NP-MRD: Showing NP-Card for Lucensimycin D (NP0008174)

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Record Information

Version

2.0

Created at

2020-12-09 05:49:47 UTC

Updated at

2021-07-15 16:59:38 UTC

NP-MRD ID

NP0008174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lucensimycin D

Provided By

NPAtlas

Description

Lucensimycin D is found in Streptomyces. Based on a literature review very few articles have been published on lucensimycin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119543D          

 89 92  0  0  0  0            999 V2000
    7.4153   -3.0737    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020   -2.9552   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1501   -2.2918   -1.7564 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8358   -0.8182   -1.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6442   -0.4980   -3.1740 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.2313   -3.4369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6283    1.9502   -2.3302 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4176    1.8813   -1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    1.7049   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    1.8009    1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    1.4046   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
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    0.5229   -0.2435    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9438   -3.1445    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -2.1072   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -2.6466   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -4.9633   -4.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -6.1460   -3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -4.8774   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -4.4377    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388   -4.7410    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -5.9160    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -5.6220   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014   -2.5707    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -4.1181    2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -2.4305    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -0.9850    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    1.2822    2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.0236    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    1.8862    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    2.8552    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    2.2576   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    3.9878   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    5.7209   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    4.0987    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    6.0849    3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    7.4166    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    8.3230    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   11.6397    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -3.9394   -2.3998 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 11  1  1
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
  5 46  1  0
 46 47  2  0
 46 48  1  0
 14  9  1  0
 34 18  1  0
 36 13  1  0
 31 20  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 21 64  1  0
 22 65  1  6
 25 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  1
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  1
 32 76  1  0
 33 77  1  0
 34 78  1  6
 35 79  1  0
 35 80  1  0
 36 81  1  6
 37 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 45 88  1  0
 48 89  1  0
M  END


  Mrv1652307012119543D          

 89 92  0  0  0  0            999 V2000
    7.4153   -3.0737    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020   -2.9552   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -3.3831   -2.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238   -2.3861   -0.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -2.2918   -1.7564 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8358   -0.8182   -1.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6442   -0.4980   -3.1740 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.2313   -3.4369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6283    1.9502   -2.3302 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4176    1.8813   -1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    1.7049   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    1.8009    1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    1.4046   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3141    1.4560   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    1.1274   -2.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    0.0342   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -0.8645   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4647   -0.7984    2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -1.4108    0.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9332   -3.3786   -0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7302   -4.2537   -1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -4.1400   -2.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -5.0767   -4.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -3.2420   -2.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -4.0434    0.6102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3440   -5.1284    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.9689    1.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1423   -3.5884    2.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -1.9337    1.7915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3222   -0.7740    2.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305    0.4968    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    0.8444    1.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2926    2.0944    1.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7571    2.4376    0.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3106    3.7858   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    4.8112    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    4.9470    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    6.0953    2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    7.2965    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    8.3641    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    9.6165    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    9.6727    0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   10.7136    2.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -2.9977   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -3.5333   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -3.0653   -2.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1064   -2.1995    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480   -3.9652   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -3.1443    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -2.0195    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -2.7038   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -0.4932   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655   -0.2458   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7495    1.3273   -4.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    3.0556   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -1.8569    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.5383    3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -0.2435    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -0.9555   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -3.1445    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -2.1072   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -2.6466   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -4.9633   -4.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -6.1460   -3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -4.8774   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3136   -5.6220   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9607   -4.1181    2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -2.4305    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -0.9850    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7255    1.0236    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    1.8862    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    2.8552    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    2.2576   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    3.9878   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    5.7209   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    4.0987    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    6.0849    3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    7.4166    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    8.3230    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3554   -3.9394   -2.3998 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  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 11  1  1  0  0  0
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 16 17  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 14  9  1  0  0  0  0
 34 18  1  0  0  0  0
 36 13  1  0  0  0  0
 31 20  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 58  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  6  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  6  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 27 69  1  1  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  6  0  0  0
 30 74  1  0  0  0  0
 31 75  1  1  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  6  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 81  1  6  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 39 84  1  0  0  0  0
 40 85  1  0  0  0  0
 41 86  1  0  0  0  0
 42 87  1  0  0  0  0
 45 88  1  0  0  0  0
 48 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])[C@]1([H])C([H])([H])[C@]2([H])C([H])=C([H])[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@]2(C(=O)[C@]11C(=O)O[C@]([H])(C1=O)C([H])([H])SC([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H41NO12S/c1-17-25(46-19(3)37)14-23-22(28(17)40)12-11-20-13-21(9-7-5-6-8-10-27(38)39)34(31(44)33(20,23)4)29(41)26(47-32(34)45)16-48-15-24(30(42)43)35-18(2)36/h5-12,17,20-26,28,40H,13-16H2,1-4H3,(H,35,36)(H,38,39)(H,42,43)/b6-5-,9-7-,10-8+/t17-,20-,21+,22+,23-,24+,25+,26-,28+,33-,34-/m0/s1

> <INCHI_KEY>
PTLQDKFYOYMVQN-PZQRPVLWSA-N

> <FORMULA>
C34H41NO12S

> <MOLECULAR_WEIGHT>
687.76

> <EXACT_MASS>
687.234946938

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.12842765788905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z,6Z)-7-[(2'S,3R,4'aS,4'bS,5R,6'R,7'R,8'S,8'aR,10'aR)-6'-(acetyloxy)-5-({[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.1131712366666653

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.58859781604423

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2100775068083625

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9963904349493293

> <JCHEM_POLAR_SURFACE_AREA>
210.66999999999996

> <JCHEM_REFRACTIVITY>
175.3866000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6Z)-7-[(2'S,3R,4'aS,4'bS,5R,6'R,7'R,8'S,8'aR,10'aR)-6'-(acetyloxy)-5-({[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
    7.4153   -3.0737    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020   -2.9552   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -3.3831   -2.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238   -2.3861   -0.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -2.2918   -1.7564 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8358   -0.8182   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -0.4980   -3.1740 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.2313   -3.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    1.9502   -2.3302 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4176    1.8813   -1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    1.7049   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    1.8009    1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    1.4046   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3141    1.4560   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    1.1274   -2.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    0.0342   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -0.8645   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.3457    0.8895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4647   -0.7984    2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -1.4108    0.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7001   -2.5089   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -3.3786   -0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7302   -4.2537   -1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -4.1400   -2.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -5.0767   -4.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -3.2420   -2.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -4.0434    0.6102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3440   -5.1284    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.9689    1.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1423   -3.5884    2.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -1.9337    1.7915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3222   -0.7740    2.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305    0.4968    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    0.8444    1.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2926    2.0944    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    2.4376    0.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3106    3.7858   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    4.8112    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    4.9470    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    6.0953    2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    7.2965    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    8.3641    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    9.6165    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    9.6727    0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   10.7136    2.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -2.9977   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -3.5333   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -3.0653   -2.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1064   -2.1995    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480   -3.9652   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -3.1443    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -2.0195    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -2.7038   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -0.4932   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655   -0.2458   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    1.7436   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    1.3273   -4.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    3.0556   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -1.8569    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.5383    3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -0.2435    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -0.9555   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -3.1445    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -2.1072   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -2.6466   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -4.9633   -4.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -6.1460   -3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -4.8774   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -4.4377    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388   -4.7410    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -5.9160    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -5.6220   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014   -2.5707    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -4.1181    2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -2.4305    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -0.9850    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    1.2822    2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.0236    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    1.8862    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    2.8552    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    2.2576   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    3.9878   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    5.7209   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    4.0987    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    6.0849    3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    7.4166    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    8.3230    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   11.6397    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -3.9394   -2.3998 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 11  1  1
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
  5 46  1  0
 46 47  2  0
 46 48  1  0
 14  9  1  0
 34 18  1  0
 36 13  1  0
 31 20  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 21 64  1  0
 22 65  1  6
 25 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  1
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  1
 32 76  1  0
 33 77  1  0
 34 78  1  6
 35 79  1  0
 35 80  1  0
 36 81  1  6
 37 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 45 88  1  0
 48 89  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       7.415  -3.074   0.190  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.402  -2.955  -0.865  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.682  -3.383  -2.016  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.124  -2.386  -0.666  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.150  -2.292  -1.756  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.836  -0.818  -1.883  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.644  -0.498  -3.174  0.00  0.00           S+0
HETATM    8  C   UNK     0       2.307   1.231  -3.437  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.628   1.950  -2.330  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.418   1.881  -1.160  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.603   1.705  -0.048  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.042   1.801   1.123  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.222   1.405  -0.439  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.314   1.456  -1.926  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.592   1.127  -2.684  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.207   0.034  -0.087  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.369  -0.865  -0.681  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.238  -0.346   0.890  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.465  -0.798   2.140  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.187  -1.411   0.497  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.700  -2.509  -0.369  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.933  -3.379  -0.672  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.730  -4.254  -1.732  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.509  -4.140  -2.876  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.302  -5.077  -4.029  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.402  -3.242  -2.956  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.324  -4.043   0.610  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.344  -5.128   0.435  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.872  -2.969   1.542  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.142  -3.588   2.761  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.803  -1.934   1.792  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.322  -0.774   2.541  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.030   0.497   2.297  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.134   0.844   1.217  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.293   2.094   1.422  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.757   2.438   0.078  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.311   3.786  -0.199  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.012   4.811   0.495  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.033   4.947   1.916  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.393   6.095   2.533  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.790   7.297   1.854  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.123   8.364   2.602  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.536   9.617   1.986  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.572   9.673   0.716  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.879  10.714   2.736  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.919  -2.998  -1.348  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.817  -3.533  -0.229  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.857  -3.065  -2.232  0.00  0.00           O+0
HETATM   49  H   UNK     0       8.106  -2.200   0.192  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.048  -3.965  -0.008  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.993  -3.144   1.211  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.851  -2.019   0.270  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.576  -2.704  -2.697  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.480  -0.493  -0.866  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.766  -0.246  -2.071  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.291   1.744  -3.619  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.750   1.327  -4.400  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.554   3.056  -2.567  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.161  -1.857   2.033  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.968  -0.538   3.072  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.523  -0.244   2.179  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.075  -0.956  -0.045  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.944  -3.144   0.090  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.424  -2.107  -1.369  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.759  -2.647  -0.910  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.141  -4.963  -4.738  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.360  -6.146  -3.673  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.365  -4.877  -4.571  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.399  -4.438   1.079  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.339  -4.741   0.705  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.112  -5.916   1.208  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.314  -5.622  -0.550  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.801  -2.571   1.140  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.961  -4.118   2.724  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.054  -2.430   2.449  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.009  -0.985   3.371  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.472   1.282   2.917  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.725   1.024   0.288  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.539   1.886   2.205  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.983   2.855   1.767  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.675   2.258  -0.626  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.231   3.988  -1.333  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.318   5.721  -0.068  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.240   4.099   2.541  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.372   6.085   3.628  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.845   7.417   0.788  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.093   8.323   3.685  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.643  11.640   2.390  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.355  -3.939  -2.400  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   52                                                  
CONECT    5    4    6   46   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   56   57                                             
CONECT    9    8   10   14   58                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16   36                                             
CONECT   14   13   15    9                                                  
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   34                                             
CONECT   19   18   59   60   61                                             
CONECT   20   18   21   31   62                                             
CONECT   21   20   22   63   64                                             
CONECT   22   21   23   27   65                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   66   67   68                                             
CONECT   26   24                                                            
CONECT   27   22   28   29   69                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   30   31   73                                             
CONECT   30   29   74                                                       
CONECT   31   29   32   20   75                                             
CONECT   32   31   33   76                                                  
CONECT   33   32   34   77                                                  
CONECT   34   33   35   18   78                                             
CONECT   35   34   36   79   80                                             
CONECT   36   35   37   13   81                                             
CONECT   37   36   38   82                                                  
CONECT   38   37   39   83                                                  
CONECT   39   38   40   84                                                  
CONECT   40   39   41   85                                                  
CONECT   41   40   42   86                                                  
CONECT   42   41   43   87                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   88                                                       
CONECT   46    5   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   89                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   45                                                            
CONECT   89   48                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  184    0
END

RDKit          3D

89 92  0  0  0  0  0  0  0  0999 V2000
    7.4153   -3.0737    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020   -2.9552   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -3.3831   -2.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238   -2.3861   -0.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -2.2918   -1.7564 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8358   -0.8182   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -0.4980   -3.1740 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6283    1.9502   -2.3302 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4176    1.8813   -1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    1.7049   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    1.8009    1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    1.4046   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3141    1.4560   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0305    0.4968    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    0.8444    1.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2926    2.0944    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    2.4376    0.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3106    3.7858   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    4.8112    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    4.9470    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    6.0953    2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    7.2965    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    8.3641    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    9.6165    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    9.6727    0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   10.7136    2.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -2.9977   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -3.5333   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -3.0653   -2.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1064   -2.1995    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480   -3.9652   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -3.1443    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -2.0195    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -2.7038   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -0.4932   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655   -0.2458   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    1.7436   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    1.3273   -4.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    3.0556   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -1.8569    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.5383    3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -0.2435    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -0.9555   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -3.1445    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -2.1072   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -2.6466   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -4.9633   -4.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -6.1460   -3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -4.8774   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -4.4377    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388   -4.7410    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -5.9160    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -5.6220   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014   -2.5707    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -4.1181    2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0090   -0.9850    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7255    1.0236    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    1.8862    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    2.8552    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    2.2576   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    3.9878   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    5.7209   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    4.0987    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8448    7.4166    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3554   -3.9394   -2.3998 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 11  1  1
 13 14  1  0
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 13 16  1  0
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 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
  5 46  1  0
 46 47  2  0
 46 48  1  0
 14  9  1  0
 34 18  1  0
 36 13  1  0
 31 20  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 21 64  1  0
 22 65  1  6
 25 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  1
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  1
 32 76  1  0
 33 77  1  0
 34 78  1  6
 35 79  1  0
 35 80  1  0
 36 81  1  6
 37 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 45 88  1  0
 48 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
7-[(2's,3R,4'AS,4'BS,5R,6'r,7'r,8's,8'ar,10'ar)-6'-(acetyloxy)-5-({[(2S)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoate	Generator
7-[(2's,3R,4'AS,4'BS,5R,6'r,7'r,8's,8'ar,10'ar)-6'-(acetyloxy)-5-({[(2S)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulphanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoate	Generator
7-[(2's,3R,4'AS,4'BS,5R,6'r,7'r,8's,8'ar,10'ar)-6'-(acetyloxy)-5-({[(2S)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulphanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid	Generator

Chemical Formula

C₃₄H₄₁NO₁₂S

Average Mass

687.7600 Da

Monoisotopic Mass

687.23495 Da

IUPAC Name

(2E,4Z,6Z)-7-[(2'S,3R,4'aS,4'bS,5R,6'R,7'R,8'S,8'aR,10'aR)-6'-(acetyloxy)-5-({[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid

Traditional Name

(2E,4Z,6Z)-7-[(2'S,3R,4'aS,4'bS,5R,6'R,7'R,8'S,8'aR,10'aR)-6'-(acetyloxy)-5-({[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H](C[C@H]2[C@@H](C=C[C@H]3C[C@@H](C=CC=CC=CC(O)=O)[C@@]4(C(=O)O[C@@H](CSC[C@@H](NC(C)=O)C(O)=O)C4=O)C(=O)[C@]23C)[C@@H]1O)OC(C)=O

InChI Identifier

InChI=1S/C34H41NO12S/c1-17-25(46-19(3)37)14-23-22(28(17)40)12-11-20-13-21(9-7-5-6-8-10-27(38)39)34(31(44)33(20,23)4)29(41)26(47-32(34)45)16-48-15-24(30(42)43)35-18(2)36/h5-12,17,20-26,28,40H,13-16H2,1-4H3,(H,35,36)(H,38,39)(H,42,43)/t17-,20-,21+,22+,23-,24+,25+,26-,28+,33-,34-/m0/s1

InChI Key

PTLQDKFYOYMVQN-PZQRPVLWSA-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	19115838

Species Where Detected

Species Name	Source	Reference
Streptomyces lucensis MA7349	KNApSAcK Database	22123792

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	2.23	ALOGPS
logP	2.11	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	210.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.39 m³·mol⁻¹	ChemAxon
Polarizability	71.13 Å³	ChemAxon
Number of Rings	4	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

NPA002741

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047294

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

139583854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lucensimycin D (NP0008174)

MOL for NP0008174 (Lucensimycin D)

3D MOL for NP0008174 (Lucensimycin D)

3D SDF for NP0008174 (Lucensimycin D)

3D-SDF for NP0008174 (Lucensimycin D)

PDB for NP0008174 (Lucensimycin D)

3D PDB for NP0008174 (Lucensimycin D)

SMILES for NP0008174 (Lucensimycin D)

INCHI for NP0008174 (Lucensimycin D)

Structure for NP0008174 (Lucensimycin D)

3D Structure for NP0008174 (Lucensimycin D)