NP-MRD: Showing NP-Card for Naphthomycin I (NP0023864)

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Record Information

Version

2.0

Created at

2021-01-06 08:53:49 UTC

Updated at

2021-07-15 17:42:54 UTC

NP-MRD ID

NP0023864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Naphthomycin I

Provided By

NPAtlas

Description

Naphthomycin I is found in Streptomyces and Streptomyces sp. E/784. Based on a literature review very few articles have been published on (2R)-2-[(1-hydroxyethylidene)amino]-3-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]Tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108213D          

114116  0  0  0  0            999 V2000
   -9.3250   -1.8168    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6584   -0.7133   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1758    0.4263   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121   -0.9096   -0.7995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7062    0.1091   -1.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3961    0.4851   -0.7614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4488   -0.9765   -0.6609 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -0.8415    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -1.7946    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -3.1958   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -3.6904   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -3.8974   -2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -3.9879   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -2.9427   -2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -5.1540   -1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -6.0304   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -6.2365    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -5.7268   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -4.5748    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -4.2464    1.7319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0594   -4.5648    2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -2.8251    2.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6050   -2.8546    3.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -2.1687    0.9848 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3787   -1.0423    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -0.9382    2.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063   -0.0888    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325    0.3158    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    0.4551   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    1.0074   -0.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4279    0.9671   -1.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8474    1.8798   -2.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    0.8671   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    1.9400   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    3.1832   -1.8484 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1467    4.2122   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    3.6368   -2.0368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0615    4.5044   -3.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    4.2014   -0.7859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6053    5.7305   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    3.8379   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    3.9343    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874    4.4526    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    3.5263    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    4.2574    2.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    2.2908    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.5545    2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    3.8225    3.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    1.6035    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.8437    3.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    0.3777    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    0.0605    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.0400    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    0.5639    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    1.2604    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.3122    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -1.9834    1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224   -0.2016   -2.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870   -1.2883   -3.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470    0.7157   -3.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9863   -2.8207    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4366   -1.7427    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0266   -1.8027    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764   -1.8612   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2999    1.0416   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    0.8077    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    1.3549   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -4.0756    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564   -3.5267   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -2.3146   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -2.4590   -3.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -5.3860   -2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -6.7567   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -6.9255    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   -6.2613   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -3.8484   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -4.9062    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -3.8784    3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -4.5479    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -5.5768    2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -2.2463    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -3.4375    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -2.9511    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -1.8887    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561    1.2420    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -0.4471    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228    0.5040    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    0.5227   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    2.1054   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.5883    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.0354   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    2.3430   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -0.1092   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    1.9753   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536    3.1782   -2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    4.0384    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    4.0917   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916    5.2257   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    2.6997   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.0151   -3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    4.0058    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    6.1654   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    6.0340   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    6.2281   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    3.4946   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    4.4174    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    5.5159    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    3.8968   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    3.9791    3.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    2.0457    4.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.9732    3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    2.6957    2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -0.4292    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    0.9900   -3.4657 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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  2  0  0  0  0
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 49 50  1  0  0  0  0
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  5 58  1  0  0  0  0
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 58 60  1  0  0  0  0
 54  8  1  0  0  0  0
 56  9  1  0  0  0  0
 53 46  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  4 64  1  0  0  0  0
  5 65  1  6  0  0  0
  6 66  1  0  0  0  0
  6 67  1  0  0  0  0
 10 68  1  0  0  0  0
 14 69  1  0  0  0  0
 14 70  1  0  0  0  0
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 15 72  1  0  0  0  0
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 17 74  1  0  0  0  0
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 21 78  1  0  0  0  0
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 24 84  1  0  0  0  0
 28 85  1  0  0  0  0
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 38100  1  0  0  0  0
 39101  1  1  0  0  0
 40102  1  0  0  0  0
 40103  1  0  0  0  0
 40104  1  0  0  0  0
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 50110  1  0  0  0  0
 50111  1  0  0  0  0
 50112  1  0  0  0  0
 51113  1  0  0  0  0
 60114  1  0  0  0  0
M  END

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
   -9.3250   -1.8168    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6584   -0.7133   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1758    0.4263   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121   -0.9096   -0.7995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7062    0.1091   -1.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3961    0.4851   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -0.9765   -0.6609 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -0.8415    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -1.7946    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -3.1958   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -3.6904   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -3.8974   -2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -3.9879   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -2.9427   -2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -5.1540   -1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -6.0304   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -6.2365    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -5.7268   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -4.5748    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -4.2464    1.7319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0594   -4.5648    2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -2.8251    2.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6050   -2.8546    3.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -2.1687    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108213D          

114116  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0023864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])SC1=C2N([H])C(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])/C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(/C(=O)C3=C(O[H])C(=C([H])C(C2=O)=C3C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H54N2O12S/c1-22-12-10-9-11-13-25(4)44(57)47-37-41(55)31-19-28(7)40(54)36(35(31)42(56)43(37)60-21-32(45(58)59)46-29(8)48)39(53)27(6)18-26(5)38(52)24(3)15-17-30(49)16-14-23(2)34(51)20-33(22)50/h9-15,17-19,22,24,26,30,32-33,38,49-50,52,54H,16,20-21H2,1-8H3,(H,46,48)(H,47,57)(H,58,59)/b11-9-,12-10-,17-15-,23-14-,25-13-,27-18-/t22-,24-,26-,30-,32-,33-,38-/m0/s1

> <INCHI_KEY>
YWGUQBLAJYVMGL-FKUKIEALSA-N

> <FORMULA>
C45H54N2O12S

> <MOLECULAR_WEIGHT>
846.99

> <EXACT_MASS>
846.339746361

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
89.38649689239156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-acetamido-3-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.065542551333333

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.46437142483264

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.829897360302616

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7505145919796868

> <JCHEM_POLAR_SURFACE_AREA>
244.69999999999996

> <JCHEM_REFRACTIVITY>
236.97520000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-acetamido-3-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
   -9.3250   -1.8168    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6584   -0.7133   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1758    0.4263   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121   -0.9096   -0.7995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7062    0.1091   -1.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3961    0.4851   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -0.9765   -0.6609 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -0.8415    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -1.7946    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -3.1958   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -3.6904   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -3.8974   -2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -3.9879   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -2.9427   -2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -5.1540   -1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -6.0304   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -6.2365    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -5.7268   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -4.5748    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -4.2464    1.7319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0594   -4.5648    2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -2.8251    2.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6050   -2.8546    3.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -2.1687    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.0423    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -0.9382    2.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063   -0.0888    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325    0.3158    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    0.4551   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    1.0074   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    0.9671   -1.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8474    1.8798   -2.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    0.8671   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    1.9400   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    3.1832   -1.8484 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1467    4.2122   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    3.6368   -2.0368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0615    4.5044   -3.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    4.2014   -0.7859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6053    5.7305   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    3.8379   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    3.9343    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874    4.4526    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    3.5263    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    4.2574    2.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    2.2908    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.5545    2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    3.8225    3.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    1.6035    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.8437    3.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    0.3777    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    0.0605    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.0400    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    0.5639    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    1.2604    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.3122    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -1.9834    1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224   -0.2016   -2.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870   -1.2883   -3.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470    0.7157   -3.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9863   -2.8207    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4366   -1.7427    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0266   -1.8027    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764   -1.8612   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2999    1.0416   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    0.8077    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    1.3549   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -4.0756    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564   -3.5267   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -2.3146   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -2.4590   -3.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -5.3860   -2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4129   -6.9255    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   -6.2613   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -3.8484   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -4.9062    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -3.8784    3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -4.5479    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -5.5768    2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -2.2463    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -3.4375    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -2.9511    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -1.8887    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561    1.2420    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0228    0.5040    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    0.5227   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    2.1054   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.5883    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.0354   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    2.3430   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -0.1092   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    1.9753   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9804    4.0384    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    4.0917   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916    5.2257   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    2.6997   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.0151   -3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    4.0058    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    6.1654   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    6.0340   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    6.2281   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    3.4946   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    4.4174    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    5.5159    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    3.8968   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    3.9791    3.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    2.0457    4.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.9732    3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    2.6957    2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -0.4292    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    0.9900   -3.4657 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
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 13 14  1  0
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 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 22 23  1  0
 22 24  1  0
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 25 26  2  0
 25 27  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 52 56  1  0
 56 57  2  0
  5 58  1  0
 58 59  2  0
 58 60  1  0
 54  8  1  0
 56  9  1  0
 53 46  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  4 64  1  0
  5 65  1  6
  6 66  1  0
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 20 77  1  1
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 22 81  1  1
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 28 85  1  0
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 28 87  1  0
 29 88  1  0
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 31 91  1  6
 32 92  1  0
 33 93  1  0
 34 94  1  0
 35 95  1  6
 36 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  6
 38100  1  0
 39101  1  1
 40102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 43106  1  0
 43107  1  0
 43108  1  0
 48109  1  0
 50110  1  0
 50111  1  0
 50112  1  0
 51113  1  0
 60114  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      -9.325  -1.817   0.572  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.658  -0.713  -0.146  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.176   0.426  -0.197  0.00  0.00           O+0
HETATM    4  N   UNK     0      -7.412  -0.910  -0.800  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.706   0.109  -1.515  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.396   0.485  -0.761  0.00  0.00           C+0
HETATM    7  S   UNK     0      -4.449  -0.977  -0.661  0.00  0.00           S+0
HETATM    8  C   UNK     0      -2.812  -0.842   0.199  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.876  -1.795   0.357  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.954  -3.196  -0.101  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.548  -3.690  -1.389  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.668  -3.897  -2.107  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.303  -3.988  -2.024  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.331  -2.943  -2.978  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.398  -5.154  -1.904  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.536  -6.030  -0.805  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.606  -6.237   0.023  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.922  -5.727  -0.170  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.424  -4.575   0.290  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.385  -4.246   1.732  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.059  -4.565   2.388  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.751  -2.825   2.057  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.605  -2.855   3.205  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.550  -2.169   0.985  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.379  -1.042   1.488  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.432  -0.938   2.754  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.106  -0.089   0.689  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.532   0.316   1.006  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.506   0.455  -0.364  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.153   1.007  -0.344  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.428   0.967  -1.672  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.847   1.880  -2.594  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.962   0.867  -1.468  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.329   1.940  -1.092  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.435   3.183  -1.848  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.147   4.212  -0.958  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.035   3.637  -2.037  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.062   4.504  -3.100  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.625   4.201  -0.786  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.605   5.731  -0.955  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.080   3.838  -0.611  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.692   3.934   0.561  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.087   4.453   0.642  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.974   3.526   1.797  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.042   4.257   2.814  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.177   2.291   1.900  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.038   2.555   2.569  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.316   3.822   3.095  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.991   1.603   2.739  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.285   1.844   3.437  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.691   0.378   2.218  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.502   0.061   1.546  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.479   1.040   1.378  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.648   0.564   0.691  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.719   1.260   0.400  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.667  -1.312   1.062  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.421  -1.983   1.363  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.422  -0.202  -2.924  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.787  -1.288  -3.419  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.747   0.716  -3.706  0.00  0.00           O+0
HETATM   61  H   UNK     0      -8.986  -2.821   0.186  0.00  0.00           H+0
HETATM   62  H   UNK     0     -10.437  -1.743   0.566  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.027  -1.803   1.655  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.976  -1.861  -0.758  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.300   1.042  -1.476  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.807   0.808   0.237  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.971   1.355  -1.312  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.349  -4.076   0.471  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.956  -3.527  -3.718  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.038  -2.315  -2.446  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.432  -2.459  -3.583  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.895  -5.386  -2.922  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.291  -6.757  -0.504  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.413  -6.926   0.901  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.733  -6.261  -0.769  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.873  -3.848  -0.387  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.158  -4.906   2.262  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.933  -3.878   3.252  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.208  -4.548   1.701  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.121  -5.577   2.802  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.881  -2.246   2.409  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.176  -3.438   3.901  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.301  -2.951   0.651  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.978  -1.889   0.079  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.556   1.242   1.616  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.095  -0.447   1.529  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.023   0.504   0.025  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.023   0.523  -1.342  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.237   2.105  -0.082  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.471   0.588   0.410  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.759  -0.035  -2.105  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.671   2.343  -2.285  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.447  -0.109  -1.631  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.688   1.975  -0.218  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.954   3.178  -2.791  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.980   4.038   0.103  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.227   4.092  -1.147  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.892   5.226  -1.321  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.611   2.700  -2.279  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.188   4.015  -3.957  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.053   4.006   0.115  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.623   6.165  -0.849  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.262   6.034  -1.961  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.024   6.228  -0.213  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.580   3.495  -1.513  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.467   4.417   1.680  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.148   5.516   0.339  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.761   3.897  -0.060  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.168   3.979   3.554  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.142   2.046   4.503  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.946   0.973   3.264  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.763   2.696   2.909  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.418  -0.429   2.320  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.814   0.990  -3.466  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   64                                                  
CONECT    5    4    6   58   65                                             
CONECT    6    5    7   66   67                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   54                                                  
CONECT    9    8   10   56                                                  
CONECT   10    9   11   68                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13   69   70   71                                             
CONECT   15   13   16   72                                                  
CONECT   16   15   17   73                                                  
CONECT   17   16   18   74                                                  
CONECT   18   17   19   75                                                  
CONECT   19   18   20   76                                                  
CONECT   20   19   21   22   77                                             
CONECT   21   20   78   79   80                                             
CONECT   22   20   23   24   81                                             
CONECT   23   22   82                                                       
CONECT   24   22   25   83   84                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   85   86   87                                             
CONECT   29   27   30   88                                                  
CONECT   30   29   31   89   90                                             
CONECT   31   30   32   33   91                                             
CONECT   32   31   92                                                       
CONECT   33   31   34   93                                                  
CONECT   34   33   35   94                                                  
CONECT   35   34   36   37   95                                             
CONECT   36   35   96   97   98                                             
CONECT   37   35   38   39   99                                             
CONECT   38   37  100                                                       
CONECT   39   37   40   41  101                                             
CONECT   40   39  102  103  104                                             
CONECT   41   39   42  105                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  106  107  108                                             
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   53                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47  109                                                       
CONECT   49   47   50   51                                                  
CONECT   50   49  110  111  112                                             
CONECT   51   49   52  113                                                  
CONECT   52   51   53   56                                                  
CONECT   53   52   54   46                                                  
CONECT   54   53   55    8                                                  
CONECT   55   54                                                            
CONECT   56   52   57    9                                                  
CONECT   57   56                                                            
CONECT   58    5   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58  114                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68   10                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   48                                                            
CONECT  110   50                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   60                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  232    0
END

RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-[(1-Hydroxyethylidene)amino]-3-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0,]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoate	Generator
(2R)-2-[(1-Hydroxyethylidene)amino]-3-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0,]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulphanyl}propanoate	Generator
(2R)-2-[(1-Hydroxyethylidene)amino]-3-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0,]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulphanyl}propanoic acid	Generator

Chemical Formula

C₄₅H₅₄N₂O₁₂S

Average Mass

846.9900 Da

Monoisotopic Mass

846.33975 Da

IUPAC Name

(2R)-2-acetamido-3-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1\C=C/C=C\C=C(C)/C(=O)NC2=C(SC[C@H](NC(C)=O)C(O)=O)C(=O)C3=C(C(O)=C(C)C=C3C2=O)C(=O)\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C\C=C(C)/C(=O)C[C@@H]1O

InChI Identifier

InChI=1S/C45H54N2O12S/c1-22-12-10-9-11-13-25(4)44(57)47-37-41(55)31-19-28(7)40(54)36(35(31)42(56)43(37)60-21-32(45(58)59)46-29(8)48)39(53)27(6)18-26(5)38(52)24(3)15-17-30(49)16-14-23(2)34(51)20-33(22)50/h9-15,17-19,22,24,26,30,32-33,38,49-50,52,54H,16,20-21H2,1-8H3,(H,46,48)(H,47,57)(H,58,59)/b11-9-,12-10-,17-15-,23-14-,25-13-,27-18-/t22-,24-,26-,30-,32-,33-,38-/m0/s1

InChI Key

YWGUQBLAJYVMGL-FKUKIEALSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	9820235
Streptomyces sp. E/784	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.55	ALOGPS
logP	4.07	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	244.7 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	236.98 m³·mol⁻¹	ChemAxon
Polarizability	89.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021257

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

101636765

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Naphthomycin I (NP0023864)

MOL for NP0023864 (Naphthomycin I)

3D MOL for NP0023864 (Naphthomycin I)

3D SDF for NP0023864 (Naphthomycin I)

3D-SDF for NP0023864 (Naphthomycin I)

PDB for NP0023864 (Naphthomycin I)

3D PDB for NP0023864 (Naphthomycin I)

SMILES for NP0023864 (Naphthomycin I)

INCHI for NP0023864 (Naphthomycin I)

Structure for NP0023864 (Naphthomycin I)

3D Structure for NP0023864 (Naphthomycin I)