NP-MRD: Showing NP-Card for TMC-95 C (NP0003247)

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Record Information

Version

1.0

Created at

2020-12-09 00:32:19 UTC

Updated at

2021-07-15 16:45:54 UTC

NP-MRD ID

NP0003247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TMC-95 C

Provided By

NPAtlas

Description

TMC-95 C is found in Apiospora and Arthrinium arundinis. It was first documented in 2000 (PMID: 10805568). Based on a literature review very few articles have been published on (10S,11R,12S,15R,18S)-10,11,14,17,23-pentahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-18-[(3S)-3-methyl-2-oxopentanamido]-9-oxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]Tetracosa-1(23),2(7),3,5,13,16,20(24),21-octaene-12-carboximidic acid (PMID: 28267306) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

 87 90  0  0  0  0            999 V2000
   -6.9690    3.7503   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554    3.3072   -2.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939    2.3482   -3.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.5099   -2.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    1.3979   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600    2.2014   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    0.2140   -1.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0188    0.4105    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.3871    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.0145    1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.7378   -0.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6618    1.9922   -1.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0701    3.1085   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    4.4425   -0.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    2.7845    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    0.9988    0.6006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.1894    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -0.1883    2.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.3356    0.5578 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9910    0.6378    0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    0.7497   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.0408   -1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    1.7903    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    2.6644    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295    1.9233   -0.4731 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3273    0.7358   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    2.0265   -1.9694 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7420    2.1615   -2.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.6470    1.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1583   -2.5044    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -3.1305    2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -3.8697    3.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -3.9722    3.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -4.7315    3.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -3.3619    1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.6107    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -3.2670    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.7448    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -2.1444    3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -2.0246    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -2.5506    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -3.1849    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -3.8327   -0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -3.4707   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -4.2144   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -2.1461   -0.6808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4079   -1.6067   -1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681   -1.0706   -0.8807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4962   -1.2294   -1.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448    4.2945   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749    2.9306   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8432    4.4603   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7698    3.8637   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6131    2.1772   -4.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191    0.6836   -3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    0.1114   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    0.6529    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.0840   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    2.2402   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.8116   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    5.0828   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    4.8237   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    2.0328    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -0.5653   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    1.3172    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8238   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2941   -0.0761   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518    0.4113    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3608    1.1251   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    2.8967   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    1.1100   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488    3.1353   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834    2.0029   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542    1.3867   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475   -2.2082    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -1.3187    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -3.0366    3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -4.3488    4.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -4.9666    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -2.2206    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -2.7497    3.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.7613    3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -1.5536    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -4.4536   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -1.7547   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -0.7955   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905   -2.0567   -2.4982 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48  7  1  0  0  0  0
 36 30  2  0  0  0  0
 42 37  2  0  0  0  0
 46 41  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 55  1  0  0  0  0
  7 56  1  6  0  0  0
  8 57  1  0  0  0  0
 11 58  1  6  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 16 63  1  0  0  0  0
 19 64  1  6  0  0  0
 20 65  1  0  0  0  0
 25 66  1  1  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 34 79  1  0  0  0  0
 36 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 83  1  0  0  0  0
 43 84  1  0  0  0  0
 47 85  1  0  0  0  0
 48 86  1  1  0  0  0
 49 87  1  0  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -6.9690    3.7503   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554    3.3072   -2.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939    2.3482   -3.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.5099   -2.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    1.3979   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600    2.2014   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    0.2140   -1.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0188    0.4105    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.3871    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.0145    1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.7378   -0.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6618    1.9922   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    3.1085   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    4.4425   -0.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    2.7845    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    0.9988    0.6006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.1894    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -0.1883    2.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.3356    0.5578 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9910    0.6378    0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    0.7497   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.0408   -1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    1.7903    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    2.6644    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295    1.9233   -0.4731 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3273    0.7358   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    2.0265   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    2.1615   -2.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.6470    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.5044    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -3.1305    2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -3.8697    3.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -3.9722    3.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -4.7315    3.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8986   -2.6107    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -3.2670    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.7448    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -2.1444    3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -2.0246    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -2.5506    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -3.1849    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -3.8327   -0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -3.4707   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -4.2144   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -2.1461   -0.6808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4079   -1.6067   -1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681   -1.0706   -0.8807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4962   -1.2294   -1.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448    4.2945   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749    2.9306   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8432    4.4603   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7698    3.8637   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6131    2.1772   -4.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191    0.6836   -3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    0.1114   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    0.6529    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.0840   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    2.2402   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.8116   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    5.0828   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    4.8237   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    2.0328    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -0.5653   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    1.3172    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8238   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2941   -0.0761   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518    0.4113    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3608    1.1251   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    2.8967   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    1.1100   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488    3.1353   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834    2.0029   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542    1.3867   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475   -2.2082    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -1.3187    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -3.0366    3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -4.3488    4.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -4.9666    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -2.2206    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -2.7497    3.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.7613    3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -1.5536    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -4.4536   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -1.7547   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -0.7955   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905   -2.0567   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 19 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  0
 48  7  1  0
 36 30  2  0
 42 37  2  0
 46 41  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  7 56  1  6
  8 57  1  0
 11 58  1  6
 12 59  1  0
 12 60  1  0
 14 61  1  0
 14 62  1  0
 16 63  1  0
 19 64  1  6
 20 65  1  0
 25 66  1  1
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 34 79  1  0
 36 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 43 84  1  0
 47 85  1  0
 48 86  1  1
 49 87  1  0
M  END


  Mrv1652307012117073D          

 87 90  0  0  0  0            999 V2000
   -6.9690    3.7503   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554    3.3072   -2.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939    2.3482   -3.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.5099   -2.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    1.3979   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600    2.2014   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    0.2140   -1.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0188    0.4105    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.3871    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.0145    1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.7378   -0.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6618    1.9922   -1.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0701    3.1085   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    4.4425   -0.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    2.7845    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    0.9988    0.6006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.1894    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -0.1883    2.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.3356    0.5578 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9910    0.6378    0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    0.7497   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.0408   -1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    1.7903    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    2.6644    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295    1.9233   -0.4731 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3273    0.7358   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    2.0265   -1.9694 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7420    2.1615   -2.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.6470    1.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1583   -2.5044    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -3.1305    2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -3.8697    3.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -3.9722    3.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -4.7315    3.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8986   -2.6107    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -3.2670    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.7448    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -2.1444    3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -2.0246    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -2.5506    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -3.1849    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -3.8327   -0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -3.4707   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -4.2144   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -2.1461   -0.6808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4079   -1.6067   -1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681   -1.0706   -0.8807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4962   -1.2294   -1.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8348   -0.5653   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    1.3172    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8238   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2941   -0.0761   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3608    1.1251   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    2.8967   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5834    2.0029   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9475   -2.2082    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5030   -4.9666    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6819   -4.4536   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3447   -0.7955   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905   -2.0567   -2.4982 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48  7  1  0  0  0  0
 36 30  2  0  0  0  0
 42 37  2  0  0  0  0
 46 41  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 55  1  0  0  0  0
  7 56  1  6  0  0  0
  8 57  1  0  0  0  0
 11 58  1  6  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 16 63  1  0  0  0  0
 19 64  1  6  0  0  0
 20 65  1  0  0  0  0
 25 66  1  1  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 34 79  1  0  0  0  0
 36 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 83  1  0  0  0  0
 43 84  1  0  0  0  0
 47 85  1  0  0  0  0
 48 86  1  1  0  0  0
 49 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(\[H])=C(\[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1(O[H])C(=O)N([H])C3=C2C([H])=C([H])C([H])=C13)C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20-,21+,25-,27+,33-/m0/s1

> <INCHI_KEY>
ZIAXNZCTODBCKW-QNKLOUHTSA-N

> <FORMULA>
C33H38N6O10

> <MOLECULAR_WEIGHT>
678.699

> <EXACT_MASS>
678.264941448

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.94080622608519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,12S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3S)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0^{2,7}.0^{6,10}]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-0.6953815156666668

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.282771726930081

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.00912509258726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.747165685423238

> <JCHEM_POLAR_SURFACE_AREA>
266.34999999999997

> <JCHEM_REFRACTIVITY>
173.4373

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,12S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3S)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0^{2,7}.0^{6,10}]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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   -1.4187   -0.0145    1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.7378   -0.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6618    1.9922   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    3.1085   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    4.4425   -0.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5834   -4.7315    3.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8986   -2.6107    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -3.2670    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.7448    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -2.1444    3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -2.0246    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -2.5506    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4704    1.8116   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    5.0828   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    4.8237   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8804    1.3172    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8238   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2941   -0.0761   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.969   3.750  -1.079  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.055   3.307  -2.473  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.394   2.348  -3.021  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.449   1.510  -2.448  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.723   1.398  -1.294  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.760   2.201  -0.335  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.768   0.214  -1.103  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.019   0.411   0.097  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.689   0.387   0.463  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.419  -0.015   1.691  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.447   0.738  -0.275  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.662   1.992  -1.111  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.070   3.108  -0.199  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.121   4.442  -0.639  0.00  0.00           N+0
HETATM   15  O   UNK     0      -1.370   2.785   1.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.682   0.999   0.601  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.688   0.189   1.127  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.511  -0.188   2.375  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.942  -0.336   0.558  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.991   0.638   0.719  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.146   0.750  -0.084  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.354  -0.041  -1.026  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.114   1.790   0.176  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.777   2.664   1.062  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.430   1.923  -0.473  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.327   0.736  -0.115  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.381   2.026  -1.969  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.742   2.162  -2.589  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.295  -1.647   1.234  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.158  -2.504   1.707  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.505  -3.131   2.923  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.643  -3.870   3.682  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.336  -3.972   3.167  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.583  -4.731   3.904  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.008  -3.362   1.989  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.899  -2.611   1.201  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.543  -3.267   1.803  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.119  -2.745   2.997  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.358  -2.144   3.065  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.110  -2.025   1.885  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.497  -2.551   0.788  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.278  -3.185   0.665  0.00  0.00           C+0
HETATM   43  N   UNK     0      -2.345  -3.833  -0.676  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.670  -3.471  -1.231  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.348  -4.214  -1.936  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.758  -2.146  -0.681  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.408  -1.607  -1.032  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.668  -1.071  -0.881  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.496  -1.229  -1.982  0.00  0.00           O+0
HETATM   50  H   UNK     0      -6.045   4.295  -0.898  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.175   2.931  -0.387  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.843   4.460  -0.867  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.770   3.864  -3.102  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.613   2.177  -4.110  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.219   0.684  -3.162  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.142   0.111  -1.960  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.701   0.653   0.940  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.186  -0.084  -0.957  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.269   2.240  -1.658  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.470   1.812  -1.837  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.301   5.083  -0.535  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.976   4.824  -1.073  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.740   2.033   0.932  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.835  -0.565  -0.526  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.880   1.317   1.513  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.924   2.824  -0.064  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.294  -0.076  -0.841  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.052   0.411   0.931  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.361   1.125  -0.044  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.756   2.897  -2.325  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.900   1.110  -2.398  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.849   3.135  -3.118  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.583   2.003  -1.869  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.854   1.387  -3.372  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.947  -2.208   0.562  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.961  -1.319   2.081  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.544  -3.037   3.319  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.879  -4.349   4.596  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.503  -4.967   3.687  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.642  -2.221   0.164  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.642  -2.750   3.963  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.785  -1.761   3.990  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.082  -1.554   1.878  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.682  -4.454  -1.135  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.313  -1.755  -2.015  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.345  -0.796  -0.034  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.290  -2.057  -2.498  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53                                                  
CONECT    3    2    4   54                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   48   56                                             
CONECT    8    7    9   57                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16   58                                             
CONECT   12   11   13   59   60                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   61   62                                                  
CONECT   15   13                                                            
CONECT   16   11   17   63                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   29   64                                             
CONECT   20   19   21   65                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   66                                             
CONECT   26   25   67   68   69                                             
CONECT   27   25   28   70   71                                             
CONECT   28   27   72   73   74                                             
CONECT   29   19   30   75   76                                             
CONECT   30   29   31   36                                                  
CONECT   31   30   32   77                                                  
CONECT   32   31   33   78                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   79                                                       
CONECT   35   33   36   37                                                  
CONECT   36   35   30   80                                                  
CONECT   37   35   38   42                                                  
CONECT   38   37   39   81                                                  
CONECT   39   38   40   82                                                  
CONECT   40   39   41   83                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   37                                                  
CONECT   43   42   44   84                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48   41                                             
CONECT   47   46   85                                                       
CONECT   48   46   49    7   86                                             
CONECT   49   48   87                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   16                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   43                                                            
CONECT   85   47                                                            
CONECT   86   48                                                            
CONECT   87   49                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
   -6.9690    3.7503   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554    3.3072   -2.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939    2.3482   -3.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.5099   -2.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    1.3979   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600    2.2014   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    0.2140   -1.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0188    0.4105    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.3871    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.0145    1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.7378   -0.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6618    1.9922   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    3.1085   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    4.4425   -0.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    2.7845    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    0.9988    0.6006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.1894    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -0.1883    2.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.3356    0.5578 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9910    0.6378    0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    0.7497   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.0408   -1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    1.7903    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    2.6644    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295    1.9233   -0.4731 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3273    0.7358   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    2.0265   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    2.1615   -2.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.6470    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.5044    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -3.1305    2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -3.8697    3.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -3.9722    3.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -4.7315    3.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -3.3619    1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.6107    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -3.2670    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.7448    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -2.1444    3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -2.0246    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -2.5506    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -3.1849    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -3.8327   -0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -3.4707   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -4.2144   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -2.1461   -0.6808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4079   -1.6067   -1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681   -1.0706   -0.8807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4962   -1.2294   -1.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1749    2.9306   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8432    4.4603   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7698    3.8637   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6131    2.1772   -4.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191    0.6836   -3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    0.1114   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    0.6529    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.0840   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    2.2402   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.8116   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    5.0828   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    4.8237   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    2.0328    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -0.5653   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    1.3172    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8238   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2941   -0.0761   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518    0.4113    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3608    1.1251   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    2.8967   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    1.1100   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488    3.1353   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834    2.0029   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542    1.3867   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475   -2.2082    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -1.3187    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -3.0366    3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -4.3488    4.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -4.9666    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -2.2206    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -2.7497    3.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.7613    3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -1.5536    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -4.4536   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -1.7547   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -0.7955   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905   -2.0567   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 19 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  0
 48  7  1  0
 36 30  2  0
 42 37  2  0
 46 41  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  7 56  1  6
  8 57  1  0
 11 58  1  6
 12 59  1  0
 12 60  1  0
 14 61  1  0
 14 62  1  0
 16 63  1  0
 19 64  1  6
 20 65  1  0
 25 66  1  1
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 34 79  1  0
 36 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 43 84  1  0
 47 85  1  0
 48 86  1  1
 49 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(10S,11R,12S,15R,18S)-10,11,14,17,23-Pentahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-18-[(3S)-3-methyl-2-oxopentanamido]-9-oxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0,.0,]tetracosa-1(23),2(7),3,5,13,16,20(24),21-octaene-12-carboximidate	Generator

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

(10S,11R,12S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3S)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0^{2,7}.0^{6,10}]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)C(=O)N[C@H]1CC2=CC=C(O)C(=C2)C2=CC=CC3=C2NC(=O)[C@@]3(O)[C@H](O)[C@H](NC(=O)[C@@H](CC(N)=O)NC1=O)C(=O)N\C=C/C

InChI Identifier

InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20-,21+,25-,27+,33-/m0/s1

InChI Key

ZIAXNZCTODBCKW-QNKLOUHTSA-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
Apiospora	NPAtlas	10805568
Arthrinium arundinis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.61	ALOGPS
logP	-0.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	266.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.44 m³·mol⁻¹	ChemAxon
Polarizability	68.94 Å³	ChemAxon
Number of Rings	4	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

NPA000360

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58985581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9896194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Koguchi Y, Kohno J, Nishio M, Takahashi K, Okuda T, Ohnuki T, Komatsubara S: TMC-95A, B, C, and D, novel proteasome inhibitors produced by Apiospora montagnei Sacc. TC 1093. Taxonomy, production, isolation, and biological activities. J Antibiot (Tokyo). 2000 Feb;53(2):105-9. doi: 10.7164/antibiotics.53.105. [PubMed:10805568 ]
Authors unspecified: Medicinal Mushrooms (PDQ(R)): Patient Version. 2002. [PubMed:28267306 ]
Authors unspecified: Nutrition in Cancer Care (PDQ(R)): Patient Version. 2002. [PubMed:26389440 ]
Authors unspecified: Lung Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:26389428 ]
Authors unspecified: Colorectal Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389376 ]

Showing NP-Card for TMC-95 C (NP0003247)

MOL for NP0003247 (TMC-95 C)

3D MOL for NP0003247 (TMC-95 C)

3D SDF for NP0003247 (TMC-95 C)

3D-SDF for NP0003247 (TMC-95 C)

PDB for NP0003247 (TMC-95 C)

3D PDB for NP0003247 (TMC-95 C)

SMILES for NP0003247 (TMC-95 C)

INCHI for NP0003247 (TMC-95 C)

Structure for NP0003247 (TMC-95 C)

3D Structure for NP0003247 (TMC-95 C)