NP-MRD: Showing NP-Card for Kendomycin D (NP0020873)

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Record Information

Version

2.0

Created at

2021-01-06 06:12:51 UTC

Updated at

2021-07-15 17:34:49 UTC

NP-MRD ID

NP0020873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kendomycin D

Provided By

NPAtlas

Description

Kendomycin D is found in Verrucosispora. Based on a literature review very few articles have been published on (2S)-3-{[(1R,9S,10S,12S,14Z,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]Tetracosa-2,5,7,14-tetraen-8-yl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107543D          

 93 96  0  0  0  0            999 V2000
    6.7720    1.4312   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    0.3156   -2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -0.6452   -3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    0.3361   -1.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -0.7933   -1.7203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3657   -0.2864   -2.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7523    0.8824   -0.9182 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    0.4104    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.5410    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -0.1070    2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.8079    3.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -2.0913    3.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -2.7655    5.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -2.5480    2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -3.7800    2.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.8240    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -2.4413    0.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7017   -1.8800    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.0846   -0.8854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9602   -1.0220   -1.4188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2175    0.1337   -0.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3575    1.4114   -1.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2100    1.6829   -2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    2.5755   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    3.5328   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    4.9875   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    3.1029    0.6210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7647    4.1537    0.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5237    4.7955    1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    3.4853    0.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3990    2.9327    1.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8379    3.0070    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.6303    1.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0154    1.4273    2.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    1.1765    2.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -3.4894   -0.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0344   -3.7026   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -4.4261   -0.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5636   -4.8600    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -3.8590    0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4183   -4.1490   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.3709   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -0.8558    0.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -2.4820    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    1.9827   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8184    1.0708   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    2.1485   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    1.1418   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.5347   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.1443   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -1.1714   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -0.4149    4.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -3.8057    3.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.9219   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -2.0799   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -1.4193   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.5162   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    0.1041    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -0.1540    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    1.1414   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    2.7767   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.1496   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    1.6016   -3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    2.7292   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    5.0922   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    5.5013    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    5.4607   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    2.2054    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    2.9969    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    4.9751   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    4.1069    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    5.5600    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    5.4118    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    4.2728   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    2.7717   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    3.6601    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    2.0412    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.7740    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    3.1573   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.7962    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -3.8117   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -3.6266    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566   -3.1262   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -4.7784   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -5.3764   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -5.5658    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -5.4748    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -4.0511    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -4.5817    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -4.3206   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -3.2233   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -5.0256   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -3.3926   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  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
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
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 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 33  8  1  0  0  0  0
 16  9  1  0  0  0  0
 40 17  1  0  0  0  0
 35 10  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  6  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
 11 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  6  0  0  0
 19 55  1  6  0  0  0
 20 56  1  0  0  0  0
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 29 73  1  0  0  0  0
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 38 85  1  6  0  0  0
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 40 89  1  1  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 44 93  1  0  0  0  0
M  END

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    6.7720    1.4312   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    0.3156   -2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -0.6452   -3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    0.3361   -1.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -0.7933   -1.7203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3657   -0.2864   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.8824   -0.9182 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    0.4104    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.5410    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -0.1070    2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.8079    3.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -2.0913    3.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -2.7655    5.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -2.5480    2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -3.7800    2.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.8240    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -2.4413    0.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7017   -1.8800    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.0846   -0.8854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9602   -1.0220   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    0.1337   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575    1.4114   -1.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2100    1.6829   -2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    2.5755   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    3.5328   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    4.9875   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    3.1029    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    4.1537    0.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5237    4.7955    1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    3.4853    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    2.9327    1.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8379    3.0070    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.6303    1.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0154    1.4273    2.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    1.1765    2.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -3.4894   -0.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0344   -3.7026   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -4.4261   -0.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5636   -4.8600    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -3.8590    0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4183   -4.1490   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.3709   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -0.8558    0.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -2.4820    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    1.9827   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8184    1.0708   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    2.1485   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    1.1418   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.5347   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.1443   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -1.1714   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -0.4149    4.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107543D          

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M  END
> <DATABASE_ID>
NP0020873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])SC1=C2C3=C([H])C(=O)C(O[H])=C2[C@]2([H])O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O3)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H49NO8S/c1-16-9-10-26-21(6)20(5)22(7)31(42-26)29-28-27(14-25(37)30(29)38)43-34(41,19(4)13-18(3)12-17(2)11-16)32(28)44-15-24(33(39)40)35-23(8)36/h11,14,16,18-22,24,26,31,38,41H,9-10,12-13,15H2,1-8H3,(H,35,36)(H,39,40)/b17-11-/t16-,18+,19-,20-,21+,22+,24+,26+,31+,34-/m0/s1

> <INCHI_KEY>
QWQCRFWOSZYFRF-PKOMSRKXSA-N

> <FORMULA>
C34H49NO8S

> <MOLECULAR_WEIGHT>
631.83

> <EXACT_MASS>
631.317888716

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.63207932413249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-{[(1R,9S,10S,12S,14Z,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-8-yl]sulfanyl}-2-acetamidopropanoic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.339314565333332

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.551081085554497

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3971440243041227

> <JCHEM_PKA_STRONGEST_BASIC>
-1.99362785588868

> <JCHEM_POLAR_SURFACE_AREA>
142.39000000000001

> <JCHEM_REFRACTIVITY>
174.34510000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(1R,9S,10S,12S,14Z,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-8-yl]sulfanyl}-2-acetamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    6.7720    1.4312   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    0.3156   -2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -0.6452   -3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    0.3361   -1.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -0.7933   -1.7203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3657   -0.2864   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.8824   -0.9182 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    0.4104    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.5410    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -0.1070    2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.8079    3.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -2.0913    3.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -2.7655    5.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -2.5480    2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -3.7800    2.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.8240    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -2.4413    0.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7017   -1.8800    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.0846   -0.8854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9602   -1.0220   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    0.1337   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575    1.4114   -1.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2100    1.6829   -2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    2.5755   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    3.5328   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    4.9875   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    3.1029    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    4.1537    0.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5237    4.7955    1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    3.4853    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    2.9327    1.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8379    3.0070    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.6303    1.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0154    1.4273    2.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    1.1765    2.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -3.4894   -0.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0344   -3.7026   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -4.4261   -0.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5636   -4.8600    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -3.8590    0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4183   -4.1490   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.3709   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -0.8558    0.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -2.4820    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    1.9827   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8184    1.0708   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    2.1485   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    1.1418   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.5347   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.1443   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -1.1714   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -0.4149    4.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -3.8057    3.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.9219   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -2.0799   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -1.4193   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.5162   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    0.1041    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -0.1540    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    1.1414   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    2.7767   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.1496   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    1.6016   -3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    2.7292   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    5.0922   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    5.5013    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    5.4607   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    2.2054    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    2.9969    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    4.9751   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    4.1069    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    5.5600    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    5.4118    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    4.2728   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    2.7717   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    3.6601    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    2.0412    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.7740    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    3.1573   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.7962    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -3.8117   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -3.6266    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566   -3.1262   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -4.7784   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -5.3764   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -5.5658    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -5.4748    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -4.0511    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -4.5817    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -4.3206   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -3.2233   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -5.0256   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -3.3926   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  1
 33 35  1  0
 19 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  5 42  1  0
 42 43  2  0
 42 44  1  0
 33  8  1  0
 16  9  1  0
 40 17  1  0
 35 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  6
  6 50  1  0
  6 51  1  0
 11 52  1  0
 15 53  1  0
 17 54  1  6
 19 55  1  6
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  6
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  1
 32 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 36 81  1  6
 37 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  6
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  1
 41 90  1  0
 41 91  1  0
 41 92  1  0
 44 93  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.772   1.431  -2.711  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.785   0.316  -2.640  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.965  -0.645  -3.437  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.705   0.336  -1.727  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.783  -0.793  -1.720  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.366  -0.286  -2.054  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.752   0.882  -0.918  0.00  0.00           S+0
HETATM    8  C   UNK     0       1.305   0.410   0.731  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.072  -0.541   1.574  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.721  -0.107   2.853  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.724  -0.808   3.966  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.044  -2.091   3.967  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.045  -2.765   5.024  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.390  -2.548   2.748  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.235  -3.780   2.867  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.394  -1.824   1.608  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.393  -2.441   0.514  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.702  -1.880   0.460  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.097  -2.085  -0.885  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.960  -1.022  -1.419  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.217   0.134  -0.440  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.357   1.411  -1.213  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.210   1.683  -2.153  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.878   2.575  -0.508  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.104   3.533  -0.027  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.474   4.987  -0.125  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.848   3.103   0.621  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.765   4.154   0.596  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.524   4.795   1.933  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.493   3.485   0.090  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.399   2.933   1.111  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.838   3.007   0.575  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.163   1.630   1.674  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.015   1.427   2.382  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.277   1.177   2.530  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.591  -3.489  -0.984  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.034  -3.703  -0.677  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.775  -4.426  -0.129  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.564  -4.860   1.053  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.383  -3.859   0.218  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.418  -4.149  -1.084  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.859  -1.371  -0.359  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.607  -0.856   0.548  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.151  -2.482   0.035  0.00  0.00           O+0
HETATM   45  H   UNK     0       6.659   1.983  -3.669  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.818   1.071  -2.571  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.579   2.148  -1.877  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.590   1.142  -1.088  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.088  -1.535  -2.457  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.428   0.144  -3.092  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.732  -1.171  -2.123  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.234  -0.415   4.843  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.095  -3.806   3.417  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.062  -1.922  -0.397  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.150  -2.080  -1.515  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.894  -1.419  -1.807  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.474  -0.516  -2.310  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.468   0.104   0.339  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.181  -0.154   0.059  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.197   1.141  -1.953  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.970   2.777  -2.030  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.277   1.150  -1.912  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.483   1.602  -3.225  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.968   2.729  -0.337  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.544   5.092  -0.400  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.346   5.501   0.840  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.904   5.461  -0.959  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.413   2.205   0.209  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.110   2.997   1.720  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.031   4.975  -0.139  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.417   4.107   2.767  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.325   5.560   2.171  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.398   5.412   1.845  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.044   4.273  -0.516  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.143   2.772  -0.694  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.405   3.660   1.981  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.342   2.041   0.759  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.438   3.774   1.088  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.825   3.157  -0.529  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.023   1.796   3.279  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.463  -3.812  -2.061  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.288  -3.627   0.392  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.757  -3.126  -1.246  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.249  -4.778  -0.964  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.595  -5.376  -0.720  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.902  -5.566   1.641  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.404  -5.475   0.733  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.825  -4.051   1.753  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.045  -4.582   0.905  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.301  -4.321  -1.910  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.950  -3.223  -1.345  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.056  -5.026  -0.989  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.282  -3.393  -0.374  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   48                                                  
CONECT    5    4    6   42   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   52                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   53                                                       
CONECT   16   14   17    9                                                  
CONECT   17   16   18   40   54                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   36   55                                             
CONECT   20   19   21   56   57                                             
CONECT   21   20   22   58   59                                             
CONECT   22   21   23   24   60                                             
CONECT   23   22   61   62   63                                             
CONECT   24   22   25   64                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   65   66   67                                             
CONECT   27   25   28   68   69                                             
CONECT   28   27   29   30   70                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   31   74   75                                             
CONECT   31   30   32   33   76                                             
CONECT   32   31   77   78   79                                             
CONECT   33   31   34   35    8                                             
CONECT   34   33   80                                                       
CONECT   35   33   10                                                       
CONECT   36   19   37   38   81                                             
CONECT   37   36   82   83   84                                             
CONECT   38   36   39   40   85                                             
CONECT   39   38   86   87   88                                             
CONECT   40   38   41   17   89                                             
CONECT   41   40   90   91   92                                             
CONECT   42    5   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   93                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52   11                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   44                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
    6.7720    1.4312   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    0.3156   -2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -0.6452   -3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    0.3361   -1.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -0.7933   -1.7203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3657   -0.2864   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.8824   -0.9182 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    0.4104    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.5410    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -0.1070    2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.8079    3.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -2.0913    3.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -2.7655    5.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -2.5480    2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -3.7800    2.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.8240    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -2.4413    0.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7017   -1.8800    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.0846   -0.8854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9602   -1.0220   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    0.1337   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575    1.4114   -1.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2100    1.6829   -2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    2.5755   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    3.5328   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    4.9875   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    3.1029    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    4.1537    0.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5237    4.7955    1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    3.4853    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    2.9327    1.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8379    3.0070    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.6303    1.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0154    1.4273    2.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    1.1765    2.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -3.4894   -0.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0344   -3.7026   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -4.4261   -0.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5636   -4.8600    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -3.8590    0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4183   -4.1490   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.3709   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -0.8558    0.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -2.4820    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    1.9827   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8184    1.0708   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    2.1485   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    1.1418   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.5347   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.1443   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -1.1714   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -0.4149    4.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -3.8057    3.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.9219   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -2.0799   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -1.4193   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.5162   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    0.1041    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -0.1540    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    1.1414   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    2.7767   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.1496   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    1.6016   -3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    2.7292   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    5.0922   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    5.5013    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    5.4607   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    2.2054    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    2.9969    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    4.9751   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    4.1069    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    5.5600    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    5.4118    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    4.2728   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    2.7717   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    3.6601    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    2.0412    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.7740    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    3.1573   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.7962    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -3.8117   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -3.6266    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566   -3.1262   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -4.7784   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -5.3764   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -5.5658    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -5.4748    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -4.0511    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -4.5817    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -4.3206   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -3.2233   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -5.0256   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -3.3926   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  1
 33 35  1  0
 19 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  5 42  1  0
 42 43  2  0
 42 44  1  0
 33  8  1  0
 16  9  1  0
 40 17  1  0
 35 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  6
  6 50  1  0
  6 51  1  0
 11 52  1  0
 15 53  1  0
 17 54  1  6
 19 55  1  6
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  6
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  1
 32 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 36 81  1  6
 37 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  6
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  1
 41 90  1  0
 41 91  1  0
 41 92  1  0
 44 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-3-{[(1R,9S,10S,12S,14Z,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1,.0,]tetracosa-2,5,7,14-tetraen-8-yl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoate	Generator
(2S)-3-{[(1R,9S,10S,12S,14Z,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1,.0,]tetracosa-2,5,7,14-tetraen-8-yl]sulphanyl}-2-[(1-hydroxyethylidene)amino]propanoate	Generator
(2S)-3-{[(1R,9S,10S,12S,14Z,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1,.0,]tetracosa-2,5,7,14-tetraen-8-yl]sulphanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid	Generator

Chemical Formula

C₃₄H₄₉NO₈S

Average Mass

631.8300 Da

Monoisotopic Mass

631.31789 Da

IUPAC Name

(2S)-3-{[(1R,9S,10S,12S,14Z,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-8-yl]sulfanyl}-2-acetamidopropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H](C)[C@H]2CC[C@H](C)\C=C(C)/C[C@@H](C)C[C@H](C)[C@]3(O)OC4=CC(=O)C(O)=C([C@H](O2)[C@@H]1C)C4=C3SC[C@@H](NC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C34H49NO8S/c1-16-9-10-26-21(6)20(5)22(7)31(42-26)29-28-27(14-25(37)30(29)38)43-34(41,19(4)13-18(3)12-17(2)11-16)32(28)44-15-24(33(39)40)35-23(8)36/h11,14,16,18-22,24,26,31,38,41H,9-10,12-13,15H2,1-8H3,(H,35,36)(H,39,40)/b17-11-/t16-,18+,19-,20-,21+,22+,24+,26+,31+,34-/m0/s1

InChI Key

QWQCRFWOSZYFRF-PKOMSRKXSA-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
Verrucosispora	NPAtlas	31765156

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	4.07	ALOGPS
logP	4.34	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	174.35 m³·mol⁻¹	ChemAxon
Polarizability	68.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA025563

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kendomycin D (NP0020873)

MOL for NP0020873 (Kendomycin D)

3D MOL for NP0020873 (Kendomycin D)

3D SDF for NP0020873 (Kendomycin D)

3D-SDF for NP0020873 (Kendomycin D)

PDB for NP0020873 (Kendomycin D)

3D PDB for NP0020873 (Kendomycin D)

SMILES for NP0020873 (Kendomycin D)

INCHI for NP0020873 (Kendomycin D)

Structure for NP0020873 (Kendomycin D)

3D Structure for NP0020873 (Kendomycin D)