NP-MRD: Showing NP-Card for Phomopsin E (NP0015265)

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Record Information

Version

1.0

Created at

2021-01-06 00:26:25 UTC

Updated at

2021-07-15 17:19:29 UTC

NP-MRD ID

NP0015265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phomopsin E

Provided By

NPAtlas

Description

Phomopsin E is found in Phomopsis and Phomopsis leptostromiformis. It was first documented in 2016 (PMID: 26979951). Based on a literature review very few articles have been published on (2E)-2-{[(2E)-2-({[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-10-(dimethylamino)-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]Hexadeca-1(16),5,8,12,14-pentaene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylpent-2-en-1-ylidene]amino}but-2-enedioic acid (PMID: 28613872) (PMID: 26658962).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

103105  0  0  0  0            999 V2000
   -2.8583    1.5370    2.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    2.2635    1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    3.2768    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    2.2667    0.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9460    1.7758    0.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    1.4534    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0444    2.2846    1.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    0.3957    2.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7751    0.4044    2.4272 N   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1927    1.6302    3.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800   -0.6624    3.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -1.0257    1.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9937   -1.4155    0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -1.3529    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -2.0080    2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -2.3282    2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -3.1399    4.1498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -1.9842    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -2.3331    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -1.3304    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -1.0253    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -1.1023   -0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.6124   -1.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9534   -0.9114   -2.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -1.4120   -1.9460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1031   -2.8847   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    0.8203   -1.5183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0063    1.1789   -2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    1.6082   -3.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    1.1775   -3.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    1.6173   -4.9180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3292    2.6431   -4.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    2.2789   -3.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    0.9521   -3.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2832    0.6134   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    0.7116   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.2076   -2.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478   -0.1930   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -0.3840    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733   -0.7962    0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -0.1732    0.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -0.3611    2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254   -0.8279    3.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -1.0400    4.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100   -0.8318    5.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -1.5913    4.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975    0.0180    3.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -0.0488    4.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.5065    2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -0.4915   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -0.3707   -3.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705   -0.8065   -1.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4256   -2.2852   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    1.8141   -1.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    2.0280   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    2.0610   -1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    0.7787    2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.6577    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    2.7972    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    4.0065    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    3.8326    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    3.4492    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747    1.6181   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898    0.5178    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8848    2.1555    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3853    2.2617    3.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8480    1.3745    3.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0040   -0.3249    3.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309   -0.8204    4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4216   -1.6046    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -1.6062    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8476   -2.2989    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -2.2891    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.7875    2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727   -0.5394   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -1.7941   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -0.0777   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -1.0518   -3.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -1.1036   -2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -1.3241   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870   -3.1119   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -3.3978   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -3.2952   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    0.9206   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.7043   -5.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    2.0105   -5.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    3.5415   -5.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    2.7420   -3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    0.2256   -4.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    0.2321   -3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.1537    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035   -1.1154    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -0.9667    5.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -0.1560    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925   -1.1035   -3.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605    0.6561   -3.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132   -0.7678   -3.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659   -0.3807   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267   -0.3277   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492   -2.5646   -2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682   -2.9049   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196   -2.5067   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.7903   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 47 48  2  0  0  0  0
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 38 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 27 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55  4  1  0  0  0  0
 21 14  1  0  0  0  0
 34 30  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  4 62  1  6  0  0  0
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 53100  1  0  0  0  0
 53101  1  0  0  0  0
 53102  1  0  0  0  0
 54103  1  0  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
   -2.8583    1.5370    2.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    2.2635    1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    3.2768    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    2.2667    0.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9460    1.7758    0.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    1.4534    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0444    2.2846    1.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    0.3957    2.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7751    0.4044    2.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1927    1.6302    3.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800   -0.6624    3.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -1.0257    1.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9937   -1.4155    0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -1.3529    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7752   -2.3282    2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -3.1399    4.1498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6234   -2.3331    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -1.3304    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -1.0253    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -1.1023   -0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.6124   -1.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9534   -0.9114   -2.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -1.4120   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -2.8847   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    0.8203   -1.5183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0063    1.1789   -2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    1.6082   -3.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    1.1775   -3.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    1.6173   -4.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.6431   -4.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    2.2789   -3.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    0.9521   -3.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2832    0.6134   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    0.7116   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.2076   -2.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107103D          

103105  0  0  0  0            999 V2000
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    9.3196   -2.5067   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.7903   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 38 50  2  0  0  0  0
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 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 27 54  1  0  0  0  0
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 55 56  2  0  0  0  0
 55  4  1  0  0  0  0
 21 14  1  0  0  0  0
 34 30  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  4 62  1  6  0  0  0
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  8 64  1  1  0  0  0
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 53100  1  0  0  0  0
 53101  1  0  0  0  0
 53102  1  0  0  0  0
 54103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(\N([H])C(=O)C(\N([H])C(=O)[C@]1([H])C([H])=C([H])C([H])([H])N1C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C2=C([H])C(Cl)=C(O[H])C(O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C2[H])C(=C([H])[H])C([H])([H])[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H47ClN6O12/c1-9-18(5)26(33(51)39-21(36(54)55)16-24(45)46)41-31(49)22-12-11-13-44(22)35(53)30-37(6,10-2)56-23-15-19(14-20(38)29(23)48)28(47)27(43(7)8)34(52)40-25(17(3)4)32(50)42-30/h11-12,14-16,22,25,27-28,30,47-48H,3,9-10,13H2,1-2,4-8H3,(H,39,51)(H,40,52)(H,41,49)(H,42,50)(H,45,46)(H,54,55)/b21-16+,26-18+/t22-,25-,27-,28-,30+,37+/m0/s1

> <INCHI_KEY>
YKJILBFISDHBLQ-GSJAERIGSA-N

> <FORMULA>
C37H47ClN6O12

> <MOLECULAR_WEIGHT>
803.26

> <EXACT_MASS>
802.2940487

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
82.21451853177504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,10S,11S)-14-chloro-10-(dimethylamino)-3-ethyl-11,15-dihydroxy-3-methyl-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl]formamido}-3-methylpent-2-enamido]but-2-enedioic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
-2.385364116989591

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.771093612239125

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9788979750100788

> <JCHEM_PKA_STRONGEST_BASIC>
6.546458832771741

> <JCHEM_POLAR_SURFACE_AREA>
264.24

> <JCHEM_REFRACTIVITY>
202.89630000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,10S,11S)-14-chloro-10-(dimethylamino)-3-ethyl-11,15-dihydroxy-3-methyl-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-4-carbonyl]-2,5-dihydropyrrol-2-yl]formamido}-3-methylpent-2-enamido]but-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
   -2.8583    1.5370    2.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    2.2635    1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    3.2768    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    2.2667    0.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9460    1.7758    0.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    1.4534    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0444    2.2846    1.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    0.3957    2.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7751    0.4044    2.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1927    1.6302    3.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800   -0.6624    3.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -1.0257    1.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9937   -1.4155    0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -1.3529    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -2.0080    2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -2.3282    2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -3.1399    4.1498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -1.9842    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -2.3331    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -1.3304    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -1.0253    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -1.1023   -0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.6124   -1.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9534   -0.9114   -2.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -1.4120   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -2.8847   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    0.8203   -1.5183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0063    1.1789   -2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    1.6082   -3.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2614    1.6173   -4.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.6431   -4.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    2.2789   -3.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    0.9521   -3.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2832    0.6134   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    0.7116   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.2076   -2.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478   -0.1930   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -0.3840    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733   -0.7962    0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8088   -0.3611    2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254   -0.8279    3.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -1.0400    4.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100   -0.8318    5.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5975    0.0180    3.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -0.0488    4.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.5065    2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -0.4915   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -0.3707   -3.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705   -0.8065   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4256   -2.2852   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    1.8141   -1.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    2.0280   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    2.0610   -1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    0.7787    2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6755    3.8326    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    3.4492    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8480    1.3745    3.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0040   -0.3249    3.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309   -0.8204    4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4727   -1.6062    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8476   -2.2989    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -2.2891    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1727   -0.5394   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -1.7941   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -0.0777   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0992    2.7903   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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  5 63  1  0
  8 64  1  1
 10 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  1
 13 72  1  0
 15 73  1  0
 19 74  1  0
 21 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  1
 31 85  1  0
 31 86  1  0
 32 87  1  0
 33 88  1  0
 34 89  1  6
 37 90  1  0
 41 91  1  0
 43 92  1  0
 46 93  1  0
 49 94  1  0
 51 95  1  0
 51 96  1  0
 51 97  1  0
 52 98  1  0
 52 99  1  0
 53100  1  0
 53101  1  0
 53102  1  0
 54103  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.858   1.537   2.745  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.804   2.264   1.659  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.648   3.277   1.702  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.624   2.267   0.488  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.946   1.776   0.419  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.034   1.453   1.198  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.044   2.285   1.063  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.316   0.396   2.134  0.00  0.00           C+0
HETATM    9  N   UNK     0      -7.775   0.404   2.427  0.00  0.00           N+0
HETATM   10  C   UNK     0      -8.193   1.630   3.037  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.080  -0.662   3.359  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.076  -1.026   1.661  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.994  -1.416   0.711  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.639  -1.353   1.444  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.096  -2.008   2.585  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.775  -2.328   2.710  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -2.191  -3.140   4.150  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      -1.970  -1.984   1.669  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.623  -2.333   1.850  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.446  -1.330   0.501  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.801  -1.025   0.409  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.421  -1.102  -0.365  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.036  -0.612  -1.564  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.953  -0.911  -2.729  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.245  -1.412  -1.946  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.103  -2.885  -2.034  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.607   0.820  -1.518  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.006   1.179  -2.847  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.992   1.608  -3.636  0.00  0.00           O+0
HETATM   30  N   UNK     0       1.222   1.178  -3.424  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.261   1.617  -4.918  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.329   2.643  -4.770  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.155   2.279  -3.810  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.588   0.952  -3.317  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.283   0.613  -2.043  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.671   0.712  -1.030  0.00  0.00           O+0
HETATM   37  N   UNK     0       4.619   0.208  -2.224  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.648  -0.193  -1.389  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.733  -0.384   0.047  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.873  -0.796   0.507  0.00  0.00           O+0
HETATM   41  N   UNK     0       4.736  -0.173   0.977  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.809  -0.361   2.415  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.825  -0.828   3.066  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.974  -1.040   4.485  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.210  -0.832   5.427  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.223  -1.591   4.903  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.598   0.018   3.151  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.426  -0.049   4.364  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.526   0.506   2.381  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.809  -0.492  -2.098  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.822  -0.371  -3.588  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.070  -0.807  -1.463  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.426  -2.285  -1.545  0.00  0.00           C+0
HETATM   54  N   UNK     0      -1.625   1.814  -1.213  0.00  0.00           N+0
HETATM   55  C   UNK     0      -2.889   2.028  -0.824  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.792   2.061  -1.788  0.00  0.00           O+0
HETATM   57  H   UNK     0      -3.594   0.779   2.899  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.153   1.658   3.575  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.701   2.797   1.928  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.861   4.006   2.511  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.676   3.833   0.752  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.880   3.449   0.419  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.175   1.618  -0.693  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.890   0.518   3.166  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.885   2.155   2.333  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.385   2.262   3.432  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.848   1.375   3.923  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.004  -0.325   3.937  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.331  -0.820   4.143  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.422  -1.605   2.861  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.473  -1.606   2.564  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.848  -2.299   0.341  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.745  -2.289   3.431  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.269  -2.788   2.649  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.173  -0.539  -0.552  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.564  -1.794  -2.450  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.647  -0.078  -2.933  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.361  -1.052  -3.630  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.679  -1.104  -2.871  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.957  -1.324  -1.114  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.887  -3.112  -2.764  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.828  -3.398  -2.403  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.294  -3.295  -1.041  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.163   0.921  -0.761  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.616   0.704  -5.411  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.306   2.010  -5.206  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.397   3.542  -5.371  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.025   2.742  -3.418  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.911   0.226  -4.127  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.859   0.232  -3.320  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.814   0.154   0.675  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.704  -1.115   2.480  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.992  -0.967   5.167  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.797  -0.156   2.118  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.093  -1.103  -3.989  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.660   0.656  -3.922  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.813  -0.768  -3.983  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.366  -0.381  -0.542  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.927  -0.328  -2.171  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.649  -2.565  -2.607  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.568  -2.905  -1.206  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.320  -2.507  -0.933  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.099   2.790  -1.448  0.00  0.00           H+0
CONECT    1    2   57   58                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   59   60   61                                             
CONECT    4    2    5   55   62                                             
CONECT    5    4    6   63                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   64                                             
CONECT    9    8   10   11                                                  
CONECT   10    9   65   66   67                                             
CONECT   11    9   68   69   70                                             
CONECT   12    8   13   14   71                                             
CONECT   13   12   72                                                       
CONECT   14   12   15   21                                                  
CONECT   15   14   16   73                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   74                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20   14   75                                                  
CONECT   22   20   23                                                       
CONECT   23   22   24   25   27                                             
CONECT   24   23   76   77   78                                             
CONECT   25   23   26   79   80                                             
CONECT   26   25   81   82   83                                             
CONECT   27   23   28   54   84                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32   85   86                                             
CONECT   32   31   33   87                                                  
CONECT   33   32   34   88                                                  
CONECT   34   33   35   30   89                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   90                                                  
CONECT   38   37   39   50                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   91                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   92                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   93                                                       
CONECT   47   42   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   94                                                       
CONECT   50   38   51   52                                                  
CONECT   51   50   95   96   97                                             
CONECT   52   50   53   98   99                                             
CONECT   53   52  100  101  102                                             
CONECT   54   27   55  103                                                  
CONECT   55   54   56    4                                                  
CONECT   56   55                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    8                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   15                                                            
CONECT   74   19                                                            
CONECT   75   21                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   37                                                            
CONECT   91   41                                                            
CONECT   92   43                                                            
CONECT   93   46                                                            
CONECT   94   49                                                            
CONECT   95   51                                                            
CONECT   96   51                                                            
CONECT   97   51                                                            
CONECT   98   52                                                            
CONECT   99   52                                                            
CONECT  100   53                                                            
CONECT  101   53                                                            
CONECT  102   53                                                            
CONECT  103   54                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  210    0
END

RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
   -2.8583    1.5370    2.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    2.2635    1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    3.2768    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    2.2667    0.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9460    1.7758    0.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    1.4534    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0444    2.2846    1.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    0.3957    2.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7751    0.4044    2.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1927    1.6302    3.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800   -0.6624    3.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -1.0257    1.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9937   -1.4155    0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -1.3529    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -2.0080    2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -2.3282    2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -3.1399    4.1498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -1.9842    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -2.3331    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -1.3304    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -1.0253    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -1.1023   -0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.6124   -1.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9534   -0.9114   -2.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -1.4120   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -2.8847   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    0.8203   -1.5183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0063    1.1789   -2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    1.6082   -3.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    1.1775   -3.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    1.6173   -4.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.6431   -4.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    2.2789   -3.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    0.9521   -3.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2832    0.6134   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    0.7116   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.2076   -2.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478   -0.1930   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -0.3840    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733   -0.7962    0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -0.1732    0.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -0.3611    2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254   -0.8279    3.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -1.0400    4.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100   -0.8318    5.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -1.5913    4.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975    0.0180    3.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -0.0488    4.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.5065    2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -0.4915   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -0.3707   -3.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705   -0.8065   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4256   -2.2852   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8890    2.0280   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0925   -1.1035   -3.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605    0.6561   -3.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132   -0.7678   -3.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659   -0.3807   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267   -0.3277   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492   -2.5646   -2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682   -2.9049   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196   -2.5067   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.7903   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-2-{[(2E)-2-({[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-10-(dimethylamino)-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylpent-2-en-1-ylidene]amino}but-2-enedioate	Generator

Chemical Formula

C₃₇H₄₇ClN₆O₁₂

Average Mass

803.2600 Da

Monoisotopic Mass

802.29405 Da

IUPAC Name

(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,10S,11S)-14-chloro-10-(dimethylamino)-3-ethyl-11,15-dihydroxy-3-methyl-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl]formamido}-3-methylpent-2-enamido]but-2-enedioic acid

Traditional Name

(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,10S,11S)-14-chloro-10-(dimethylamino)-3-ethyl-11,15-dihydroxy-3-methyl-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-4-carbonyl]-2,5-dihydropyrrol-2-yl]formamido}-3-methylpent-2-enamido]but-2-enedioic acid

CAS Registry Number

Not Available

SMILES

CC\C(C)=C(\NC(=O)[C@@H]1C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H]([C@@H](O)C2=CC(Cl)=C(O)C(O[C@]1(C)CC)=C2)N(C)C)C(C)=C)C(=O)N\C(=C\C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C37H47ClN6O12/c1-9-18(5)26(33(51)39-21(36(54)55)16-24(45)46)41-31(49)22-12-11-13-44(22)35(53)30-37(6,10-2)56-23-15-19(14-20(38)29(23)48)28(47)27(43(7)8)34(52)40-25(17(3)4)32(50)42-30/h11-12,14-16,22,25,27-28,30,47-48H,3,9-10,13H2,1-2,4-8H3,(H,39,51)(H,40,52)(H,41,49)(H,42,50)(H,45,46)(H,54,55)/b21-16+,26-18+/t22-,25-,27-,28-,30+,37+/m0/s1

InChI Key

YKJILBFISDHBLQ-GSJAERIGSA-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
Phomopsis	NPAtlas	26979951
Phomopsis leptostromiformis	LOTUS Database	35616633

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	2.41	ALOGPS
logP	-2.4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	6.55	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	264.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	202.9 m³·mol⁻¹	ChemAxon
Polarizability	82.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA024667

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ding W, Liu WQ, Jia Y, Li Y, van der Donk WA, Zhang Q: Biosynthetic investigation of phomopsins reveals a widespread pathway for ribosomal natural products in Ascomycetes. Proc Natl Acad Sci U S A. 2016 Mar 29;113(13):3521-6. doi: 10.1073/pnas.1522907113. Epub 2016 Mar 15. [PubMed:26979951 ]
Schloss S, Hackl T, Herz C, Lamy E, Koch M, Rohn S, Maul R: Detection of a Toxic Methylated Derivative of Phomopsin A Produced by the Legume-Infesting Fungus Diaporthe toxica. J Nat Prod. 2017 Jun 23;80(6):1930-1934. doi: 10.1021/acs.jnatprod.6b00662. Epub 2017 Jun 14. [PubMed:28613872 ]
Yasuno Y, Nishimura A, Yasukawa Y, Karita Y, Ohfune Y, Shinada T: The stereoselective construction of E- and Z-Delta-Ile from E-dehydroamino acid ester: the synthesis of the phomopsin A tripeptide side chain. Chem Commun (Camb). 2016 Jan 25;52(7):1478-81. doi: 10.1039/c5cc08458j. Epub 2015 Dec 10. [PubMed:26658962 ]

Showing NP-Card for Phomopsin E (NP0015265)

MOL for NP0015265 (Phomopsin E)

3D MOL for NP0015265 (Phomopsin E)

3D SDF for NP0015265 (Phomopsin E)

3D-SDF for NP0015265 (Phomopsin E)

PDB for NP0015265 (Phomopsin E)

3D PDB for NP0015265 (Phomopsin E)

SMILES for NP0015265 (Phomopsin E)

INCHI for NP0015265 (Phomopsin E)

Structure for NP0015265 (Phomopsin E)

3D Structure for NP0015265 (Phomopsin E)