NP-MRD: Showing NP-Card for Sansanmycin J (NP0012978)

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Record Information

Version

2.0

Created at

2021-01-05 22:29:35 UTC

Updated at

2021-07-15 17:13:14 UTC

NP-MRD ID

NP0012978

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sansanmycin J

Provided By

NPAtlas

Description

Sansanmycin J is found in Streptomyces sp. SS. Based on a literature review very few articles have been published on (2S)-2-({[(1S)-1-{[(1S,2S)-2-{1-[(3S)-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}-1-({[(2Z,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}amino)-3-(4-hydroxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122013D          

108112  0  0  0  0            999 V2000
    2.4500   -3.0588    2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -4.3403    1.4306 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -3.9373   -0.0808 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1657   -3.1567   -1.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7232   -1.8147   -1.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8668   -1.6863   -0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -1.1953   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.8631   -1.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -1.1004    0.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.6240   -0.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9610    0.4224    0.8463 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3222    0.9754    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3842    0.3959    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6747    0.8735    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9068    1.9076    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2077    2.3945   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.5036   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5702    2.0121   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253   -1.7624   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380   -2.9042    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680   -1.5601   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -0.7983   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.0684    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.8783   -1.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    0.0240   -0.9158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4422   -0.7013    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -1.1566    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -0.9743    0.3296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -1.7082    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -2.0016    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -2.7279    2.8320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5943   -2.4228    2.5542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7858   -1.0785    2.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -2.5139    1.0491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2980   -3.8191    0.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007   -4.9635    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917   -6.2242    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843   -6.2951   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -7.4300   -0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -5.1319   -1.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226   -3.9198   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -2.9155   -1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -1.6307    0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.3316   -2.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6603    0.9507   -3.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    1.4079   -1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.1430   -2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    2.6162   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    2.8611   -1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    3.7000   -0.7561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4131    3.5280   -0.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9002    4.7805    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    4.7472    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    5.9671    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467    6.0253    2.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    7.1738    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    7.1940    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    5.9742   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    5.9020   -1.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5160    5.0028   -1.2225 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.5018   -2.9439    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -3.3762    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -2.1036    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -4.9636   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -3.5896    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.2463   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -3.8219   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -1.4729   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -1.9241    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204   -1.4107    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -0.1610   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425    1.2670    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.0071    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2062   -0.4250    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5080    0.3957    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119    3.1404    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0237    3.3230   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7067    2.4513   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2812   -1.9989   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -1.6308   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.9066   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.6935   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -2.0245    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -2.3645    3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -3.7927    2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2754   -3.0657    3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7858   -0.4794    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733   -2.0565    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217   -4.8903    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7587   -7.1230    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -5.2189   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -0.5489   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    1.5488   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.1367   -3.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    1.6193   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    1.8723   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    1.0909   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.1565   -2.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    3.7638    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    3.4108   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5612    2.6895    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0755    3.8282    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    6.0262    3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    8.1243    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    8.1346   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    5.5089   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    6.8574   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    5.4794   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 34 43  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 59 60  1  0  0  0  0
 18 12  1  0  0  0  0
 43 30  1  0  0  0  0
 60 50  1  0  0  0  0
 41 35  1  0  0  0  0
 58 52  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
  3 64  1  0  0  0  0
  3 65  1  0  0  0  0
  4 66  1  0  0  0  0
  4 67  1  0  0  0  0
  5 68  1  6  0  0  0
  6 69  1  0  0  0  0
  9 70  1  0  0  0  0
 10 71  1  6  0  0  0
 11 72  1  0  0  0  0
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 13 74  1  0  0  0  0
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 21 79  1  0  0  0  0
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 40 91  1  0  0  0  0
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 45 93  1  0  0  0  0
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 47 96  1  0  0  0  0
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 50 99  1  1  0  0  0
 51100  1  0  0  0  0
 51101  1  0  0  0  0
 53102  1  0  0  0  0
 55103  1  0  0  0  0
 56104  1  0  0  0  0
 57105  1  0  0  0  0
 59106  1  0  0  0  0
 59107  1  0  0  0  0
 60108  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    2.4500   -3.0588    2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -4.3403    1.4306 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -3.9373   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -3.1567   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -1.8147   -1.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8668   -1.6863   -0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -1.1953   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.8631   -1.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -1.1004    0.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.6240   -0.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9610    0.4224    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3222    0.9754    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3842    0.3959    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6747    0.8735    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9068    1.9076    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2077    2.3945   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.5036   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5702    2.0121   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253   -1.7624   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380   -2.9042    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680   -1.5601   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -0.7983   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.0684    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.8783   -1.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    0.0240   -0.9158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4422   -0.7013    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -1.1566    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -0.9743    0.3296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -1.7082    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -2.0016    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -2.7279    2.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012122013D          

108112  0  0  0  0            999 V2000
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 18 12  1  0  0  0  0
 43 30  1  0  0  0  0
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 58 52  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
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  3 64  1  0  0  0  0
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 60108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012978

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(\[H])=C1/O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])C1([H])[H])[C@@]([H])(N(C(=O)[C@@]1([H])N([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H48N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)9-6-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-12-10-31(51)44-39(47)58)45-33(52)27(11-13-60-3)42-38(57)43-29(37(55)56)14-21-4-7-24(48)8-5-21/h4-10,12,15,19-20,27-30,32,36,40,48-50H,11,13-14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b26-19-/t20-,27-,28-,29-,30+,32-,36+/m0/s1

> <INCHI_KEY>
WYJXDKVIFSVYLG-VVPUSWRQSA-N

> <FORMULA>
C39H48N8O12S

> <MOLECULAR_WEIGHT>
852.92

> <EXACT_MASS>
852.311240192

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
86.86195806689582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(1S)-1-{[(1S,2S)-1-({[(2Z,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-[1-(6-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-N-methylformamido]propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-3.40099254428225

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.055109789251391

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.24821347539602

> <JCHEM_PKA_STRONGEST_BASIC>
7.51738773766952

> <JCHEM_POLAR_SURFACE_AREA>
288.3

> <JCHEM_REFRACTIVITY>
215.52620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(1S)-1-{[(1S,2S)-1-({[(2Z,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-[1-(6-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-N-methylformamido]propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    2.4500   -3.0588    2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -4.3403    1.4306 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -3.9373   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -3.1567   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -1.8147   -1.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8668   -1.6863   -0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -1.1953   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.8631   -1.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -1.1004    0.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.6240   -0.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9610    0.4224    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3222    0.9754    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3842    0.3959    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6747    0.8735    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9068    1.9076    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2077    2.3945   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.5036   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5702    2.0121   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253   -1.7624   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380   -2.9042    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680   -1.5601   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -0.7983   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.0684    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.8783   -1.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    0.0240   -0.9158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4422   -0.7013    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -1.1566    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -0.9743    0.3296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -1.7082    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -2.0016    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -2.7279    2.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943   -2.4228    2.5542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7858   -1.0785    2.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -2.5139    1.0491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2980   -3.8191    0.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007   -4.9635    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917   -6.2242    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843   -6.2951   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -7.4300   -0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -5.1319   -1.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226   -3.9198   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -2.9155   -1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -1.6307    0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.3316   -2.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6603    0.9507   -3.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    1.4079   -1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.1430   -2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    2.6162   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    2.8611   -1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    3.7000   -0.7561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4131    3.5280   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002    4.7805    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    4.7472    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    5.9671    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467    6.0253    2.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    7.1738    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    7.1940    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    5.9742   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    5.9020   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    5.0028   -1.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -2.9439    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -3.3762    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -2.1036    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -4.9636   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -3.5896    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.2463   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -3.8219   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -1.4729   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -1.9241    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204   -1.4107    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -0.1610   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425    1.2670    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.0071    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2062   -0.4250    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5080    0.3957    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119    3.1404    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0237    3.3230   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7067    2.4513   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2812   -1.9989   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -1.6308   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.9066   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.6935   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -2.0245    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -2.3645    3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -3.7927    2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2754   -3.0657    3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7858   -0.4794    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733   -2.0565    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217   -4.8903    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7587   -7.1230    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -5.2189   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -0.5489   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    1.5488   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.1367   -3.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    1.6193   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    1.8723   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    1.0909   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.1565   -2.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    3.7638    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    3.4108   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5612    2.6895    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0755    3.8282    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    6.0262    3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    8.1243    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    8.1346   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    5.5089   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    6.8574   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    5.4794   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 34 43  1  0
 25 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 18 12  1  0
 43 30  1  0
 60 50  1  0
 41 35  1  0
 58 52  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  6
  6 69  1  0
  9 70  1  0
 10 71  1  6
 11 72  1  0
 11 73  1  0
 13 74  1  0
 14 75  1  0
 16 76  1  0
 17 77  1  0
 18 78  1  0
 21 79  1  0
 24 80  1  0
 25 81  1  1
 28 82  1  0
 29 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  1
 33 87  1  0
 34 88  1  6
 36 89  1  0
 37 90  1  0
 40 91  1  0
 44 92  1  6
 45 93  1  0
 45 94  1  0
 45 95  1  0
 47 96  1  0
 47 97  1  0
 47 98  1  0
 50 99  1  1
 51100  1  0
 51101  1  0
 53102  1  0
 55103  1  0
 56104  1  0
 57105  1  0
 59106  1  0
 59107  1  0
 60108  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.450  -3.059   2.681  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.373  -4.340   1.431  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.551  -3.937  -0.081  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.166  -3.157  -1.138  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.723  -1.815  -1.021  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.867  -1.686  -0.180  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.148  -1.195  -0.653  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.211  -0.863  -1.846  0.00  0.00           O+0
HETATM    9  N   UNK     0       6.255  -1.100   0.190  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.571  -0.624  -0.151  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.961   0.422   0.846  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.322   0.975   0.590  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.384   0.396   1.257  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.675   0.874   1.054  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.907   1.908   0.204  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.208   2.394  -0.006  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.857   2.504  -0.477  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.570   2.012  -0.261  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.525  -1.762  -0.203  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.138  -2.904   0.066  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.868  -1.560  -0.558  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.668  -0.798  -0.634  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.008   0.068   0.192  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.412  -0.878  -1.190  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.729   0.024  -0.916  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.442  -0.701   0.163  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.666  -1.157   1.102  0.00  0.00           O+0
HETATM   28  N   UNK     0      -2.787  -0.974   0.330  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.206  -1.708   1.516  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.478  -2.002   1.711  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.119  -2.728   2.832  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.594  -2.423   2.554  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.786  -1.079   2.878  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.605  -2.514   1.049  0.00  0.00           C+0
HETATM   35  N   UNK     0      -6.298  -3.819   0.561  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.701  -4.963   1.106  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.392  -6.224   0.642  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.584  -6.295  -0.501  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.298  -7.430  -0.925  0.00  0.00           O+0
HETATM   40  N   UNK     0      -5.191  -5.132  -1.034  0.00  0.00           N+0
HETATM   41  C   UNK     0      -5.523  -3.920  -0.539  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.067  -2.916  -1.163  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.483  -1.631   0.788  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.517   0.332  -2.104  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.660   0.951  -3.217  0.00  0.00           C+0
HETATM   46  N   UNK     0      -2.513   1.408  -1.802  0.00  0.00           N+0
HETATM   47  C   UNK     0      -3.861   1.143  -2.246  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.141   2.616  -1.256  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.865   2.861  -1.155  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.965   3.700  -0.756  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.413   3.528  -0.562  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.900   4.781   0.131  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.727   4.747   1.229  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.115   5.967   1.797  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.947   6.025   2.909  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.675   7.174   1.264  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.831   7.194   0.141  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.475   5.974  -0.385  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.594   5.902  -1.570  0.00  0.00           C+0
HETATM   60  N   UNK     0      -2.516   5.003  -1.222  0.00  0.00           N+0
HETATM   61  H   UNK     0       3.502  -2.944   3.013  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.762  -3.376   3.511  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.026  -2.104   2.302  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.299  -4.964  -0.567  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.467  -3.590   0.125  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.475  -3.246  -2.054  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.041  -3.822  -1.539  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.015  -1.473  -2.062  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.854  -1.924   0.811  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.120  -1.411   1.192  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.500  -0.161  -1.162  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.242   1.267   0.865  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.913   0.007   1.903  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.206  -0.425   1.934  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.508   0.396   1.598  0.00  0.00           H+0
HETATM   76  H   UNK     0      13.512   3.140   0.625  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.024   3.323  -1.154  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.707   2.451  -0.778  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.281  -1.999  -1.357  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.191  -1.631  -1.879  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.246   0.907  -0.460  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.493  -0.694  -0.351  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.502  -2.025   2.265  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.817  -2.365   3.826  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.899  -3.793   2.664  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.275  -3.066   3.083  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.786  -0.479   2.083  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.473  -2.057   0.560  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.322  -4.890   1.987  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.759  -7.123   1.143  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.577  -5.219  -1.902  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.014  -0.549  -2.539  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.335   1.549  -3.859  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.270   0.137  -3.895  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.120   1.619  -2.839  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.203   1.872  -3.017  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.567   1.091  -1.429  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.895   0.157  -2.830  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.584   3.764   0.382  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.025   3.411  -1.460  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.561   2.689   0.187  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.075   3.828   1.658  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.575   6.026   3.849  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.954   8.124   1.682  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.495   8.135  -0.263  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.219   5.509  -2.403  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.151   6.857  -1.870  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.846   5.479  -0.620  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   64   65                                             
CONECT    4    3    5   66   67                                             
CONECT    5    4    6   22   68                                             
CONECT    6    5    7   69                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   70                                                  
CONECT   10    9   11   19   71                                             
CONECT   11   10   12   72   73                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14   74                                                  
CONECT   14   13   15   75                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   76                                                       
CONECT   17   15   18   77                                                  
CONECT   18   17   12   78                                                  
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   79                                                       
CONECT   22    5   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   80                                                  
CONECT   25   24   26   44   81                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   82                                                  
CONECT   29   28   30   83                                                  
CONECT   30   29   31   43                                                  
CONECT   31   30   32   84   85                                             
CONECT   32   31   33   34   86                                             
CONECT   33   32   87                                                       
CONECT   34   32   35   43   88                                             
CONECT   35   34   36   41                                                  
CONECT   36   35   37   89                                                  
CONECT   37   36   38   90                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   91                                                  
CONECT   41   40   42   35                                                  
CONECT   42   41                                                            
CONECT   43   34   30                                                       
CONECT   44   25   45   46   92                                             
CONECT   45   44   93   94   95                                             
CONECT   46   44   47   48                                                  
CONECT   47   46   96   97   98                                             
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   60   99                                             
CONECT   51   50   52  100  101                                             
CONECT   52   51   53   58                                                  
CONECT   53   52   54  102                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54  103                                                       
CONECT   56   54   57  104                                                  
CONECT   57   56   58  105                                                  
CONECT   58   57   59   52                                                  
CONECT   59   58   60  106  107                                             
CONECT   60   59   50  108                                                  
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   21                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   40                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   47                                                            
CONECT   97   47                                                            
CONECT   98   47                                                            
CONECT   99   50                                                            
CONECT  100   51                                                            
CONECT  101   51                                                            
CONECT  102   53                                                            
CONECT  103   55                                                            
CONECT  104   56                                                            
CONECT  105   57                                                            
CONECT  106   59                                                            
CONECT  107   59                                                            
CONECT  108   60                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  224    0
END

RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    2.4500   -3.0588    2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -4.3403    1.4306 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -3.9373   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -3.1567   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -1.8147   -1.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8668   -1.6863   -0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -1.1953   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.8631   -1.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -1.1004    0.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.6240   -0.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9610    0.4224    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3222    0.9754    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3842    0.3959    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6747    0.8735    1.0541 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
(2S)-2-({[(1S)-1-{[(1S,2S)-2-{1-[(3S)-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}-1-({[(2Z,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}amino)-3-(4-hydroxyphenyl)propanoate	Generator
(2S)-2-({[(1S)-1-{[(1S,2S)-2-{1-[(3S)-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}-1-({[(2Z,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}amino)-3-(4-hydroxyphenyl)propanoate	Generator
(2S)-2-({[(1S)-1-{[(1S,2S)-2-{1-[(3S)-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}-1-({[(2Z,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}amino)-3-(4-hydroxyphenyl)propanoic acid	Generator

Chemical Formula

C₃₉H₄₈N₈O₁₂S

Average Mass

852.9200 Da

Monoisotopic Mass

852.31124 Da

IUPAC Name

(2S)-2-({[(1S)-1-{[(1S,2S)-1-({[(2Z,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-[1-(6-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-N-methylformamido]propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-({[(1S)-1-{[(1S,2S)-1-({[(2Z,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-[1-(6-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-N-methylformamido]propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CSCC[C@H](NC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)C(=O)N[C@@H]([C@H](C)N(C)C(=O)[C@@H]1CC2=C(CN1)C=CC(O)=C2)C(=O)N\C=C1\C[C@@H](O)[C@@H](O1)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C39H48N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)9-6-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-12-10-31(51)44-39(47)58)45-33(52)27(11-13-60-3)42-38(57)43-29(37(55)56)14-21-4-7-24(48)8-5-21/h4-10,12,15,19-20,27-30,32,36,40,48-50H,11,13-14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b26-19-/t20-,27-,28-,29-,30+,32-,36+/m0/s1

InChI Key

WYJXDKVIFSVYLG-VVPUSWRQSA-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 sp. SS	NPAtlas	24964393

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.46	ALOGPS
logP	-3.4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	7.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	288.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	215.53 m³·mol⁻¹	ChemAxon
Polarizability	86.86 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018442

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588228

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sansanmycin J (NP0012978)

MOL for NP0012978 (Sansanmycin J)

3D MOL for NP0012978 (Sansanmycin J)

3D SDF for NP0012978 (Sansanmycin J)

3D-SDF for NP0012978 (Sansanmycin J)

PDB for NP0012978 (Sansanmycin J)

3D PDB for NP0012978 (Sansanmycin J)

SMILES for NP0012978 (Sansanmycin J)

INCHI for NP0012978 (Sansanmycin J)

Structure for NP0012978 (Sansanmycin J)

3D Structure for NP0012978 (Sansanmycin J)