NP-MRD: Showing NP-Card for TMC-1 B (NP0023381)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 08:28:04 UTC

Updated at

2021-07-15 17:41:36 UTC

NP-MRD ID

NP0023381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TMC-1 B

Provided By

NPAtlas

Description

Tmc-1b is also known as TMC 1 b. Tmc-1b is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. TMC-1 B is found in Streptomyces sp. A-230. Based on a literature review very few articles have been published on Tmc-1b.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242105413D          

 73 74  0  0  0  0            999 V2000
  -10.3556   -0.2898   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6345   -1.5756   -1.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1034   -1.3849   -1.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4665   -2.6790   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7378   -0.1760   -0.4883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4253    0.3917   -0.4104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2039    0.0154    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.8760    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871   -1.8174    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -0.8878    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -1.7662    2.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    0.2093    1.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    1.1719    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.3294    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    2.5414    0.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0031    3.5791    1.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    2.2916    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.2909    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.9730    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.0257   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -0.2693   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -1.2695   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984   -1.5586   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077   -2.5255   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6479   -0.8031   -0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -0.9618    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8524   -1.8377   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873   -2.8792   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -1.5952    0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2029   -0.1171    0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8135   -0.0665    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664    0.5333    2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    2.9440   -0.7302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3155    4.3378   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.7706   -1.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1708    2.3490    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    2.9313    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4419   -0.5496   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612    0.3880   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9470    0.2126   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7474   -1.8430    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200   -2.4189   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0390   -1.2045   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7905   -3.1283   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8513   -3.4136   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -2.6874   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918    0.6627   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3186   -0.1970    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509    0.5968   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010    1.5561   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.6037   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076   -2.8470    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047   -1.4479    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -1.9306    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -0.4210    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.5882    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    4.3134    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    2.9279    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    0.6957   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.5768    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -0.6657   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    0.3833    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -1.8760   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822   -0.0018    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5444   -3.8494   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0188   -1.8600   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   -2.1918    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9403    0.2062    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172    0.4467   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.4617   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    4.7475   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    2.0934   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    3.7750   -1.4231 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  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  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
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 13  1  0  0  0  0
 31 26  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  6  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 12 55  1  0  0  0  0
 14 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 25 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 33 70  1  6  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
M  END

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
  -10.3556   -0.2898   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6345   -1.5756   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   -1.3849   -1.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4665   -2.6790   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7378   -0.1760   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253    0.3917   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    0.0154    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.8760    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871   -1.8174    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -0.8878    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -1.7662    2.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    0.2093    1.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    1.1719    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.3294    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    2.5414    0.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0031    3.5791    1.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    2.2916    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.2909    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.9730    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.0257   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -0.2693   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -1.2695   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984   -1.5586   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077   -2.5255   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6479   -0.8031   -0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -0.9618    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8524   -1.8377   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873   -2.8792   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -1.5952    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2029   -0.1171    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135   -0.0665    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664    0.5333    2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    2.9440   -0.7302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3155    4.3378   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.7706   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    2.3490    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    2.9313    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4419   -0.5496   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612    0.3880   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9470    0.2126   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7474   -1.8430    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200   -2.4189   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0390   -1.2045   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7905   -3.1283   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8513   -3.4136   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -2.6874   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918    0.6627   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3186   -0.1970    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509    0.5968   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010    1.5561   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.6037   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076   -2.8470    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047   -1.4479    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -1.9306    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -0.4210    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.5882    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    4.3134    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    2.9279    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    0.6957   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.5768    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -0.6657   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    0.3833    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -1.8760   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822   -0.0018    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5444   -3.8494   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0188   -1.8600   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   -2.1918    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9403    0.2062    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172    0.4467   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.4617   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    4.7475   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    2.0934   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    3.7750   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 15 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 13  1  0
 31 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  6
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
  9 54  1  0
 12 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 33 70  1  6
 34 71  1  0
 35 72  1  0
 35 73  1  0
M  END

  Mrv1652306242105413D          

 73 74  0  0  0  0            999 V2000
  -10.3556   -0.2898   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6345   -1.5756   -1.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1034   -1.3849   -1.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4665   -2.6790   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7378   -0.1760   -0.4883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4253    0.3917   -0.4104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2039    0.0154    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.8760    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871   -1.8174    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -0.8878    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -1.7662    2.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    0.2093    1.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    1.1719    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.3294    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    2.5414    0.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0031    3.5791    1.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    2.2916    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.2909    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.9730    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.0257   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -0.2693   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -1.2695   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984   -1.5586   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077   -2.5255   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6479   -0.8031   -0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -0.9618    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8524   -1.8377   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873   -2.8792   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -1.5952    0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2029   -0.1171    0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8135   -0.0665    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664    0.5333    2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    2.9440   -0.7302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3155    4.3378   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.7706   -1.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1708    2.3490    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    2.9313    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4419   -0.5496   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612    0.3880   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9470    0.2126   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7474   -1.8430    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200   -2.4189   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0390   -1.2045   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7905   -3.1283   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8513   -3.4136   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -2.6874   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918    0.6627   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3186   -0.1970    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509    0.5968   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010    1.5561   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.6037   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076   -2.8470    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047   -1.4479    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -1.9306    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -0.4210    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.5882    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    4.3134    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    2.9279    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    0.6957   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.5768    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -0.6657   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    0.3833    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -1.8760   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822   -0.0018    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5444   -3.8494   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0188   -1.8600   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   -2.1918    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9403    0.2062    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172    0.4467   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.4617   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    4.7475   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    2.0934   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    3.7750   -1.4231 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  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  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
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 13  1  0  0  0  0
 31 26  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  6  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 12 55  1  0  0  0  0
 14 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 25 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 33 70  1  6  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]2(O[H])C([H])=C(N([H])C(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C(=O)C([H])([H])[C@@]2([H])O[H])C(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N2O7/c1-4-18(2)10-9-11-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)15-8-6-5-7-12-25(35)30-26-21(31)13-14-22(26)32/h5-8,11-12,15,17-18,24,31,34,37H,4,9-10,13-14,16H2,1-3H3,(H,29,36)(H,30,35)/b6-5+,12-7+,15-8+,19-11+/t18-,24+,28-/m0/s1

> <INCHI_KEY>
LTZQMADYCMVTKI-UVJPKDHBSA-N

> <FORMULA>
C28H36N2O7

> <MOLECULAR_WEIGHT>
512.603

> <EXACT_MASS>
512.252251507

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.87904788564138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-6-oxocyclohex-1-en-1-yl]-2,6-dimethyloct-2-enamide

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
1.8396275133333335

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.627502690041595

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.044312103327327

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7726314419780045

> <JCHEM_POLAR_SURFACE_AREA>
153.03

> <JCHEM_REFRACTIVITY>
146.97940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-6-oxocyclohex-1-en-1-yl]-2,6-dimethyloct-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
  -10.3556   -0.2898   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6345   -1.5756   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   -1.3849   -1.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4665   -2.6790   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7378   -0.1760   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253    0.3917   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    0.0154    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.8760    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871   -1.8174    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -0.8878    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -1.7662    2.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    0.2093    1.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    1.1719    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.3294    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    2.5414    0.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0031    3.5791    1.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    2.2916    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.2909    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.9730    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.0257   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -0.2693   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -1.2695   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984   -1.5586   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077   -2.5255   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6479   -0.8031   -0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -0.9618    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8524   -1.8377   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873   -2.8792   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -1.5952    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2029   -0.1171    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135   -0.0665    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664    0.5333    2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    2.9440   -0.7302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3155    4.3378   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.7706   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    2.3490    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    2.9313    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4419   -0.5496   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612    0.3880   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9470    0.2126   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7474   -1.8430    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200   -2.4189   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0390   -1.2045   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7905   -3.1283   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8513   -3.4136   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -2.6874   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918    0.6627   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3186   -0.1970    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509    0.5968   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010    1.5561   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.6037   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076   -2.8470    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047   -1.4479    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -1.9306    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -0.4210    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.5882    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    4.3134    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    2.9279    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    0.6957   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.5768    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -0.6657   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    0.3833    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -1.8760   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822   -0.0018    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5444   -3.8494   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0188   -1.8600   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   -2.1918    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9403    0.2062    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172    0.4467   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.4617   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    4.7475   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    2.0934   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    3.7750   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 15 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 13  1  0
 31 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  6
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
  9 54  1  0
 12 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 33 70  1  6
 34 71  1  0
 35 72  1  0
 35 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0     -10.356  -0.290  -1.269  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.634  -1.576  -1.012  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.103  -1.385  -1.244  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.466  -2.679  -0.987  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.738  -0.176  -0.488  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.425   0.392  -0.410  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.204   0.015   0.168  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.812  -0.876   1.019  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.787  -1.817   1.615  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.397  -0.888   1.565  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.090  -1.766   2.274  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.496   0.209   1.183  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.688   1.172   0.855  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.372   1.329   1.155  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.334   2.541   0.655  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.003   3.579   1.555  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.816   2.292   0.782  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.369   1.291   0.135  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.780   0.973   0.204  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.314  -0.026  -0.448  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.766  -0.269  -0.305  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.356  -1.270  -0.946  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.798  -1.559  -0.838  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.208  -2.526  -1.500  0.00  0.00           O+0
HETATM   25  N   UNK     0       8.648  -0.803  -0.043  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.038  -0.962   0.153  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.852  -1.838  -0.357  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.587  -2.879  -1.248  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.249  -1.595   0.161  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.203  -0.117   0.494  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.813  -0.067   1.065  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.366   0.533   2.028  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.039   2.944  -0.730  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.316   4.338  -0.866  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.413   2.771  -1.121  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.171   2.349   0.058  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.231   2.931   0.450  0.00  0.00           O+0
HETATM   38  H   UNK     0     -11.442  -0.550  -1.449  0.00  0.00           H+0
HETATM   39  H   UNK     0     -10.261   0.388  -0.397  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.947   0.213  -2.189  0.00  0.00           H+0
HETATM   41  H   UNK     0      -9.747  -1.843   0.082  0.00  0.00           H+0
HETATM   42  H   UNK     0     -10.020  -2.419  -1.595  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.039  -1.204  -2.381  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.790  -3.128  -0.002  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.851  -3.414  -1.761  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.374  -2.687  -1.090  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.392   0.663  -1.018  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.319  -0.197   0.493  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.151   0.597  -1.557  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.601   1.556  -0.176  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.262   0.604  -0.205  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.708  -2.847   1.204  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.805  -1.448   1.693  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.452  -1.931   2.703  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.595  -0.421   1.963  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.115   0.588   1.736  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.673   4.313   1.499  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.390   2.928   1.397  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.692   0.696  -0.477  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.459   1.577   0.837  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.702  -0.666  -1.095  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.317   0.383   0.328  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.717  -1.876  -1.563  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.182  -0.002   0.498  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.544  -3.849  -0.928  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.019  -1.860  -0.583  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.396  -2.192   1.101  0.00  0.00           H+0
HETATM   68  H   UNK     0      12.940   0.206   1.227  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.217   0.447  -0.469  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.636   2.462  -1.528  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.342   4.747  -0.211  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.537   2.093  -1.988  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.829   3.775  -1.423  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41   42                                             
CONECT    3    2    4    5   43                                             
CONECT    4    3   44   45   46                                             
CONECT    5    3    6   47   48                                             
CONECT    6    5    7   49   50                                             
CONECT    7    6    8   51                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   52   53   54                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   55                                                  
CONECT   13   12   14   36                                                  
CONECT   14   13   15   56                                                  
CONECT   15   14   16   17   33                                             
CONECT   16   15   57                                                       
CONECT   17   15   18   58                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   64                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   65                                                       
CONECT   29   27   30   66   67                                             
CONECT   30   29   31   68   69                                             
CONECT   31   30   32   26                                                  
CONECT   32   31                                                            
CONECT   33   15   34   35   70                                             
CONECT   34   33   71                                                       
CONECT   35   33   36   72   73                                             
CONECT   36   35   37   13                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   25                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

RDKit          3D

73 74  0  0  0  0  0  0  0  0999 V2000
  -10.3556   -0.2898   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6345   -1.5756   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   -1.3849   -1.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4665   -2.6790   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7378   -0.1760   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253    0.3917   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    0.0154    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.8760    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871   -1.8174    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -0.8878    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -1.7662    2.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    0.2093    1.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    1.1719    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.3294    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    2.5414    0.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0031    3.5791    1.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    2.2916    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.2909    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.9730    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.0257   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -0.2693   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -1.2695   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984   -1.5586   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077   -2.5255   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6479   -0.8031   -0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -0.9618    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8524   -1.8377   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873   -2.8792   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -1.5952    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2029   -0.1171    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135   -0.0665    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664    0.5333    2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    2.9440   -0.7302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3155    4.3378   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.7706   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    2.3490    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    2.9313    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4419   -0.5496   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612    0.3880   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9470    0.2126   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7474   -1.8430    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200   -2.4189   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0390   -1.2045   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7905   -3.1283   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8513   -3.4136   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -2.6874   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918    0.6627   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3186   -0.1970    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509    0.5968   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010    1.5561   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.6037   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076   -2.8470    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047   -1.4479    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -1.9306    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -0.4210    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.5882    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    4.3134    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    2.9279    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    0.6957   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.5768    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -0.6657   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    0.3833    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -1.8760   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822   -0.0018    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5444   -3.8494   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0188   -1.8600   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   -2.1918    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9403    0.2062    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172    0.4467   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.4617   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    4.7475   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    2.0934   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    3.7750   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 15 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 13  1  0
 31 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  6
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
  9 54  1  0
 12 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 33 70  1  6
 34 71  1  0
 35 72  1  0
 35 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
TMC 1 b	MeSH
TMC-1 b	MeSH

Chemical Formula

C₂₈H₃₆N₂O₇

Average Mass

512.6030 Da

Monoisotopic Mass

512.25225 Da

IUPAC Name

(2E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-6-oxocyclohex-1-en-1-yl]-2,6-dimethyloct-2-enamide

Traditional Name

(2E,6S)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-6-oxocyclohex-1-en-1-yl]-2,6-dimethyloct-2-enamide

CAS Registry Number

Not Available

SMILES

CCC(C)CC\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O

InChI Identifier

InChI=1S/C28H36N2O7/c1-4-18(2)10-9-11-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)15-8-6-5-7-12-25(35)30-26-21(31)13-14-22(26)32/h5-8,11-12,15,17-18,24,31,34,37H,4,9-10,13-14,16H2,1-3H3,(H,29,36)(H,30,35)/b6-5+,12-7+,15-8+,19-11+/t18?,24-,28+/m1/s1

InChI Key

LTZQMADYCMVTKI-UVJPKDHBSA-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. A-230	NPAtlas	9031666

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	3.61	ALOGPS
logP	1.84	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	146.98 m³·mol⁻¹	ChemAxon
Polarizability	57.88 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

NPA000925

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8656920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10481513

PDB ID

Not Available

ChEBI ID

66235

Good Scents ID

Not Available

References

General References

Showing NP-Card for TMC-1 B (NP0023381)

MOL for NP0023381 (TMC-1 B)

3D MOL for NP0023381 (TMC-1 B)

3D SDF for NP0023381 (TMC-1 B)

3D-SDF for NP0023381 (TMC-1 B)

PDB for NP0023381 (TMC-1 B)

3D PDB for NP0023381 (TMC-1 B)

SMILES for NP0023381 (TMC-1 B)

INCHI for NP0023381 (TMC-1 B)

Structure for NP0023381 (TMC-1 B)

3D Structure for NP0023381 (TMC-1 B)