NP-MRD: Showing NP-Card for Azinomycin B (NP0021263)

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Record Information

Version

1.0

Created at

2021-01-06 06:31:56 UTC

Updated at

2021-07-15 17:35:53 UTC

NP-MRD ID

NP0021263

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Azinomycin B

Provided By

NPAtlas

Description

Azinomycin B is found in Streptomyces sahachiroi and Streptomyces sp.. It was first documented in 1986 (PMID: 3829181). Based on a literature review very few articles have been published on 2-[(2E,3R,4R,5S)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]Hexan-2-ylidene]-2-{[(2S)-1-hydroxy-2-[(E)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-[(2S)-2-methyloxiran-2-yl]ethylidene]amino}-N-[(1E)-1-hydroxy-3-oxobut-1-en-2-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107583D          

 78 82  0  0  0  0            999 V2000
    0.3084    7.2707    1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    5.9972    1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.9438    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.7303    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    2.6605    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    1.3636    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    0.7708    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.7368    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -0.4799    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7396   -0.4417   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.6533   -1.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -1.5964   -1.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.0165   -2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -3.4828   -3.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -3.8775   -3.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -4.4246   -2.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -5.8087   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -6.4292   -3.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -7.8109   -3.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -6.6259   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -8.0581   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -6.0296   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -1.2850   -3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.1197   -3.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3030    1.0101   -3.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.3433   -3.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    3.1937   -4.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    2.8276   -2.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697    0.2181   -4.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4761   -0.3461   -3.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -0.6524   -5.1410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5900   -1.8925   -5.4872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6836   -1.8271   -4.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.4272    1.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7599   -0.7656    2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -2.5310    1.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3659   -2.7452    0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    2.8559    2.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    1.8080    3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    1.9229    4.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    3.1593    5.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    4.2186    4.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.5511    5.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    4.0769    3.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    5.1260    2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    7.9835    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    7.5535    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    7.3465    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    3.5721    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -0.8802   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.4199   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -4.1174   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -5.9452   -4.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -8.4335   -3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -8.6494   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -8.4642   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -8.3805   -3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    0.5347   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    3.6215   -5.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    4.0841   -3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.6808   -4.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    1.2401   -4.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598   -0.0747   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -0.2589   -5.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -2.5701   -6.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -2.1051   -5.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.6777    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -1.3950    2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    0.2422    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -2.5490    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -2.8500    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    0.8388    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    1.0894    5.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    3.2597    6.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    6.2440    4.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    5.9484    5.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    5.3590    6.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    6.0715    3.4213 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 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  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45  3  1  0  0  0  0
 33 23  1  0  0  0  0
 37 34  1  0  0  0  0
 44 38  1  0  0  0  0
 33 31  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
  9 50  1  6  0  0  0
 12 51  1  0  0  0  0
 16 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
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 24 58  1  1  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
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 29 62  1  6  0  0  0
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 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 45 78  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    0.3084    7.2707    1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    5.9972    1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.9438    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.7303    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    2.6605    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    1.3636    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    0.7708    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.7368    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -0.4799    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7396   -0.4417   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.6533   -1.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -1.5964   -1.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.0165   -2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -3.4828   -3.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -3.8775   -3.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -4.4246   -2.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -5.8087   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -6.4292   -3.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -7.8109   -3.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -6.6259   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -8.0581   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -6.0296   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -1.2850   -3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.1197   -3.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3030    1.0101   -3.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.3433   -3.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    3.1937   -4.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    2.8276   -2.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697    0.2181   -4.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0035   -0.6524   -5.1410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5900   -1.8925   -5.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -1.8271   -4.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.4272    1.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7599   -0.7656    2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -2.5310    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -2.7452    0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0522    1.8080    3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    1.9229    4.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    3.1593    5.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    4.2186    4.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.5511    5.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    4.0769    3.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    5.1260    2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    7.9835    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3598   -0.0747   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -0.2589   -5.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -2.5701   -6.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -2.1051   -5.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.6777    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1596    0.2422    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -2.5490    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -2.8500    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    0.8388    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    1.0894    5.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    3.2597    6.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    6.2440    4.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    5.9484    5.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    5.3590    6.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    6.0715    3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 13 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
  9 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
  5 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45  3  1  0
 33 23  1  0
 37 34  1  0
 44 38  1  0
 33 31  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  6
 12 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  1
 27 59  1  0
 27 60  1  0
 27 61  1  0
 29 62  1  6
 30 63  1  0
 31 64  1  6
 32 65  1  0
 32 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 36 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 43 75  1  0
 43 76  1  0
 43 77  1  0
 45 78  1  0
M  END


  Mrv1652307042107583D          

 78 82  0  0  0  0            999 V2000
    0.3084    7.2707    1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    5.9972    1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.9438    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.7303    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    2.6605    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    1.3636    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    0.7708    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.7368    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -0.4799    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7396   -0.4417   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.6533   -1.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -1.5964   -1.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.0165   -2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -3.4828   -3.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -3.8775   -3.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -4.4246   -2.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -5.8087   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -6.4292   -3.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -7.8109   -3.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -6.6259   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -8.0581   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -6.0296   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -1.2850   -3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.1197   -3.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3030    1.0101   -3.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.3433   -3.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    3.1937   -4.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    2.8276   -2.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697    0.2181   -4.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4761   -0.3461   -3.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -0.6524   -5.1410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5900   -1.8925   -5.4872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6836   -1.8271   -4.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.4272    1.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7599   -0.7656    2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -2.5310    1.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3659   -2.7452    0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    2.8559    2.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    1.8080    3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    1.9229    4.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    3.1593    5.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    4.2186    4.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.5511    5.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    4.0769    3.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    5.1260    2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    7.9835    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    7.5535    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    7.3465    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    3.5721    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -0.8802   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.4199   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -4.1174   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -5.9452   -4.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -8.4335   -3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -8.6494   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -8.4642   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -8.3805   -3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    0.5347   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    3.6215   -5.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    4.0841   -3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.6808   -4.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    1.2401   -4.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598   -0.0747   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -0.2589   -5.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -2.5701   -6.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -2.1051   -5.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.6777    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -1.3950    2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    0.2422    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -2.5490    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -2.8500    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    0.8388    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    1.0894    5.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    3.2597    6.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    6.2440    4.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    5.9484    5.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    5.3590    6.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    6.0715    3.4213 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 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  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45  3  1  0  0  0  0
 33 23  1  0  0  0  0
 37 34  1  0  0  0  0
 44 38  1  0  0  0  0
 33 31  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
  9 50  1  6  0  0  0
 12 51  1  0  0  0  0
 16 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 24 58  1  1  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 29 62  1  6  0  0  0
 30 63  1  0  0  0  0
 31 64  1  6  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
 41 74  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 45 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021263

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C([H])=C(\N([H])C(=O)C(\N([H])C(=O)[C@@]([H])(OC(=O)C1=C2C([H])=C([H])C([H])=C(C2=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[H])[C@]1(OC1([H])[H])C([H])([H])[H])=C1/N2C([H])([H])[C@@]2([H])[C@@]([H])(O[H])[C@]1([H])OC(=O)C([H])([H])[H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12+,24-23+/t22-,25+,26+,27+,31-,34?/m0/s1

> <INCHI_KEY>
QIKVYJOCQXXRSJ-TWEUQPGKSA-N

> <FORMULA>
C31H33N3O11

> <MOLECULAR_WEIGHT>
623.615

> <EXACT_MASS>
623.211508895

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.844235206683614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(S)-({[(2E,3R,4R,5S)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]({[(1E)-1-hydroxy-3-oxobut-1-en-2-yl]carbamoyl})methyl}carbamoyl)[(2S)-2-methyloxiran-2-yl]methyl 3-methoxy-5-methylnaphthalene-1-carboxylate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
-0.08771328933333256

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.644239097308516

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.324495427457428

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4946088418989776

> <JCHEM_POLAR_SURFACE_AREA>
193.09999999999997

> <JCHEM_REFRACTIVITY>
157.796

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-({[(2E,3R,4R,5S)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]({[(1E)-1-hydroxy-3-oxobut-1-en-2-yl]carbamoyl})methyl}carbamoyl)[(2S)-2-methyloxiran-2-yl]methyl 3-methoxy-5-methylnaphthalene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    0.3084    7.2707    1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    5.9972    1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.9438    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.7303    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    2.6605    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    1.3636    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    0.7708    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.7368    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -0.4799    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7396   -0.4417   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.6533   -1.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -1.5964   -1.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.0165   -2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -3.4828   -3.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -3.8775   -3.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -4.4246   -2.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -5.8087   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -6.4292   -3.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -7.8109   -3.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -6.6259   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -8.0581   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -6.0296   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -1.2850   -3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.1197   -3.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3030    1.0101   -3.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.3433   -3.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    3.1937   -4.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    2.8276   -2.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697    0.2181   -4.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4761   -0.3461   -3.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6836   -1.8271   -4.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.4272    1.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7599   -0.7656    2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -2.5310    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -2.7452    0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    2.8559    2.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    1.8080    3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    1.9229    4.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    3.1593    5.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    4.2186    4.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.5511    5.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    4.0769    3.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    5.1260    2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    7.9835    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    7.5535    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    7.3465    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    3.5721    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -0.8802   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.4199   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -4.1174   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -5.9452   -4.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -8.4335   -3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -8.6494   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -8.4642   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -8.3805   -3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    0.5347   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4015    2.6808   -4.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    1.2401   -4.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598   -0.0747   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -0.2589   -5.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -2.5701   -6.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -2.1051   -5.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.6777    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -1.3950    2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    0.2422    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -2.5490    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -2.8500    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    0.8388    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    1.0894    5.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    3.2597    6.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    6.2440    4.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    5.9484    5.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    5.3590    6.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    6.0715    3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  8  1  0
  8  9  1  0
  9 10  1  0
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  9 34  1  0
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 33 23  1  0
 37 34  1  0
 44 38  1  0
 33 31  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  6
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 24 58  1  1
 27 59  1  0
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 31 64  1  6
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 35 67  1  0
 35 68  1  0
 35 69  1  0
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 36 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 43 75  1  0
 43 76  1  0
 43 77  1  0
 45 78  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       0.308   7.271   1.683  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.360   5.997   1.116  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.049   4.944   1.703  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.042   3.730   1.058  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.726   2.660   1.620  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.767   1.364   0.949  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.776   0.771   0.557  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.548   0.737   0.738  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.327  -0.480   0.118  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.740  -0.442  -0.953  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.243   0.653  -1.118  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.056  -1.596  -1.633  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.916  -2.017  -2.627  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.896  -3.483  -3.002  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.673  -3.878  -3.911  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.078  -4.425  -2.406  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.015  -5.809  -2.699  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.737  -6.429  -3.599  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.621  -7.811  -3.833  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.055  -6.626  -1.929  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.119  -8.058  -2.106  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.663  -6.030  -1.054  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.801  -1.285  -3.291  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.095   0.120  -3.155  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.303   1.010  -3.931  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.143   2.343  -3.638  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.293   3.194  -4.499  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.712   2.828  -2.656  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.470   0.218  -4.004  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.476  -0.346  -3.271  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.003  -0.652  -5.141  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.590  -1.893  -5.487  0.00  0.00           C+0
HETATM   33  N   UNK     0      -3.684  -1.827  -4.312  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.101  -1.427   1.260  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.760  -0.766   2.449  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.863  -2.531   1.612  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.366  -2.745   0.987  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.391   2.856   2.809  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.052   1.808   3.388  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.720   1.923   4.588  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.723   3.159   5.242  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.057   4.219   4.662  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.060   5.551   5.382  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.402   4.077   3.469  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.723   5.126   2.904  0.00  0.00           C+0
HETATM   46  H   UNK     0       0.049   7.984   0.852  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.267   7.553   2.142  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.469   7.346   2.475  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.518   3.572   0.109  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.291  -0.880  -0.265  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.412  -2.420  -1.273  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.416  -4.117  -1.642  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.465  -5.945  -4.223  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.412  -8.434  -3.639  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.796  -8.649  -1.872  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.883  -8.464  -1.368  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.465  -8.380  -3.122  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.479   0.535  -2.238  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.897   3.622  -5.352  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.899   4.084  -3.923  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.402   2.681  -4.878  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.566   1.240  -4.301  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.360  -0.075  -2.309  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.179  -0.259  -5.787  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.177  -2.570  -6.252  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.665  -2.105  -5.272  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.009  -0.678   3.247  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.589  -1.395   2.847  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.160   0.242   2.238  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.806  -2.549   1.019  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.004  -2.850   2.662  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.049   0.839   2.864  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.233   1.089   5.031  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.241   3.260   6.189  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.773   6.244   4.913  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.018   5.948   5.430  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.344   5.359   6.433  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.732   6.072   3.421  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   34   50                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   51                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   52                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19   53                                                  
CONECT   19   18   54                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20   55   56   57                                             
CONECT   22   20                                                            
CONECT   23   13   24   33                                                  
CONECT   24   23   25   29   58                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   59   60   61                                             
CONECT   28   26                                                            
CONECT   29   24   30   31   62                                             
CONECT   30   29   63                                                       
CONECT   31   29   32   33   64                                             
CONECT   32   31   33   65   66                                             
CONECT   33   32   23   31                                                  
CONECT   34    9   35   36   37                                             
CONECT   35   34   67   68   69                                             
CONECT   36   34   37   70   71                                             
CONECT   37   36   34                                                       
CONECT   38    5   39   44                                                  
CONECT   39   38   40   72                                                  
CONECT   40   39   41   73                                                  
CONECT   41   40   42   74                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   75   76   77                                             
CONECT   44   42   45   38                                                  
CONECT   45   44    3   78                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    9                                                            
CONECT   51   12                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   24                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
CONECT   75   43                                                            
CONECT   76   43                                                            
CONECT   77   43                                                            
CONECT   78   45                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    0.3084    7.2707    1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    5.9972    1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.9438    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.7303    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    2.6605    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    1.3636    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    0.7708    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.7368    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -0.4799    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7396   -0.4417   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.6533   -1.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -1.5964   -1.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.0165   -2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -3.4828   -3.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -3.8775   -3.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -4.4246   -2.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -5.8087   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -6.4292   -3.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -7.8109   -3.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -6.6259   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -8.0581   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -6.0296   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -1.2850   -3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.1197   -3.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3030    1.0101   -3.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.3433   -3.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    3.1937   -4.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    2.8276   -2.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697    0.2181   -4.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4761   -0.3461   -3.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -0.6524   -5.1410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5900   -1.8925   -5.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -1.8271   -4.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.4272    1.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7599   -0.7656    2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -2.5310    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -2.7452    0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    2.8559    2.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    1.8080    3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    1.9229    4.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    3.1593    5.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    4.2186    4.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.5511    5.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    4.0769    3.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    5.1260    2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    7.9835    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    7.5535    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    7.3465    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    3.5721    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -0.8802   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.4199   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -4.1174   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -5.9452   -4.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -8.4335   -3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -8.6494   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -8.4642   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -8.3805   -3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    0.5347   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    3.6215   -5.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    4.0841   -3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.6808   -4.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    1.2401   -4.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598   -0.0747   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -0.2589   -5.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -2.5701   -6.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -2.1051   -5.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.6777    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -1.3950    2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    0.2422    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -2.5490    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -2.8500    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    0.8388    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    1.0894    5.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    3.2597    6.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    6.2440    4.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    5.9484    5.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    5.3590    6.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    6.0715    3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 13 23  2  0
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  9 34  1  0
 34 35  1  1
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 36 37  1  0
  5 38  2  0
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  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  6
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 43 75  1  0
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 43 77  1  0
 45 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(2E,3R,4R,5S)-3-(Acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-{[(2S)-1-hydroxy-2-[(e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-[(2S)-2-methyloxiran-2-yl]ethylidene]amino}-N-[(1E)-1-hydroxy-3-oxobut-1-en-2-yl]ethanimidate	Generator

Chemical Formula

C₃₁H₃₃N₃O₁₁

Average Mass

623.6150 Da

Monoisotopic Mass

623.21151 Da

IUPAC Name

(S)-({[(2E,3R,4R,5S)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]({[(1E)-1-hydroxy-3-oxobut-1-en-2-yl]carbamoyl})methyl}carbamoyl)[(2S)-2-methyloxiran-2-yl]methyl 3-methoxy-5-methylnaphthalene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C(=O)O[C@H](C(=O)N\C(C(=O)N\C(=C\O)C(C)=O)=C2/[C@@H](OC(C)=O)[C@H](O)[C@@H]3CN23)[C@]2(C)CO2)=C2C=CC=C(C)C2=C1

InChI Identifier

InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12+,24-23+/t22-,25+,26+,27+,31-,34?/m0/s1

InChI Key

QIKVYJOCQXXRSJ-TWEUQPGKSA-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 sahachiroi	Bacteria	KNApSAcK
Streptomyces sp.	NPAtlas	3829181

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. WK-2057	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.22	ALOGPS
logP	-0.088	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.32	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.1 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	157.8 m³·mol⁻¹	ChemAxon
Polarizability	63.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011599

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2297386

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3032396

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yokoi K, Nagaoka K, Nakashima T: Azinomycins A and B, new antitumor antibiotics. II. Chemical structures. Chem Pharm Bull (Tokyo). 1986 Nov;34(11):4554-61. doi: 10.1248/cpb.34.4554. [PubMed:3829181 ]

Showing NP-Card for Azinomycin B (NP0021263)

MOL for NP0021263 (Azinomycin B)

3D MOL for NP0021263 (Azinomycin B)

3D SDF for NP0021263 (Azinomycin B)

3D-SDF for NP0021263 (Azinomycin B)

PDB for NP0021263 (Azinomycin B)

3D PDB for NP0021263 (Azinomycin B)

SMILES for NP0021263 (Azinomycin B)

INCHI for NP0021263 (Azinomycin B)

Structure for NP0021263 (Azinomycin B)

3D Structure for NP0021263 (Azinomycin B)