UHFFFAOYSA-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
Streptomyces sp.	NPAtlas	16380421

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	-1.7	ALOGPS
logP	-7.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.02 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	150.84 m³·mol⁻¹	ChemAxon
Polarizability	63.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA003664

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9753104

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11578336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Brandi L, Fabbretti A, La Teana A, Abbondi M, Losi D, Donadio S, Gualerzi CO: Specific, efficient, and selective inhibition of prokaryotic translation initiation by a novel peptide antibiotic. Proc Natl Acad Sci U S A. 2006 Jan 3;103(1):39-44. doi: 10.1073/pnas.0507740102. Epub 2005 Dec 27. [PubMed:16380421 ]
Zwick CR 3rd, Sosa MB, Renata H: Modular Chemoenzymatic Synthesis of GE81112 B1 and Related Analogues Enables Elucidation of Its Key Pharmacophores. J Am Chem Soc. 2021 Jan 27;143(3):1673-1679. doi: 10.1021/jacs.0c13424. Epub 2021 Jan 8. [PubMed:33416325 ]
Zwick CR 3rd, Sosa MB, Renata H: Characterization of a Citrulline 4-Hydroxylase from Nonribosomal Peptide GE81112 Biosynthesis and Engineering of Its Substrate Specificity for the Chemoenzymatic Synthesis of Enduracididine. Angew Chem Int Ed Engl. 2019 Dec 19;58(52):18854-18858. doi: 10.1002/anie.201910659. Epub 2019 Nov 11. [PubMed:31610076 ]
Mattay J, Huttel W: Pipecolic Acid Hydroxylases: A Monophyletic Clade among cis-Selective Bacterial Proline Hydroxylases that Discriminates l-Proline. Chembiochem. 2017 Aug 4;18(15):1523-1528. doi: 10.1002/cbic.201700187. Epub 2017 Jun 30. [PubMed:28489306 ]
Lopez-Alonso JP, Fabbretti A, Kaminishi T, Iturrioz I, Brandi L, Gil-Carton D, Gualerzi CO, Fucini P, Connell SR: Structure of a 30S pre-initiation complex stalled by GE81112 reveals structural parallels in bacterial and eukaryotic protein synthesis initiation pathways. Nucleic Acids Res. 2017 Feb 28;45(4):2179-2187. doi: 10.1093/nar/gkw1251. [PubMed:27986852 ]
Maio A, Brandi L, Donadio S, Gualerzi CO: The Oligopeptide Permease Opp Mediates Illicit Transport of the Bacterial P-site Decoding Inhibitor GE81112. Antibiotics (Basel). 2016 May 24;5(2). pii: antibiotics5020017. doi: 10.3390/antibiotics5020017. [PubMed:27231947 ]
Fabbretti A, Schedlbauer A, Brandi L, Kaminishi T, Giuliodori AM, Garofalo R, Ochoa-Lizarralde B, Takemoto C, Yokoyama S, Connell SR, Gualerzi CO, Fucini P: Inhibition of translation initiation complex formation by GE81112 unravels a 16S rRNA structural switch involved in P-site decoding. Proc Natl Acad Sci U S A. 2016 Apr 19;113(16):E2286-95. doi: 10.1073/pnas.1521156113. Epub 2016 Apr 6. [PubMed:27071098 ]
Binz TM, Maffioli SI, Sosio M, Donadio S, Muller R: Insights into an unusual nonribosomal peptide synthetase biosynthesis: identification and characterization of the GE81112 biosynthetic gene cluster. J Biol Chem. 2010 Oct 22;285(43):32710-32719. doi: 10.1074/jbc.M110.146803. Epub 2010 Aug 14. [PubMed:20710026 ]
Brandi L, Lazzarini A, Cavaletti L, Abbondi M, Corti E, Ciciliato I, Gastaldo L, Marazzi A, Feroggio M, Fabbretti A, Maio A, Colombo L, Donadio S, Marinelli F, Losi D, Gualerzi CO, Selva E: Novel tetrapeptide inhibitors of bacterial protein synthesis produced by a Streptomyces sp. Biochemistry. 2006 Mar 21;45(11):3692-702. doi: 10.1021/bi052540k. [PubMed:16533052 ]

Showing NP-Card for GE81112 (NP0006165)

MOL for NP0006165 (GE81112)

3D MOL for NP0006165 (GE81112)

3D SDF for NP0006165 (GE81112)

3D-SDF for NP0006165 (GE81112)

PDB for NP0006165 (GE81112)

3D PDB for NP0006165 (GE81112)

SMILES for NP0006165 (GE81112)

INCHI for NP0006165 (GE81112)

Structure for NP0006165 (GE81112)

3D Structure for NP0006165 (GE81112)