NP-MRD: Showing NP-Card for Diastovaricin II (NP0021151)

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Record Information

Version

2.0

Created at

2021-01-06 06:26:38 UTC

Updated at

2021-07-15 17:35:35 UTC

NP-MRD ID

NP0021151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diastovaricin II

Provided By

NPAtlas

Description

Diastovaricin II is found in Streptomyces and Streptomyces diastochromogenes subsp. variabilicolor n. subsp.. Based on a literature review very few articles have been published on 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-hexamethyl-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


  Mrv1652307042107573D          

111113  0  0  0  0            999 V2000
    4.8348   -0.3931    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -0.9327    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -1.9482    2.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.3232    1.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -0.8531    1.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0456   -0.8189    0.8298 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2336   -1.7578   -0.6425 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -1.0543   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -1.6296   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -3.0739   -2.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -4.0202   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -4.6158   -1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -4.3731    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -4.8830    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -5.8399   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -5.6626   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -4.5701   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -4.3250   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -5.1839   -1.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4647   -5.7985   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -4.4436    0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9651   -4.3984    1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -3.0366   -0.1999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7154   -2.3754    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -2.8170    2.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -1.3569    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -1.5326    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -0.2641    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    0.5367    0.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2257    1.4739    1.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0822    1.1788    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    2.8923    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    3.7895    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    3.8124    2.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0335    4.9807    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    3.8432    2.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4557    4.7568    2.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    4.2849    0.6499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8276    4.1537    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    3.2967   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    3.3570   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    3.2057   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    3.5518   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020    4.5716   -3.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    2.7491   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    3.5456   -2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    4.9260   -2.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    2.9806   -2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    3.7836   -3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    1.6378   -2.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.8213   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    1.3681   -2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.4097   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    0.6069   -1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.6308   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -0.8518   -2.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.0916    3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    0.7946    3.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.3400    3.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -0.3699    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -1.0547    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.6264    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    0.5346    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -1.9212    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.2682    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    0.2543    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -3.6621   -3.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -4.1965    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -4.5048    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -6.9097   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -6.4416   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -3.8661   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -3.3607   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -6.0242   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -5.0731   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -6.2665   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -6.6456   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -5.0185    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -3.7441    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -2.3729   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -3.1461   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -0.6073    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5545   -2.2097    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -1.9302    3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    0.0886    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.0532   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    1.1569   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.2838    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    1.9897    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    3.1558    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    4.5137    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    2.9133    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427    5.9513    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    4.7828    4.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    4.9966    3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    2.8766    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    4.3091    3.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    5.3316    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    4.5297    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    3.0697    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    4.7459   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    2.4476    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    2.3073   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    4.0832   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    2.9926   -3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    5.5811   -2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    4.6992   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245    3.2484   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336    4.0725   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    1.1229   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.1316    4.6571 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
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 50110  1  0  0  0  0
 59111  1  0  0  0  0
M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
    4.8348   -0.3931    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -0.9327    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -1.9482    2.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.3232    1.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -0.8531    1.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0456   -0.8189    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -1.7578   -0.6425 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -1.0543   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -1.6296   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -3.0739   -2.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -4.0202   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -4.6158   -1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -4.3731    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -4.8830    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -5.8399   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -5.6626   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -4.5701   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -4.3250   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -5.1839   -1.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4647   -5.7985   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -4.4436    0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9651   -4.3984    1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -3.0366   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -2.3754    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -2.8170    2.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -1.3569    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -1.5326    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107573D          

111113  0  0  0  0            999 V2000
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    0.0282    5.3316    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    4.5297    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    3.0697    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    4.7459   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    2.4476    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    2.3073   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    4.0832   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    2.9926   -3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    5.5811   -2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    4.6992   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245    3.2484   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336    4.0725   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    1.1229   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.1316    4.6571 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
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 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  4 63  1  0  0  0  0
  5 64  1  1  0  0  0
  6 65  1  0  0  0  0
  6 66  1  0  0  0  0
 10 67  1  0  0  0  0
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 50110  1  0  0  0  0
 59111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021151

> <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([H])=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]

> <INCHI_IDENTIFIER>
InChI=1S/C44H52N2O12S/c1-22-12-10-8-9-11-13-34(51)46-37-41(55)30-19-27(6)40(54)36(35(30)42(56)43(37)59-21-31(44(57)58)45-28(7)47)39(53)26(5)18-25(4)38(52)24(3)15-17-29(48)16-14-23(2)33(50)20-32(22)49/h8-15,17-19,22,24-25,29,31-32,38,48-49,52,54H,16,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/b9-8-,12-10-,13-11-,17-15-,23-14-,26-18-/t22-,24-,25-,29-,31+,32-,38-/m0/s1

> <INCHI_KEY>
VEDOKYSBCNXSGP-KACKGCCWSA-N

> <FORMULA>
C44H52N2O12S

> <MOLECULAR_WEIGHT>
832.96

> <EXACT_MASS>
832.324096296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
85.76349839749591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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-hexamethyl-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>
3.44

> <JCHEM_LOGP>
3.6699920619999995

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.464486196165786

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.865076791861557

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7505067041381525

> <JCHEM_POLAR_SURFACE_AREA>
244.69999999999996

> <JCHEM_REFRACTIVITY>
232.61810000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-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-hexamethyl-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

111113  0  0  0  0  0  0  0  0999 V2000
    4.8348   -0.3931    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -0.9327    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -1.9482    2.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.3232    1.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -0.8531    1.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0456   -0.8189    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -1.7578   -0.6425 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -1.0543   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -1.6296   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -3.0739   -2.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -4.0202   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -4.6158   -1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -4.3731    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -4.8830    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -5.8399   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -5.6626   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -4.5701   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -4.3250   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -5.1839   -1.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4647   -5.7985   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -4.4436    0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9651   -4.3984    1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -3.0366   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -2.3754    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -2.8170    2.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -1.3569    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -1.5326    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -0.2641    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    0.5367    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    1.4739    1.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0822    1.1788    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    2.8923    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    3.7895    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    3.8124    2.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0335    4.9807    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    3.8432    2.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4557    4.7568    2.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    4.2849    0.6499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8276    4.1537    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    3.2967   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    3.3570   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    3.2057   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    3.5518   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020    4.5716   -3.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    2.7491   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    3.5456   -2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    4.9260   -2.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    2.9806   -2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    3.7836   -3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    1.6378   -2.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.8213   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    1.3681   -2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.4097   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    0.6069   -1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.6308   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -0.8518   -2.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.0916    3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    0.7946    3.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.3400    3.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -0.3699    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -1.0547    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.6264    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    0.5346    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -1.9212    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.2682    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    0.2543    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -3.6621   -3.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -4.1965    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -4.5048    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -6.9097   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -6.4416   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -3.8661   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -3.3607   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -6.0242   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -5.0731   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -6.2665   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -6.6456   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -5.0185    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -3.7441    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -2.3729   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -3.1461   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -0.6073    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5545   -2.2097    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -1.9302    3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    0.0886    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.0532   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    1.1569   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.2838    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    1.9897    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    3.1558    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    4.5137    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    2.9133    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427    5.9513    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    4.7828    4.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    4.9966    3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    2.8766    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    4.3091    3.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    5.3316    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    4.5297    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    3.0697    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    4.7459   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    2.4476    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    2.3073   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    4.0832   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    2.9926   -3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    5.5811   -2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    4.6992   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245    3.2484   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336    4.0725   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    1.1229   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.1316    4.6571 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
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 26 27  1  0
 26 28  2  0
 28 29  1  0
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 30 31  1  0
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 33 34  1  0
 34 35  1  0
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 51 55  1  0
 55 56  2  0
  5 57  1  0
 57 58  2  0
 57 59  1  0
 53  8  1  0
 55  9  1  0
 52 45  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  4 63  1  0
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 35 93  1  0
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 38 98  1  6
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 39100  1  0
 39101  1  0
 40102  1  0
 42103  1  0
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 49107  1  0
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 49109  1  0
 50110  1  0
 59111  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       4.835  -0.393   1.366  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.513  -0.933   1.811  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.532  -1.948   2.524  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.294  -0.323   1.443  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.042  -0.853   1.861  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.046  -0.819   0.830  0.00  0.00           C+0
HETATM    7  S   UNK     0       0.234  -1.758  -0.643  0.00  0.00           S+0
HETATM    8  C   UNK     0       1.671  -1.054  -1.654  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.838  -1.630  -1.889  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.069  -3.074  -2.040  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.484  -4.020  -1.064  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.612  -4.616  -1.345  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.803  -4.373   0.172  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.582  -4.883   0.214  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.988  -5.840  -0.668  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.581  -5.663  -1.916  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.235  -4.570  -2.370  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.461  -4.325  -1.948  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.284  -5.184  -1.126  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.465  -5.798  -1.855  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.846  -4.444   0.045  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.965  -4.398   1.147  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.319  -3.037  -0.200  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.715  -2.375   1.068  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.072  -2.817   2.099  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.686  -1.357   1.261  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.746  -1.533   2.352  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.689  -0.264   0.525  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.500   0.537   0.169  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.226   1.474   1.356  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.082   1.179   2.433  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.460   2.892   0.991  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.481   3.789   1.107  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.615   3.812   2.277  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.034   4.981   3.201  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.158   3.843   2.029  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.456   4.757   2.915  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.291   4.285   0.650  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.828   4.154   0.687  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.285   3.297  -0.285  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.177   3.357  -1.603  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.499   3.206  -2.359  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.055   3.552  -2.319  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.002   4.572  -3.136  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.307   2.749  -2.238  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.430   3.546  -2.532  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.377   4.926  -2.633  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.668   2.981  -2.727  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.864   3.784  -3.035  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.744   1.638  -2.623  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.644   0.821  -2.328  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.387   1.368  -2.119  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.374   0.410  -1.770  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.101   0.607  -1.519  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.878  -0.631  -2.222  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.163  -0.852  -2.463  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.594  -0.092   3.080  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.326   0.795   3.590  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.635  -0.340   3.681  0.00  0.00           O+0
HETATM   60  H   UNK     0       5.518  -0.370   2.243  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.283  -1.055   0.595  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.715   0.626   0.934  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.339   0.535   0.867  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.196  -1.921   2.237  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.979  -1.268   1.313  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.316   0.254   0.677  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.943  -3.662  -3.004  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.372  -4.197   1.126  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.990  -4.505   1.075  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.796  -6.910  -0.351  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.931  -6.442  -2.635  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.155  -3.866  -3.131  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.897  -3.361  -2.264  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.650  -6.024  -0.721  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.985  -5.073  -2.489  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.120  -6.266  -1.093  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.145  -6.646  -2.513  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.730  -5.019   0.456  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.267  -3.744   0.928  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.623  -2.373  -0.695  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.223  -3.146  -0.876  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.235  -0.607   2.613  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.555  -2.210   1.957  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.265  -1.930   3.269  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.664   0.089   0.144  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.612  -0.053  -0.028  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.741   1.157  -0.741  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.208   1.284   1.715  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.478   1.990   2.821  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.457   3.156   0.627  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.338   4.514   0.314  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.800   2.913   2.948  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.743   5.951   2.757  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.581   4.783   4.178  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.135   4.997   3.332  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.353   2.877   2.242  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.769   4.309   3.733  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.028   5.332   0.445  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.236   4.530   1.622  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.052   3.070   0.633  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.283   4.746  -0.125  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.826   2.448   0.139  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.996   2.307  -1.937  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.136   4.083  -2.251  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.347   2.993  -3.422  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.686   5.581  -2.509  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.617   4.699  -3.619  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.625   3.248  -3.613  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.334   4.072  -2.068  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.703   1.123  -2.772  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.761  -0.132   4.657  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   63                                                  
CONECT    5    4    6   57   64                                             
CONECT    6    5    7   65   66                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   53                                                  
CONECT    9    8   10   55                                                  
CONECT   10    9   11   67                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   68                                                  
CONECT   14   13   15   69                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   17   71                                                  
CONECT   17   16   18   72                                                  
CONECT   18   17   19   73                                                  
CONECT   19   18   20   21   74                                             
CONECT   20   19   75   76   77                                             
CONECT   21   19   22   23   78                                             
CONECT   22   21   79                                                       
CONECT   23   21   24   80   81                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26   82   83   84                                             
CONECT   28   26   29   85                                                  
CONECT   29   28   30   86   87                                             
CONECT   30   29   31   32   88                                             
CONECT   31   30   89                                                       
CONECT   32   30   33   90                                                  
CONECT   33   32   34   91                                                  
CONECT   34   33   35   36   92                                             
CONECT   35   34   93   94   95                                             
CONECT   36   34   37   38   96                                             
CONECT   37   36   97                                                       
CONECT   38   36   39   40   98                                             
CONECT   39   38   99  100  101                                             
CONECT   40   38   41  102                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  103  104  105                                             
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   52                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  106                                                       
CONECT   48   46   49   50                                                  
CONECT   49   48  107  108  109                                             
CONECT   50   48   51  110                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   45                                                  
CONECT   53   52   54    8                                                  
CONECT   54   53                                                            
CONECT   55   51   56    9                                                  
CONECT   56   55                                                            
CONECT   57    5   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57  111                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67   10                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   47                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   59                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  226    0
END

RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
    4.8348   -0.3931    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
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-hexamethyl-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
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-hexamethyl-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
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-hexamethyl-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

C₄₄H₅₂N₂O₁₂S

Average Mass

832.9600 Da

Monoisotopic Mass

832.32410 Da

IUPAC Name

(2S)-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-hexamethyl-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(=O)NC2=C(SCC(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/C44H52N2O12S/c1-22-12-10-8-9-11-13-34(51)46-37-41(55)30-19-27(6)40(54)36(35(30)42(56)43(37)59-21-31(44(57)58)45-28(7)47)39(53)26(5)18-25(4)38(52)24(3)15-17-29(48)16-14-23(2)33(50)20-32(22)49/h8-15,17-19,22,24-25,29,31-32,38,48-49,52,54H,16,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/b9-8-,12-10-,13-11-,17-15-,23-14-,26-18-/t22-,24-,25-,29-,31?,32-,38-/m0/s1

InChI Key

VEDOKYSBCNXSGP-KACKGCCWSA-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	3457001
Streptomyces diastochromogenes subsp. variabilicolor n. subsp.	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	3.44	ALOGPS
logP	3.67	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.87	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	232.62 m³·mol⁻¹	ChemAxon
Polarizability	85.76 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

NPA019608

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 Diastovaricin II (NP0021151)

MOL for NP0021151 (Diastovaricin II)

3D MOL for NP0021151 (Diastovaricin II)

3D SDF for NP0021151 (Diastovaricin II)

3D-SDF for NP0021151 (Diastovaricin II)

PDB for NP0021151 (Diastovaricin II)

3D PDB for NP0021151 (Diastovaricin II)

SMILES for NP0021151 (Diastovaricin II)

INCHI for NP0021151 (Diastovaricin II)

Structure for NP0021151 (Diastovaricin II)

3D Structure for NP0021151 (Diastovaricin II)