NP-MRD: Showing NP-Card for U-77,803 (NP0020974)

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Record Information

Version

2.0

Created at

2021-01-06 06:17:45 UTC

Updated at

2021-07-15 17:35:07 UTC

NP-MRD ID

NP0020974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

U-77,803

Provided By

NPAtlas

Description

U-77,803 is found in Streptomyces and Streptomyces paulus. U-77,803 was first documented in 1988 (PMID: 3192491). Based on a literature review very few articles have been published on (3R)-3-[(2R,3R,4R,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2-methylpropanoyl)oxy]ethyl]oxan-2-yl]oxy}-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)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


  Mrv1652307042107563D          

100103  0  0  0  0            999 V2000
    2.7758    0.0745   -2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059   -0.0432   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    0.6854   -0.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6690    1.7737    0.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5509    1.3389    1.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1921    0.4812    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.3745    0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8288   -0.9834    0.9509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5656   -0.8518    2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.4897    0.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1977   -3.0262    0.4714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6254   -3.2773   -0.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -3.3331    0.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9679   -4.7646    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117   -5.2997   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -5.5304    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -6.6358    1.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -4.9195    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -5.6825    3.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -5.2609    3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -6.8605    3.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -3.7881    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -3.4198    2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -0.9765   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.1550   -0.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1080    0.3271   -2.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4890    0.3141   -2.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    1.1624   -1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8423    0.9462   -2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460    2.0905   -1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    0.5338   -0.9232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1220    1.8763   -1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    2.3599   -2.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.5360   -3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    3.7674   -2.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7069    3.9980   -4.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    5.3570   -4.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    5.9821   -5.9416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    6.2703   -2.9437 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    4.7929   -1.8602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0875    4.6415   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    0.5635    2.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.5197    2.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8129   -0.1356    3.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1832    1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1093   -1.3452    0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -0.6700    1.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5185   -1.9110    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.3240    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    0.7198    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686    0.1169   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    1.7760    0.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0289    1.9190   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732    1.4247    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.3189   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    1.1525   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -0.5018   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    1.1720   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    2.6011    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    2.1874   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    2.2088    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    1.1312    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.7391    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.0337    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692   -1.3798    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -4.2167   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -2.7910    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -2.9039   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564   -7.0698    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -7.7712    3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206   -3.8976    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779    0.9961   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    1.3118   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -0.4541   -2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2817    0.1678   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647    1.9204   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125    0.5747   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -0.0749   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    3.9666   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    3.2664   -4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    4.9366   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    5.6641   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    4.0048   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    4.3261   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    1.5635    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -1.2065    3.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020    0.1312    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    0.3185    4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -1.5585    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -1.0366   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -2.4736    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -2.6376    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -1.7729    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    2.7668    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505    1.9018   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6903    2.8090   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6399    0.9798   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9496    0.3702    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0835    2.1235    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    1.4036    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 45  3  1  0  0  0  0
 31  7  1  0  0  0  0
 40 35  1  0  0  0  0
 22 11  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
  3 58  1  6  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  1  0  0  0
  7 62  1  1  0  0  0
  8 63  1  6  0  0  0
  9 64  1  0  0  0  0
 10 65  1  1  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
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 17 69  1  0  0  0  0
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 54 99  1  0  0  0  0
 54100  1  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
    2.7758    0.0745   -2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059   -0.0432   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    0.6854   -0.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6690    1.7737    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509    1.3389    1.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1921    0.4812    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.3745    0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8288   -0.9834    0.9509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5656   -0.8518    2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.4897    0.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1977   -3.0262    0.4714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6254   -3.2773   -0.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -3.3331    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -4.7646    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117   -5.2997   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -5.5304    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -6.6358    1.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -4.9195    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -5.6825    3.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -5.2609    3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -6.8605    3.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -3.7881    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -3.4198    2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -0.9765   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1080    0.3271   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3925    1.1624   -1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9460    2.0905   -1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    0.5338   -0.9232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1220    1.8763   -1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    2.3599   -2.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.5360   -3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    3.7674   -2.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7069    3.9980   -4.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    5.3570   -4.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    5.9821   -5.9416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    6.2703   -2.9437 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    4.7929   -1.8602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0875    4.6415   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    0.5635    2.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107563D          

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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 45  3  1  0  0  0  0
 31  7  1  0  0  0  0
 40 35  1  0  0  0  0
 22 11  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
  3 58  1  6  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  1  0  0  0
  7 62  1  1  0  0  0
  8 63  1  6  0  0  0
  9 64  1  0  0  0  0
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 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 31 78  1  6  0  0  0
 35 79  1  6  0  0  0
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 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
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 44 86  1  0  0  0  0
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 47 90  1  6  0  0  0
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 48 93  1  0  0  0  0
 52 94  1  1  0  0  0
 53 95  1  0  0  0  0
 53 96  1  0  0  0  0
 53 97  1  0  0  0  0
 54 98  1  0  0  0  0
 54 99  1  0  0  0  0
 54100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020974

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N2O17S2/c1-11(2)29(42)49-14(5)33(45)13(4)48-19(8-18(33)46-7)51-25-23(38)27(32(44)9-16(37)21(34)20(26(32)39)28(40)41)50-17(10-47-15(6)36)24(25)52-30(43)22-12(3)54-31(53)35-22/h11-14,17-19,22-25,27,34,38-39,44-45H,8-10H2,1-7H3,(H,35,53)(H,40,41)/b34-21+/t12-,13+,14+,17-,18+,19-,22-,23-,24-,25-,27-,32+,33+/m1/s1

> <INCHI_KEY>
BCZLWJHLCJBVMM-TXUMZDCISA-N

> <FORMULA>
C33H46N2O17S2

> <MOLECULAR_WEIGHT>
806.85

> <EXACT_MASS>
806.223790377

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
79.71473017138952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.023764806236511643

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.113727247229988

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.596125232507507

> <JCHEM_PKA_STRONGEST_BASIC>
2.5020625265108873

> <JCHEM_POLAR_SURFACE_AREA>
286.98999999999995

> <JCHEM_REFRACTIVITY>
196.82100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
    2.7758    0.0745   -2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059   -0.0432   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    0.6854   -0.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6690    1.7737    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509    1.3389    1.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1921    0.4812    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.3745    0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8288   -0.9834    0.9509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5656   -0.8518    2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.4897    0.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1977   -3.0262    0.4714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6254   -3.2773   -0.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -3.3331    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -4.7646    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117   -5.2997   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -5.5304    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -6.6358    1.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -4.9195    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -5.6825    3.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -5.2609    3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -6.8605    3.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -3.7881    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -3.4198    2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -0.9765   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.1550   -0.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1080    0.3271   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4890    0.3141   -2.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    1.1624   -1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8423    0.9462   -2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460    2.0905   -1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    0.5338   -0.9232 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8005    1.5360   -3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    3.7674   -2.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7069    3.9980   -4.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    5.3570   -4.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0936    6.2703   -2.9437 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    4.7929   -1.8602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0875    4.6415   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    0.5635    2.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.5197    2.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8129   -0.1356    3.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1832    1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1093   -1.3452    0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -0.6700    1.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5185   -1.9110    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.3240    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    0.7198    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686    0.1169   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    1.7760    0.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0289    1.9190   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732    1.4247    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.3189   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    1.1525   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -0.5018   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    1.1720   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    2.6011    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    2.1874   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    2.2088    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8722   -4.2167   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5206   -3.8976    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7474    1.3118   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -0.4541   -2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2817    0.1678   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647    1.9204   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125    0.5747   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -0.0749   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    3.9666   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    3.2664   -4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2037    4.0048   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8108    1.5635    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -1.2065    3.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6797   -1.5585    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -1.0366   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -2.4736    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -2.6376    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -1.7729    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    2.7668    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505    1.9018   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6903    2.8090   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6399    0.9798   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9496    0.3702    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0835    2.1235    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    1.4036    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
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 16 18  1  0
 18 19  1  0
 19 20  2  0
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 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
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 28 30  2  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
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 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
  5 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 45  3  1  0
 31  7  1  0
 40 35  1  0
 22 11  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  6
  4 59  1  0
  4 60  1  0
  5 61  1  1
  7 62  1  1
  8 63  1  6
  9 64  1  0
 10 65  1  1
 12 66  1  0
 13 67  1  0
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 17 69  1  0
 21 70  1  0
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 25 72  1  1
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 29 75  1  0
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 29 77  1  0
 31 78  1  6
 35 79  1  6
 36 80  1  0
 40 81  1  1
 41 82  1  0
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 41 84  1  0
 43 85  1  1
 44 86  1  0
 44 87  1  0
 44 88  1  0
 46 89  1  0
 47 90  1  6
 48 91  1  0
 48 92  1  0
 48 93  1  0
 52 94  1  1
 53 95  1  0
 53 96  1  0
 53 97  1  0
 54 98  1  0
 54 99  1  0
 54100  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       2.776   0.075  -2.314  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.006  -0.043  -1.167  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.595   0.685  -0.131  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.669   1.774   0.269  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.551   1.339   1.185  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.192   0.481   0.537  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.520   0.375   0.413  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.829  -0.983   0.951  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.566  -0.852   2.364  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.165  -1.490   0.700  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.198  -3.026   0.471  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.625  -3.277  -0.798  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.675  -3.333   0.404  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.968  -4.765   0.421  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.712  -5.300  -0.391  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.305  -5.530   1.489  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.795  -6.636   1.928  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.069  -4.920   1.973  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.390  -5.683   3.047  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.306  -5.261   3.551  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.878  -6.861   3.552  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.562  -3.788   1.520  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.367  -3.420   2.154  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.921  -0.977  -0.302  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.571   0.155  -0.891  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.108   0.327  -2.316  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.489   0.314  -2.406  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.393   1.162  -1.827  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.842   0.946  -2.070  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.946   2.091  -1.113  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.124   0.534  -0.923  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.122   1.876  -1.394  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.486   2.360  -2.505  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.801   1.536  -3.180  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.579   3.767  -2.920  0.00  0.00           C+0
HETATM   36  N   UNK     0      -0.707   3.998  -4.039  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.745   5.357  -4.463  0.00  0.00           C+0
HETATM   38  S   UNK     0      -0.532   5.982  -5.942  0.00  0.00           S+0
HETATM   39  S   UNK     0      -1.094   6.270  -2.944  0.00  0.00           S+0
HETATM   40  C   UNK     0      -1.333   4.793  -1.860  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.088   4.641  -1.068  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.065   0.564   2.259  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.446   0.520   2.259  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.813  -0.136   3.584  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.906  -0.183   1.060  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.109  -1.345   0.887  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.325  -0.670   1.055  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.519  -1.911   1.872  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.288   0.324   1.222  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.218   0.720   0.264  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.169   0.117  -0.829  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.219   1.776   0.472  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.029   1.919  -0.798  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.173   1.425   1.591  0.00  0.00           C+0
HETATM   55  H   UNK     0       3.807  -0.319  -2.186  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.885   1.153  -2.585  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.300  -0.502  -3.133  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.537   1.172  -0.515  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.248   2.601   0.714  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.257   2.187  -0.686  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.148   2.209   1.705  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.013   1.131   1.056  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.060  -1.739   0.576  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.931   0.034   2.610  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.769  -1.380   1.654  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.872  -4.217  -0.996  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.149  -2.791   1.262  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.051  -2.904  -0.568  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.656  -7.070   1.592  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.679  -7.771   3.150  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.521  -3.898   1.819  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.078   0.996  -0.313  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.747   1.312  -2.726  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.684  -0.454  -2.952  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.282   0.168  -1.428  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.365   1.920  -1.973  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.012   0.575  -3.121  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.587  -0.075  -1.651  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.637   3.967  -3.282  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.093   3.266  -4.521  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.243   4.937  -1.240  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.205   5.664  -0.689  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.204   4.005  -0.164  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.750   4.326  -1.709  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.811   1.563   2.336  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.551  -1.206   3.597  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.802   0.131   3.949  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.101   0.319   4.341  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.680  -1.559   1.754  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.487  -1.037  -0.014  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.541  -2.474   1.844  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.221  -2.638   1.357  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.775  -1.773   2.918  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.740   2.767   0.659  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.351   1.902  -1.669  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.690   2.809  -0.774  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.640   0.980  -0.888  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.950   0.370   1.899  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.084   2.123   2.448  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.198   1.404   1.177  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   45   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   42   61                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   31   62                                             
CONECT    8    7    9   10   63                                             
CONECT    9    8   64                                                       
CONECT   10    8   11   24   65                                             
CONECT   11   10   12   13   22                                             
CONECT   12   11   66                                                       
CONECT   13   11   14   67   68                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   69                                                       
CONECT   18   16   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   70                                                       
CONECT   22   18   23   11                                                  
CONECT   23   22   71                                                       
CONECT   24   10   25                                                       
CONECT   25   24   26   31   72                                             
CONECT   26   25   27   73   74                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   75   76   77                                             
CONECT   30   28                                                            
CONECT   31   25   32    7   78                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40   79                                             
CONECT   36   35   37   80                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   35   81                                             
CONECT   41   40   82   83   84                                             
CONECT   42    5   43                                                       
CONECT   43   42   44   45   85                                             
CONECT   44   43   86   87   88                                             
CONECT   45   43   46   47    3                                             
CONECT   46   45   89                                                       
CONECT   47   45   48   49   90                                             
CONECT   48   47   91   92   93                                             
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54   94                                             
CONECT   53   52   95   96   97                                             
CONECT   54   52   98   99  100                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   17                                                            
CONECT   70   21                                                            
CONECT   71   23                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   48                                                            
CONECT   92   48                                                            
CONECT   93   48                                                            
CONECT   94   52                                                            
CONECT   95   53                                                            
CONECT   96   53                                                            
CONECT   97   53                                                            
CONECT   98   54                                                            
CONECT   99   54                                                            
CONECT  100   54                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  206    0
END

RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
    2.7758    0.0745   -2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059   -0.0432   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    0.6854   -0.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6690    1.7737    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509    1.3389    1.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1921    0.4812    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.3745    0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8288   -0.9834    0.9509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5656   -0.8518    2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.4897    0.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1977   -3.0262    0.4714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6254   -3.2773   -0.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -3.3331    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -4.7646    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117   -5.2997   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -5.5304    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -6.6358    1.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -4.9195    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -5.6825    3.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -5.2609    3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -6.8605    3.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -3.7881    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -3.4198    2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -0.9765   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.1550   -0.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1080    0.3271   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4890    0.3141   -2.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    1.1624   -1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8423    0.9462   -2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460    2.0905   -1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    0.5338   -0.9232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1220    1.8763   -1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    2.3599   -2.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.5360   -3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    3.7674   -2.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7069    3.9980   -4.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    5.3570   -4.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    5.9821   -5.9416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    6.2703   -2.9437 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    4.7929   -1.8602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0875    4.6415   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    0.5635    2.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.5197    2.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8129   -0.1356    3.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1832    1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1093   -1.3452    0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -0.6700    1.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5185   -1.9110    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.3240    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    0.7198    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686    0.1169   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    1.7760    0.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0289    1.9190   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732    1.4247    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.3189   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    1.1525   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -0.5018   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    1.1720   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    2.6011    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    2.1874   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    2.2088    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    1.1312    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.7391    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.0337    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692   -1.3798    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -4.2167   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -2.7910    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -2.9039   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564   -7.0698    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -7.7712    3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6368    3.9666   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2426    4.9366   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8108    1.5635    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -1.2065    3.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020    0.1312    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    0.3185    4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -1.5585    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -1.0366   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -2.4736    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -2.6376    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -1.7729    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    2.7668    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505    1.9018   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1977    1.4036    1.1771 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
(3R)-3-[(2R,3R,4R,5R,6R)-6-[(Acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2-methylpropanoyl)oxy]ethyl]oxan-2-yl]oxy}-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylate	Generator
(3R)-3-[(2R,3R,4R,5R,6R)-6-[(Acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2-methylpropanoyl)oxy]ethyl]oxan-2-yl]oxy}-5-(5-methyl-2-sulphanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylate	Generator
(3R)-3-[(2R,3R,4R,5R,6R)-6-[(Acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2-methylpropanoyl)oxy]ethyl]oxan-2-yl]oxy}-5-(5-methyl-2-sulphanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid	Generator

Chemical Formula

C₃₃H₄₆N₂O₁₇S₂

Average Mass

806.8500 Da

Monoisotopic Mass

806.22379 Da

IUPAC Name

(3R)-3-[(2R,3R,4R,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2-methylpropanoyl)oxy]ethyl]oxan-2-yl]oxy}-5-[(4S,5R)-5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyloxy]oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H](COC(C)=O)[C@H]2OC(=O)C2NC(=S)SC2C)[C@]2(O)CC(=O)C(=N)C(C(O)=O)=C2O)O[C@@H](C)[C@]1(O)[C@H](C)OC(=O)C(C)C

InChI Identifier

InChI=1S/C33H46N2O17S2/c1-11(2)29(42)49-14(5)33(45)13(4)48-19(8-18(33)46-7)51-25-23(38)27(32(44)9-16(37)21(34)20(26(32)39)28(40)41)50-17(10-47-15(6)36)24(25)52-30(43)22-12(3)54-31(53)35-22/h11-14,17-19,22-25,27,34,38-39,44-45H,8-10H2,1-7H3,(H,35,53)(H,40,41)/t12?,13-,14-,17+,18-,19+,22?,23+,24+,25+,27+,32-,33-/m0/s1

InChI Key

BCZLWJHLCJBVMM-TXUMZDCISA-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	3192491
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	0.7	ALOGPS
logP	0.024	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	286.99 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	196.82 m³·mol⁻¹	ChemAxon
Polarizability	79.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021343

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Argoudelis AD, Baczynskyj L, Mizsak SA, Shilliday FB: O-demethylpaulomycins A and B, U-77,802 and U-77,803, paulomenols A and B, new metabolites produced by Streptomyces paulus. J Antibiot (Tokyo). 1988 Oct;41(10):1316-30. doi: 10.7164/antibiotics.41.1316. [PubMed:3192491 ]

Showing NP-Card for U-77,803 (NP0020974)

MOL for NP0020974 (U-77,803)

3D MOL for NP0020974 (U-77,803)

3D SDF for NP0020974 (U-77,803)

3D-SDF for NP0020974 (U-77,803)

PDB for NP0020974 (U-77,803)

3D PDB for NP0020974 (U-77,803)

SMILES for NP0020974 (U-77,803)

INCHI for NP0020974 (U-77,803)

Structure for NP0020974 (U-77,803)

3D Structure for NP0020974 (U-77,803)