NP-MRD: Showing NP-Card for Cochinmicin IV (NP0005010)

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Record Information

Version

2.0

Created at

2020-12-09 02:22:48 UTC

Updated at

2021-07-15 16:50:48 UTC

NP-MRD ID

NP0005010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cochinmicin IV

Provided By

NPAtlas

Description

(2S)-N-[(3S,6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-5,8,11,14-tetrahydroxy-9-(hydroxymethyl)-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-2-[(5-chloro-1H-pyrrol-2-yl)formamido]-3-phenylpropanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Cochinmicin IV is found in Microbispora sp. Based on a literature review very few articles have been published on (2S)-N-[(3S,6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-5,8,11,14-tetrahydroxy-9-(hydroxymethyl)-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-2-[(5-chloro-1H-pyrrol-2-yl)formamido]-3-phenylpropanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118003D          

113118  0  0  0  0            999 V2000
   -1.3700   -0.1618    3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -0.0338    1.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6530   -1.1720    0.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -1.6230   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -1.6331   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -2.1562    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4365   -3.6081   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -4.3508   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -5.7164   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   -6.4736   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -6.3410   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -5.5982   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -6.1616   -1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -4.2407   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -1.9543    1.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -1.6288    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -2.5988    2.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -0.3655    1.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5805   -0.5293    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937   -0.3323    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -0.5227    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -0.3082   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912   -0.9373    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235   -1.1497    2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677   -1.5715    3.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   -0.9485    2.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.6736    0.9138 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    1.6000   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    2.7982    0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.6740   -1.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4889    0.5460   -2.3360 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0681   -0.6842   -2.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    2.8725   -1.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    3.4994   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    4.7664   -1.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    2.8382   -0.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3091    3.2757   -1.7056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5536    4.7174   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    5.5567   -2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    6.9073   -2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    7.4512   -1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    6.6267   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    5.2784   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    3.1932    0.4961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.3030    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    2.4422    2.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    1.1882    0.9853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2831    1.4555    0.9519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    1.0486   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    0.3730   -1.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288    1.3151   -0.2176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3527    1.3957    0.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4893    0.2589    1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -0.7150    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356   -1.7957    2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967   -1.9328    3.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   -0.9975    3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    0.0862    3.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446    0.5282   -1.3038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744   -0.8495   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.4159   -0.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510   -1.6700   -2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -3.0357   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -3.4540   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -2.3317   -4.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5675   -2.2926   -5.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305   -1.2817   -3.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    0.8300    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -0.9208    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -0.5597    3.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.1095    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -1.6473   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -3.9138    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -6.9376    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -7.3936   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -6.1785   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -3.7289   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -2.1100    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    0.0596    2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -0.0037   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -1.0310   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535   -1.1004    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405   -2.5740    4.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -1.1211    3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    0.7763    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    1.8566   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.3674   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    0.7918   -3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -1.1354   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    3.2669   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    1.7427   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    2.9881   -2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    2.7393   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    5.1574   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    7.6062   -3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    8.5302   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    7.0493    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    4.6615    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    4.1812    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    0.8681   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    1.9826    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    2.4124   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    2.2704    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    1.7837    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0459   -0.6483    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831   -2.5588    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828   -2.7952    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -1.1185    4.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394    0.8092    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617    0.9631   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -3.6523   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296   -4.4625   -4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5471   -0.3080   -3.6168 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
  4  5  2  0  0  0  0
  4  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 51 52  1  0  0  0  0
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 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 47  2  1  0  0  0  0
 58 53  1  0  0  0  0
 67 62  1  0  0  0  0
 14  7  1  0  0  0  0
 26 19  1  0  0  0  0
 43 38  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  2 71  1  1  0  0  0
  6 72  1  6  0  0  0
  8 73  1  0  0  0  0
 10 74  1  0  0  0  0
 11 75  1  0  0  0  0
 13 76  1  0  0  0  0
 14 77  1  0  0  0  0
 15 78  1  0  0  0  0
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 26 84  1  0  0  0  0
 27 85  1  0  0  0  0
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 32 89  1  0  0  0  0
 33 90  1  0  0  0  0
 36 91  1  1  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
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 43 98  1  0  0  0  0
 44 99  1  0  0  0  0
 47100  1  6  0  0  0
 48101  1  0  0  0  0
 51102  1  6  0  0  0
 52103  1  0  0  0  0
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 58109  1  0  0  0  0
 59110  1  0  0  0  0
 63111  1  0  0  0  0
 64112  1  0  0  0  0
 67113  1  0  0  0  0
M  END

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   -1.3700   -0.1618    3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -0.0338    1.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6530   -1.1720    0.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -1.6230   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -1.6331   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -2.1562    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4365   -3.6081   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -4.3508   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -5.7164   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   -6.4736   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -6.3410   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -5.5982   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -6.1616   -1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -4.2407   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -1.9543    1.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -1.6288    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -2.5988    2.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -0.3655    1.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5805   -0.5293    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937   -0.3323    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118003D          

113118  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])C([H])=C(Cl)N2[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(OC1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H46ClN7O13/c1-23-37(52-42(62)34(15-25-10-6-3-7-11-25)49-40(60)32-12-13-36(47)48-32)44(64)50-33(14-24-8-4-2-5-9-24)41(61)51-35(22-55)43(63)53-38(26-16-28(56)20-29(57)17-26)45(65)54-39(46(66)67-23)27-18-30(58)21-31(59)19-27/h2-13,16-21,23,33-35,37-39,48,55-59H,14-15,22H2,1H3,(H,49,60)(H,50,64)(H,51,61)(H,52,62)(H,53,63)(H,54,65)/t23-,33+,34+,35-,37-,38-,39+/m1/s1

> <INCHI_KEY>
IGUQVVLOCYHROT-SUDNLDJISA-N

> <FORMULA>
C46H46ClN7O13

> <MOLECULAR_WEIGHT>
940.36

> <EXACT_MASS>
939.2842123

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
93.67486718950195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-2-[(5-chloro-1H-pyrrol-2-yl)formamido]-3-phenylpropanamide

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
1.5516032983333337

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.293089522283804

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.753824302201318

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6763767747303655

> <JCHEM_POLAR_SURFACE_AREA>
317.84

> <JCHEM_REFRACTIVITY>
237.44439999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-2-[(5-chloro-1H-pyrrol-2-yl)formamido]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
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   -5.4893    0.2589    1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -0.7150    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9653   -0.9975    3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    0.0862    3.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446    0.5282   -1.3038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744   -0.8495   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.4159   -0.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510   -1.6700   -2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -3.0357   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -3.4540   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -2.3317   -4.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5675   -2.2926   -5.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1299   -0.9208    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5032    0.1095    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5430   -3.9138    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -6.9376    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -7.3936   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -6.1785   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -3.7289   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -2.1100    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    0.0596    2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -0.0037   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -1.0310   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535   -1.1004    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405   -2.5740    4.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -1.1211    3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    0.7763    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    1.8566   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.3674   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    0.7918   -3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -1.1354   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    3.2669   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    1.7427   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    2.9881   -2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    2.7393   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1659    7.6062   -3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    8.5302   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    7.0493    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    4.6615    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    4.1812    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    0.8681   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    1.9826    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    2.4124   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    2.2704    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    1.7837    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0459   -0.6483    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831   -2.5588    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828   -2.7952    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -1.1185    4.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394    0.8092    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617    0.9631   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -3.6523   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296   -4.4625   -4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5471   -0.3080   -3.6168 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
  4  5  2  0
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  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
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 12 14  2  0
  6 15  1  0
 15 16  1  0
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 18 19  1  0
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 20 21  1  0
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 24 25  1  0
 24 26  2  0
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 30 31  1  0
 31 32  1  0
 30 33  1  0
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 34 36  1  0
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 56 57  1  0
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 51 59  1  0
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 63 64  1  0
 64 65  2  0
 65 66  1  0
 65 67  1  0
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 58 53  1  0
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 14  7  1  0
 26 19  1  0
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  2 71  1  1
  6 72  1  6
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 44 99  1  0
 47100  1  6
 48101  1  0
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 52103  1  0
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 54105  1  0
 55106  1  0
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 67113  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.370  -0.162   3.063  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.545  -0.034   1.802  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.653  -1.172   0.985  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.121  -1.623  -0.021  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.251  -1.633  -1.272  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.466  -2.156   0.163  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.437  -3.608  -0.189  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.589  -4.351  -0.172  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.585  -5.716  -0.476  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.748  -6.474  -0.460  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.399  -6.341  -0.802  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.228  -5.598  -0.822  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.986  -6.162  -1.140  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.272  -4.241  -0.514  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.057  -1.954   1.464  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.361  -1.629   1.821  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.016  -2.599   2.408  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.123  -0.366   1.651  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.580  -0.529   1.598  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.394  -0.332   0.509  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.767  -0.523   0.517  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.533  -0.308  -0.614  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.391  -0.937   1.682  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.624  -1.150   2.805  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.268  -1.571   3.988  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.287  -0.949   2.740  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.503   0.674   0.914  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.822   1.600  -0.044  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.123   2.798   0.447  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.930   1.674  -1.503  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.489   0.546  -2.336  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.068  -0.684  -2.083  0.00  0.00           O+0
HETATM   33  N   UNK     0       3.210   2.873  -1.999  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.132   3.499  -1.356  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.153   4.766  -1.146  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.891   2.838  -0.858  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.309   3.276  -1.706  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.554   4.717  -1.681  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.001   5.557  -2.619  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.252   6.907  -2.558  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.054   7.451  -1.577  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.618   6.627  -0.630  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.355   5.278  -0.704  0.00  0.00           C+0
HETATM   44  N   UNK     0       0.554   3.193   0.496  0.00  0.00           N+0
HETATM   45  C   UNK     0      -0.029   2.303   1.413  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.149   2.442   2.683  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.857   1.188   0.985  0.00  0.00           C+0
HETATM   48  N   UNK     0      -2.283   1.456   0.952  0.00  0.00           N+0
HETATM   49  C   UNK     0      -3.123   1.049  -0.087  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.543   0.373  -1.012  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.529   1.315  -0.218  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.353   1.396   0.977  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.489   0.259   1.861  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.435  -0.715   1.551  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.636  -1.796   2.374  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.897  -1.933   3.528  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.965  -0.998   3.857  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.776   0.086   3.018  0.00  0.00           C+0
HETATM   59  N   UNK     0      -5.145   0.528  -1.304  0.00  0.00           N+0
HETATM   60  C   UNK     0      -4.874  -0.850  -1.369  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.146  -1.416  -0.539  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.451  -1.670  -2.433  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.292  -3.036  -2.598  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.984  -3.454  -3.714  0.00  0.00           C+0
HETATM   65  C   UNK     0      -6.568  -2.332  -4.231  0.00  0.00           C+0
HETATM   66 Cl   UNK     0      -7.567  -2.293  -5.659  0.00  0.00          Cl+0
HETATM   67  N   UNK     0      -6.231  -1.282  -3.442  0.00  0.00           N+0
HETATM   68  H   UNK     0      -1.697   0.830   3.367  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.130  -0.921   2.900  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.697  -0.560   3.883  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.503   0.110   2.169  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.097  -1.647  -0.629  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.543  -3.914   0.073  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.040  -6.938   0.389  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.344  -7.394  -1.045  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.289  -6.178  -2.090  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.676  -3.729  -0.540  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.345  -2.110   2.261  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.026   0.060   2.770  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.983  -0.004  -0.416  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.716  -1.031  -1.275  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.454  -1.100   1.745  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.341  -2.574   4.093  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.693  -1.121   3.642  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.443   0.776   1.231  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.005   1.857  -1.734  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.385   0.367  -2.275  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.784   0.792  -3.390  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.437  -1.135  -2.872  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.550   3.267  -2.896  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.945   1.743  -0.982  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.127   2.988  -2.784  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.232   2.739  -1.429  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.633   5.157  -3.400  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.166   7.606  -3.280  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.251   8.530  -1.536  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.258   7.049   0.157  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.822   4.662   0.067  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.767   4.181   0.795  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.630   0.868  -0.084  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.680   1.983   1.755  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.563   2.412  -0.677  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.930   2.270   1.595  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.380   1.784   0.686  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.046  -0.648   0.647  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.383  -2.559   2.123  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.083  -2.795   4.147  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.398  -1.119   4.759  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.039   0.809   3.331  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.762   0.963  -2.005  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.701  -3.652  -1.925  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.030  -4.463  -4.072  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.547  -0.308  -3.617  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   47   71                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15   72                                             
CONECT    7    6    8   14                                                  
CONECT    8    7    9   73                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   74                                                       
CONECT   11    9   12   75                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   76                                                       
CONECT   14   12    7   77                                                  
CONECT   15    6   16   78                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   27   79                                             
CONECT   19   18   20   26                                                  
CONECT   20   19   21   80                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   81                                                       
CONECT   23   21   24   82                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   83                                                       
CONECT   26   24   19   84                                                  
CONECT   27   18   28   85                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33   86                                             
CONECT   31   30   32   87   88                                             
CONECT   32   31   89                                                       
CONECT   33   30   34   90                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44   91                                             
CONECT   37   36   38   92   93                                             
CONECT   38   37   39   43                                                  
CONECT   39   38   40   94                                                  
CONECT   40   39   41   95                                                  
CONECT   41   40   42   96                                                  
CONECT   42   41   43   97                                                  
CONECT   43   42   38   98                                                  
CONECT   44   36   45   99                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48    2  100                                             
CONECT   48   47   49  101                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   59  102                                             
CONECT   52   51   53  103  104                                             
CONECT   53   52   54   58                                                  
CONECT   54   53   55  105                                                  
CONECT   55   54   56  106                                                  
CONECT   56   55   57  107                                                  
CONECT   57   56   58  108                                                  
CONECT   58   57   53  109                                                  
CONECT   59   51   60  110                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   67                                                  
CONECT   63   62   64  111                                                  
CONECT   64   63   65  112                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   62  113                                                  
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    6                                                            
CONECT   73    8                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   18                                                            
CONECT   80   20                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   51                                                            
CONECT  103   52                                                            
CONECT  104   52                                                            
CONECT  105   54                                                            
CONECT  106   55                                                            
CONECT  107   56                                                            
CONECT  108   57                                                            
CONECT  109   58                                                            
CONECT  110   59                                                            
CONECT  111   63                                                            
CONECT  112   64                                                            
CONECT  113   67                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  236    0
END

RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(3S,6R,9R,12S,15R,16R)-12-Benzyl-3,6-bis(3,5-dihydroxyphenyl)-5,8,11,14-tetrahydroxy-9-(hydroxymethyl)-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-2-[(5-chloro-1H-pyrrol-2-yl)formamido]-3-phenylpropanimidate	Generator

Chemical Formula

C₄₆H₄₆ClN₇O₁₃

Average Mass

940.3600 Da

Monoisotopic Mass

939.28421 Da

IUPAC Name

(2S)-N-[(3S,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-2-[(5-chloro-1H-pyrrol-2-yl)formamido]-3-phenylpropanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]1NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=C(Cl)N1)C1=CC(O)=CC(O)=C1)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C46H46ClN7O13/c1-23-37(52-42(62)34(15-25-10-6-3-7-11-25)49-40(60)32-12-13-36(47)48-32)44(64)50-33(14-24-8-4-2-5-9-24)41(61)51-35(22-55)43(63)53-38(26-16-28(56)20-29(57)17-26)45(65)54-39(46(66)67-23)27-18-30(58)21-31(59)19-27/h2-13,16-21,23,33-35,37-39,48,55-59H,14-15,22H2,1H3,(H,49,60)(H,50,64)(H,51,61)(H,52,62)(H,53,63)(H,54,65)/t23-,33+,34+,35-,37-,38-,39+/m1/s1

InChI Key

IGUQVVLOCYHROT-SUDNLDJISA-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
Microbispora sp.	NPAtlas	1468988

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Phenylalanine or derivatives
Macrolide lactam
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-substituted-alpha-amino acid
Pyrrole-2-carboxylic acid or derivatives
Resorcinol
2-heteroaryl carboxamide
Pyrrole-2-carboxamide
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aryl chloride
Aryl halide
Fatty amide
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Lactam
Carboxamide group
Lactone
Secondary carboxylic acid amide
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	2.78	ALOGPS
logP	1.55	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	317.84 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	237.44 m³·mol⁻¹	ChemAxon
Polarizability	93.67 Å³	ChemAxon
Number of Rings	6	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

NPA017908

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8164026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9988441

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cochinmicin IV (NP0005010)

MOL for NP0005010 (Cochinmicin IV)

3D MOL for NP0005010 (Cochinmicin IV)

3D SDF for NP0005010 (Cochinmicin IV)

3D-SDF for NP0005010 (Cochinmicin IV)

PDB for NP0005010 (Cochinmicin IV)

3D PDB for NP0005010 (Cochinmicin IV)

SMILES for NP0005010 (Cochinmicin IV)

INCHI for NP0005010 (Cochinmicin IV)

Structure for NP0005010 (Cochinmicin IV)

3D Structure for NP0005010 (Cochinmicin IV)