NP-MRD: Showing NP-Card for Paulomycin A (NP0022015)

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Record Information

Version

2.0

Created at

2021-01-06 07:14:44 UTC

Updated at

2021-07-15 17:37:54 UTC

NP-MRD ID

NP0022015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paulomycin A

Provided By

NPAtlas

Description

Paulomycin A is found in Streptomyces and Streptomyces paulus. Paulomycin A was first documented in 1982 (PMID: 7076577). Based on a literature review very few articles have been published on (3S)-3-[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-{[(2S)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-{[(2E)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108033D          

100102  0  0  0  0            999 V2000
   -2.1146   -6.1162   -2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -5.1004   -3.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -3.8500   -2.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -2.9517   -3.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -2.9914   -3.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198   -3.3256   -4.2146 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -3.3908   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -4.1287   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.0650   -1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.5293    0.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1948   -0.3575   -0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1654   -0.5427   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -0.3731   -0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8935   -1.6220   -0.6299 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3753   -1.2417   -0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1945   -2.3306   -0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -2.4693   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -0.1628    0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0797   -0.6697    1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    0.1154    0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7649   -1.1053    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    0.6493   -0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    1.9071   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    2.5229    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    2.5200   -1.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3949    1.6077   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    2.9918   -2.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4649    4.0340   -2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    1.0589   -0.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6962    2.1046    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    0.7554   -0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    0.8833   -0.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8291    1.1231   -1.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    0.7093   -0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2605    1.9221   -0.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1544    2.4843   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361    1.4446   -0.1777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1310    1.2056    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633    0.1434    1.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    2.2705    2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108    2.3726    3.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    3.1643    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    4.2561    2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    5.0106    2.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    4.5283    3.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    2.9665    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    3.8480    0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    0.1567    1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -1.2093    0.9715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2677   -1.9128    2.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4783   -1.6468    2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -2.1741    4.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -1.9465    5.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -2.8760    4.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -5.8905   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -6.2458   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -7.1138   -2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -5.3994   -4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -2.3710    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -0.1158    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.1463    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -2.0150   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -2.4040    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.7595   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -2.6112   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -3.4055   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -1.5739   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -0.4285    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536    0.8763    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -1.5394    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.8444    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327   -0.7718    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348    3.4399   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5072    0.8394   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665    2.1492   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047    1.0465   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092    3.5085   -3.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0021    2.1785   -3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    3.5133   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277    4.6721   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    4.6395   -3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    1.5214   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    1.5762    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    2.8384    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.6877    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.7766    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    0.2537   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -0.0407   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    3.3238   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663    0.4686   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    2.2047   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6242    2.9954    4.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    5.4072    4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    3.8807    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -1.5777    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -3.0106    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.5862    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7417   -1.0156    5.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0555   -2.7696    5.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922   -1.8286    4.3789 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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
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 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
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 38 39  2  0  0  0  0
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 46 47  1  0  0  0  0
 34 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 49 10  1  0  0  0  0
 31 13  1  0  0  0  0
 46 35  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2 58  1  0  0  0  0
 10 59  1  1  0  0  0
 11 60  1  1  0  0  0
 13 61  1  1  0  0  0
 14 62  1  0  0  0  0
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 15 64  1  6  0  0  0
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 53 98  1  0  0  0  0
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 53100  1  0  0  0  0
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -2.1146   -6.1162   -2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -5.1004   -3.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -3.8500   -2.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -2.9517   -3.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -2.9914   -3.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198   -3.3256   -4.2146 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -3.3908   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -4.1287   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.0650   -1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.5293    0.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1948   -0.3575   -0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1654   -0.5427   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -0.3731   -0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8935   -1.6220   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -1.2417   -0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1945   -2.3306   -0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -2.4693   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0496    0.1154    0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7649   -1.1053    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    0.6493   -0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    1.9071   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    2.5229    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    2.5200   -1.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3949    1.6077   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4289    0.7093   -0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2605    1.9221   -0.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1544    2.4843   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361    1.4446   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310    1.2056    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633    0.1434    1.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    2.2705    2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108    2.3726    3.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    3.1643    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108033D          

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 11 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  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
 42 46  2  0  0  0  0
 46 47  1  0  0  0  0
 34 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 49 10  1  0  0  0  0
 31 13  1  0  0  0  0
 46 35  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2 58  1  0  0  0  0
 10 59  1  1  0  0  0
 11 60  1  1  0  0  0
 13 61  1  1  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 15 64  1  6  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 69  1  1  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 25 73  1  1  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 82  1  6  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 32 86  1  1  0  0  0
 33 87  1  0  0  0  0
 34 88  1  6  0  0  0
 36 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 41 92  1  0  0  0  0
 45 93  1  0  0  0  0
 47 94  1  0  0  0  0
 49 95  1  6  0  0  0
 50 96  1  0  0  0  0
 50 97  1  0  0  0  0
 53 98  1  0  0  0  0
 53 99  1  0  0  0  0
 53100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])[C@](O[H])(C([H])([H])C(=O)C1=N[H])[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(\N=C=S)=C(\[H])C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@](O[H])([C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N2O17S/c1-8-14(3)31(43)50-16(5)34(46)15(4)49-22(10-21(34)47-7)52-27-25(39)29(33(45)11-19(38)24(35)23(28(33)40)30(41)42)51-20(12-48-17(6)37)26(27)53-32(44)18(9-2)36-13-54/h9,14-16,20-22,25-27,29,35,39-40,45-46H,8,10-12H2,1-7H3,(H,41,42)/b18-9+,35-24-/t14-,15-,16+,20+,21-,22-,25+,26+,27-,29+,33+,34-/m0/s1

> <INCHI_KEY>
VVGJRYRHYMYFCV-BAINBODISA-N

> <FORMULA>
C34H46N2O17S

> <MOLECULAR_WEIGHT>
786.8

> <EXACT_MASS>
786.251719203

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
76.6739193969199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-{[(2S)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-{[(2E)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.0481681741821165

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.197999208880029

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5964815077215

> <JCHEM_PKA_STRONGEST_BASIC>
2.4947860227806897

> <JCHEM_POLAR_SURFACE_AREA>
287.32

> <JCHEM_REFRACTIVITY>
195.69420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-{[(2S)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-{[(2E)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -2.1146   -6.1162   -2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -5.1004   -3.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -3.8500   -2.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -2.9517   -3.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -2.9914   -3.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198   -3.3256   -4.2146 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -3.3908   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -4.1287   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.0650   -1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.5293    0.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1948   -0.3575   -0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1654   -0.5427   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -0.3731   -0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8935   -1.6220   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -1.2417   -0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1945   -2.3306   -0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -2.4693   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -0.1628    0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0797   -0.6697    1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    0.1154    0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7649   -1.1053    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    0.6493   -0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    1.9071   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    2.5229    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    2.5200   -1.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3949    1.6077   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    2.9918   -2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4649    4.0340   -2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    1.0589   -0.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6962    2.1046    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    0.7554   -0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    0.8833   -0.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8291    1.1231   -1.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    0.7093   -0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2605    1.9221   -0.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1544    2.4843   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361    1.4446   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310    1.2056    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633    0.1434    1.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    2.2705    2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108    2.3726    3.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    3.1643    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    4.2561    2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    5.0106    2.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    4.5283    3.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    2.9665    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    3.8480    0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    0.1567    1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -1.2093    0.9715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2677   -1.9128    2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -1.6468    2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -2.1741    4.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -1.9465    5.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -2.8760    4.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -5.8905   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -6.2458   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -7.1138   -2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -5.3994   -4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -2.3710    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -0.1158    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.1463    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -2.0150   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -2.4040    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.7595   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -2.6112   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -3.4055   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -1.5739   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -0.4285    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536    0.8763    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -1.5394    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.8444    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327   -0.7718    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348    3.4399   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5072    0.8394   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665    2.1492   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047    1.0465   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092    3.5085   -3.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0021    2.1785   -3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    3.5133   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277    4.6721   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    4.6395   -3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    1.5214   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    1.5762    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    2.8384    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.6877    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.7766    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    0.2537   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -0.0407   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    3.3238   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663    0.4686   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    2.2047   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6242    2.9954    4.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    5.4072    4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    3.8807    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -1.5777    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -3.0106    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.5862    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7417   -1.0156    5.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0555   -2.7696    5.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922   -1.8286    4.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  2  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 18 29  1  0
 29 30  1  0
 29 31  1  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 42 46  2  0
 46 47  1  0
 34 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 49 10  1  0
 31 13  1  0
 46 35  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
 10 59  1  1
 11 60  1  1
 13 61  1  1
 14 62  1  0
 14 63  1  0
 15 64  1  6
 17 65  1  0
 17 66  1  0
 17 67  1  0
 19 68  1  0
 20 69  1  1
 21 70  1  0
 21 71  1  0
 21 72  1  0
 25 73  1  1
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  6
 30 83  1  0
 30 84  1  0
 30 85  1  0
 32 86  1  1
 33 87  1  0
 34 88  1  6
 36 89  1  0
 37 90  1  0
 37 91  1  0
 41 92  1  0
 45 93  1  0
 47 94  1  0
 49 95  1  6
 50 96  1  0
 50 97  1  0
 53 98  1  0
 53 99  1  0
 53100  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      -2.115  -6.116  -2.246  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.788  -5.100  -3.082  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.916  -3.850  -2.683  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.585  -2.952  -3.572  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.847  -2.991  -3.623  0.00  0.00           C+0
HETATM    6  S   UNK     0      -6.320  -3.326  -4.215  0.00  0.00           S+0
HETATM    7  C   UNK     0      -2.407  -3.391  -1.422  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.803  -4.129  -0.612  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.581  -2.065  -1.056  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.101  -1.529   0.187  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.195  -0.358  -0.017  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.165  -0.543  -0.915  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.085  -0.373  -0.364  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.894  -1.622  -0.630  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.375  -1.242  -0.820  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.194  -2.331  -0.731  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.874  -2.469  -1.952  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.620  -0.163   0.209  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.080  -0.670   1.420  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.050   0.115   0.504  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.765  -1.105   1.040  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.809   0.649  -0.550  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.423   1.907  -0.464  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.248   2.523   0.613  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.231   2.520  -1.526  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.395   1.608  -1.891  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.456   2.992  -2.719  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.465   4.034  -2.255  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.892   1.059  -0.272  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.696   2.105   0.811  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.692   0.755  -0.908  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.960   0.883  -0.445  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.829   1.123  -1.809  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.429   0.709  -0.148  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.261   1.922  -0.217  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.154   2.484  -1.510  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.736   1.445  -0.178  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.131   1.206   1.217  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.663   0.143   1.559  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.875   2.271   2.202  0.00  0.00           C+0
HETATM   41  N   UNK     0      -6.611   2.373   3.241  0.00  0.00           N+0
HETATM   42  C   UNK     0      -4.743   3.164   1.891  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.400   4.256   2.780  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.438   5.011   2.489  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.066   4.528   3.942  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.028   2.966   0.766  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.985   3.848   0.544  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.497   0.157   1.126  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.337  -1.209   0.972  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.268  -1.913   2.316  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.478  -1.647   2.997  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.658  -2.174   4.256  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.885  -1.946   5.029  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.737  -2.876   4.759  0.00  0.00           O+0
HETATM   55  H   UNK     0      -1.050  -5.891  -2.140  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.627  -6.246  -1.257  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.177  -7.114  -2.732  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.191  -5.399  -4.063  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.596  -2.371   0.691  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.735  -0.116   0.963  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.933  -0.146   0.704  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.579  -2.015  -1.635  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.757  -2.404   0.115  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.459  -0.760  -1.810  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.147  -2.611  -2.804  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.479  -3.406  -1.928  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.474  -1.574  -2.199  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.616  -0.429   2.193  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.054   0.876   1.333  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.458  -1.539   0.276  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.066  -1.844   1.462  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.433  -0.772   1.860  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.735   3.440  -1.097  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.507   0.839  -1.079  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.367   2.149  -1.930  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.205   1.046  -2.829  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.209   3.509  -3.385  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.002   2.179  -3.302  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.686   3.513  -1.665  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.028   4.672  -1.527  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.058   4.640  -3.090  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.533   1.521  -1.052  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.674   1.576   1.784  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.525   2.838   0.851  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.761   2.688   0.639  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.607   1.777   0.094  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.763   0.254  -2.275  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.805  -0.041  -0.908  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.670   3.324  -1.519  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.766   0.469  -0.718  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.382   2.205  -0.629  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.624   2.995   4.021  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.452   5.407   4.240  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.108   3.881   1.007  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.286  -1.578   0.498  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.197  -3.011   2.181  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.371  -1.586   2.880  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.742  -1.016   5.623  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.056  -2.770   5.738  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.792  -1.829   4.379  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   49   59                                             
CONECT   11   10   12   32   60                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   31   61                                             
CONECT   14   13   15   62   63                                             
CONECT   15   14   16   18   64                                             
CONECT   16   15   17                                                       
CONECT   17   16   65   66   67                                             
CONECT   18   15   19   20   29                                             
CONECT   19   18   68                                                       
CONECT   20   18   21   22   69                                             
CONECT   21   20   70   71   72                                             
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   73                                             
CONECT   26   25   74   75   76                                             
CONECT   27   25   28   77   78                                             
CONECT   28   27   79   80   81                                             
CONECT   29   18   30   31   82                                             
CONECT   30   29   83   84   85                                             
CONECT   31   29   13                                                       
CONECT   32   11   33   34   86                                             
CONECT   33   32   87                                                       
CONECT   34   32   35   48   88                                             
CONECT   35   34   36   37   46                                             
CONECT   36   35   89                                                       
CONECT   37   35   38   90   91                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40   92                                                       
CONECT   42   40   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   93                                                       
CONECT   46   42   47   35                                                  
CONECT   47   46   94                                                       
CONECT   48   34   49                                                       
CONECT   49   48   50   10   95                                             
CONECT   50   49   51   96   97                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52   98   99  100                                             
CONECT   54   52                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   41                                                            
CONECT   93   45                                                            
CONECT   94   47                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
CONECT   98   53                                                            
CONECT   99   53                                                            
CONECT  100   53                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  204    0
END

RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -2.1146   -6.1162   -2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -5.1004   -3.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -3.8500   -2.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -2.9517   -3.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -2.9914   -3.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198   -3.3256   -4.2146 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -3.3908   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -4.1287   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.0650   -1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.5293    0.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1948   -0.3575   -0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1654   -0.5427   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -0.3731   -0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8935   -1.6220   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -1.2417   -0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1945   -2.3306   -0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -2.4693   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -0.1628    0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0797   -0.6697    1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    0.1154    0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7649   -1.1053    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    0.6493   -0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    1.9071   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    2.5229    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    2.5200   -1.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3949    1.6077   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    2.9918   -2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4649    4.0340   -2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    1.0589   -0.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6962    2.1046    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    0.7554   -0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    0.8833   -0.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8291    1.1231   -1.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    0.7093   -0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2605    1.9221   -0.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1544    2.4843   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361    1.4446   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310    1.2056    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633    0.1434    1.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    2.2705    2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108    2.3726    3.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    3.1643    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    4.2561    2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    5.0106    2.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    4.5283    3.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    2.9665    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    3.8480    0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    0.1567    1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -1.2093    0.9715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2677   -1.9128    2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -1.6468    2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -2.1741    4.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -1.9465    5.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -2.8760    4.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -5.8905   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -6.2458   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -7.1138   -2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -5.3994   -4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -2.3710    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -0.1158    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.1463    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -2.0150   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -2.4040    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.7595   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -2.6112   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -3.4055   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -1.5739   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -0.4285    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536    0.8763    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6864    3.5133   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277    4.6721   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6744    1.5762    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    2.8384    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.6877    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.7766    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    0.2537   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -0.0407   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    3.3238   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663    0.4686   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    2.2047   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6242    2.9954    4.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    5.4072    4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    3.8807    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -1.5777    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -3.0106    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.5862    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7417   -1.0156    5.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0555   -2.7696    5.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922   -1.8286    4.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S)-3-[(2R,3R,4S,5R,6R)-6-[(Acetyloxy)methyl]-3-hydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-{[(2S)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-{[(2E)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylate	Generator

Chemical Formula

C₃₄H₄₆N₂O₁₇S

Average Mass

786.8000 Da

Monoisotopic Mass

786.25172 Da

IUPAC Name

(3S)-3-[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-{[(2S)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-{[(2E)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@H](C)[C@@]1(O)[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](O)[C@@H](O[C@H](COC(C)=O)[C@H]1OC(=O)C(=C/C)\N=C=S)[C@@]1(O)CC(=O)C(=N)C(C(O)=O)=C1O

InChI Identifier

InChI=1S/C34H46N2O17S/c1-8-14(3)31(43)50-16(5)34(46)15(4)49-22(10-21(34)47-7)52-27-25(39)29(33(45)11-19(38)24(35)23(28(33)40)30(41)42)51-20(12-48-17(6)37)26(27)53-32(44)18(9-2)36-13-54/h9,14-16,20-22,25-27,29,35,39-40,45-46H,8,10-12H2,1-7H3,(H,41,42)/b18-9+,35-24?/t14-,15-,16+,20+,21-,22-,25+,26+,27-,29+,33+,34-/m0/s1

InChI Key

VVGJRYRHYMYFCV-BAINBODISA-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	7076577
Streptomyces paulus	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	1.88	ALOGPS
logP	1.05	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	287.32 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	195.69 m³·mol⁻¹	ChemAxon
Polarizability	76.67 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

NPA021409

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Argoudelis AD, Brinkley TA, Brodasky TF, Buege JA, Meyer HF, Mizsak SA: Paulomycins A and B. Isolation and characterization. J Antibiot (Tokyo). 1982 Mar;35(3):285-94. doi: 10.7164/antibiotics.35.285. [PubMed:7076577 ]

Showing NP-Card for Paulomycin A (NP0022015)

MOL for NP0022015 (Paulomycin A)

3D MOL for NP0022015 (Paulomycin A)

3D SDF for NP0022015 (Paulomycin A)

3D-SDF for NP0022015 (Paulomycin A)

PDB for NP0022015 (Paulomycin A)

3D PDB for NP0022015 (Paulomycin A)

SMILES for NP0022015 (Paulomycin A)

INCHI for NP0022015 (Paulomycin A)

Structure for NP0022015 (Paulomycin A)

3D Structure for NP0022015 (Paulomycin A)