NP-MRD: Showing NP-Card for Saframycin A (NP0021771)

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Record Information

Version

2.0

Created at

2021-01-06 07:02:27 UTC

Updated at

2021-07-15 17:37:14 UTC

NP-MRD ID

NP0021771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saframycin A

Provided By

NPAtlas

Description

Saframycin A is found in Streptomyces, Streptomyces lavendulae and Streptomyces lavendulae No. 314. Based on a literature review very few articles have been published on N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-oxopropanamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105183D          

 71 75  0  0  0  0            999 V2000
    2.7932    4.3062   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    3.3559   -1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    2.1782   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    2.1798    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    3.4325    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.9665    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    0.9817    2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -0.2469    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.2611   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.9884   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    1.0723   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -1.4616   -0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8978   -1.5027   -0.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0981   -0.8878   -1.9146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3099   -1.2469   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -1.1519   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -1.5776   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.5278    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -2.0638   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.4595   -0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -1.5792   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -2.1426   -2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -2.6346   -3.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.7260   -2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.7926   -3.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.6404    0.7205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7278    0.8596    0.8590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9398    1.4960    1.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    2.9134    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    3.6063    1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    3.6447    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    5.1146    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    3.0518    1.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.0396    0.5066 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0875   -2.0098    1.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1535   -3.1373    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -4.0499    1.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.4475    1.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4271   -1.4279    1.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8872   -2.5800   -0.1839 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.6109   -3.8513   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    3.8832   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    4.5928   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    5.2485   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126    3.1135    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    3.8472    2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    4.1169    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.5993   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -2.5984   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -1.4015   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    0.2028   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5144   -0.8120   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2036   -2.1863   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -1.0858    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751   -2.8686   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -1.8479   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -3.5754   -3.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -1.0721    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    1.1056    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.3693   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    1.0024    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    5.3675    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    5.5731    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    5.5322    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.5335    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -3.4005    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -1.1302    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -1.8272    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -4.4351   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -4.4626   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -3.8201   -1.8233 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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  3  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 10  3  1  0  0  0  0
 40 12  1  0  0  0  0
 39  8  1  0  0  0  0
 34 13  1  0  0  0  0
 24 15  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
 12 48  1  6  0  0  0
 13 49  1  1  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 26 58  1  1  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 35 65  1  1  0  0  0
 38 66  1  1  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 41 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
    2.7932    4.3062   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    3.3559   -1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    2.1782   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    2.1798    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    3.4325    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.9665    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    0.9817    2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -0.2469    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.2611   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.9884   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    1.0723   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -1.4616   -0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8978   -1.5027   -0.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0981   -0.8878   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.2469   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -1.1519   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -1.5776   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.5278    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -2.0638   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.4595   -0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -1.5792   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -2.1426   -2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -2.6346   -3.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.7260   -2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.7926   -3.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.6404    0.7205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7278    0.8596    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1535   -3.1373    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8872   -2.5800   -0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8233    3.8832   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0341    5.2485   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126    3.1135    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    3.8472    2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    4.1169    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.5993   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -2.5984   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -1.4015   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    0.2028   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5415   -4.4626   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -3.8201   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  2  0
  4  5  1  0
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 26 58  1  1
 27 59  1  0
 27 60  1  0
 28 61  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 35 65  1  1
 38 66  1  1
 39 67  1  0
 39 68  1  0
 41 69  1  0
 41 70  1  0
 41 71  1  0
M  END


  Mrv1652306242105183D          

 71 75  0  0  0  0            999 V2000
    2.7932    4.3062   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    3.3559   -1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    2.1782   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    2.1798    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    3.4325    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.9665    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    0.9817    2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -0.2469    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.2611   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.9884   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    1.0723   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -1.4616   -0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8978   -1.5027   -0.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0981   -0.8878   -1.9146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3099   -1.2469   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -1.1519   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -1.5776   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.5278    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -2.0638   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.4595   -0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -1.5792   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -2.1426   -2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -2.6346   -3.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.7260   -2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.7926   -3.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.6404    0.7205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7278    0.8596    0.8590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9398    1.4960    1.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    2.9134    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    3.6063    1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    3.6447    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    5.1146    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    3.0518    1.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.0396    0.5066 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0875   -2.0098    1.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1535   -3.1373    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -4.0499    1.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.4475    1.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4271   -1.4279    1.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8872   -2.5800   -0.1839 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.6109   -3.8513   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    3.8832   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    4.5928   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    5.2485   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126    3.1135    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    3.8472    2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    4.1169    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.5993   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -2.5984   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -1.4015   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    0.2028   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5144   -0.8120   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2036   -2.1863   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -1.0858    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751   -2.8686   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -1.8479   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -3.5754   -3.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -1.0721    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    1.1056    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.3693   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    1.0024    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    5.3675    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    5.5731    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    5.5322    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.5335    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -3.4005    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -1.1302    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -1.8272    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -4.4351   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -4.4626   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -3.8201   -1.8233 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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  3  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 10  3  1  0  0  0  0
 40 12  1  0  0  0  0
 39  8  1  0  0  0  0
 34 13  1  0  0  0  0
 24 15  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
 12 48  1  6  0  0  0
 13 49  1  1  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 26 58  1  1  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 35 65  1  1  0  0  0
 38 66  1  1  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 41 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C(=O)C([H])([H])[H])C([H])([H])[C@]1([H])N2[C@@]([H])(C#N)[C@@]3([H])N(C([H])([H])[H])[C@]([H])(C4=C(C(=O)C(=C(OC([H])([H])[H])C4=O)C([H])([H])[H])C3([H])[H])[C@]2([H])C([H])([H])C2=C1C(=O)C(OC([H])([H])[H])=C(C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16-,17-,18-,19-,22-/m0/s1

> <INCHI_KEY>
JNEGMBHBUAJRSX-SHUHUVMISA-N

> <FORMULA>
C29H30N4O8

> <MOLECULAR_WEIGHT>
562.579

> <EXACT_MASS>
562.206363942

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.284993920969825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-oxopropanamide

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.4737442820000014

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.169550501417266

> <JCHEM_PKA_STRONGEST_BASIC>
1.6104624948649437

> <JCHEM_POLAR_SURFACE_AREA>
163.17999999999995

> <JCHEM_REFRACTIVITY>
147.46879999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-oxopropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
    2.7932    4.3062   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    3.3559   -1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    2.1782   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    2.1798    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    3.4325    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.9665    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    0.9817    2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -0.2469    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.2611   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.9884   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    1.0723   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -1.4616   -0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8978   -1.5027   -0.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0981   -0.8878   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.2469   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -1.1519   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -1.5776   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.5278    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -2.0638   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.4595   -0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -1.5792   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -2.1426   -2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -2.6346   -3.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.7260   -2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.7926   -3.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.6404    0.7205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7278    0.8596    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    1.4960    1.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    2.9134    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    3.6063    1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    3.6447    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    5.1146    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    3.0518    1.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.0396    0.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -2.0098    1.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1535   -3.1373    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -4.0499    1.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.4475    1.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4271   -1.4279    1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -2.5800   -0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -3.8513   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    3.8832   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    4.5928   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    5.2485   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126    3.1135    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    3.8472    2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    4.1169    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.5993   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -2.5984   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -1.4015   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    0.2028   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5144   -0.8120   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2036   -2.1863   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -1.0858    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751   -2.8686   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -1.8479   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -3.5754   -3.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -1.0721    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    1.1056    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.3693   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    1.0024    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    5.3675    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    5.5731    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    5.5322    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.5335    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -3.4005    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -1.1302    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -1.8272    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -4.4351   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -4.4626   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -3.8201   -1.8233 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  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
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 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 16 26  1  0
 26 27  1  0
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 29 30  2  0
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 31 32  1  0
 31 33  2  0
 26 34  1  0
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 10  3  1  0
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 39  8  1  0
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 35 65  1  1
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 39 68  1  0
 41 69  1  0
 41 70  1  0
 41 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.793   4.306  -1.170  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.855   3.356  -1.298  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.739   2.178  -0.563  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.196   2.180   0.679  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.810   3.433   1.230  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.087   0.967   1.464  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.523   0.982   2.637  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.470  -0.247   0.872  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.011  -0.261  -0.363  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.135   0.988  -1.142  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.729   1.072  -2.323  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.389  -1.462  -0.980  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.898  -1.503  -0.809  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.098  -0.888  -1.915  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.310  -1.247  -1.595  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.668  -1.152  -0.324  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.053  -1.578  -0.019  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.466  -1.528   1.161  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.966  -2.064  -1.056  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.262  -2.459  -0.752  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.283  -1.579  -0.362  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.586  -2.143  -2.317  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.509  -2.635  -3.371  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.216  -1.726  -2.617  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.826  -1.793  -3.813  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.746  -0.640   0.721  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.728   0.860   0.859  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.940   1.496   1.192  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.946   2.913   1.327  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.899   3.606   1.156  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.166   3.645   1.671  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.173   5.115   1.811  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.265   3.052   1.862  0.00  0.00           O+0
HETATM   34  N   UNK     0       0.612  -1.040   0.507  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.087  -2.010   1.434  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.154  -3.137   1.497  0.00  0.00           C+0
HETATM   37  N   UNK     0      -0.580  -4.050   1.538  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.499  -2.447   1.182  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.427  -1.428   1.797  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.887  -2.580  -0.184  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.611  -3.851  -0.773  0.00  0.00           C+0
HETATM   42  H   UNK     0       1.823   3.883  -1.487  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.662   4.593  -0.087  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.034   5.248  -1.694  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.813   3.114   1.640  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.241   3.847   2.064  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.021   4.117   0.411  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.706  -1.599  -2.033  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.590  -2.598  -0.809  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.426  -1.401  -2.852  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.145   0.203  -2.001  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.514  -0.812  -1.106  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.204  -2.186  -0.225  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.074  -1.086   0.615  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.475  -2.869  -2.908  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.706  -1.848  -4.146  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.143  -3.575  -3.841  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.109  -1.072   1.688  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.060   1.106   1.652  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.294   1.369  -0.050  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.821   1.002   1.345  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.414   5.367   2.876  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.992   5.573   1.206  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.217   5.532   1.488  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.074  -1.534   2.453  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.656  -3.401   1.719  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.115  -1.130   2.814  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.473  -1.827   1.819  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.842  -4.435  -0.188  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.542  -4.463  -0.709  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.317  -3.820  -1.823  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   45   46   47                                             
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   39                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11    3                                                  
CONECT   11   10                                                            
CONECT   12    9   13   40   48                                             
CONECT   13   12   14   34   49                                             
CONECT   14   13   15   50   51                                             
CONECT   15   14   16   24                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   52   53   54                                             
CONECT   22   19   23   24                                                  
CONECT   23   22   55   56   57                                             
CONECT   24   22   25   15                                                  
CONECT   25   24                                                            
CONECT   26   16   27   34   58                                             
CONECT   27   26   28   59   60                                             
CONECT   28   27   29   61                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31   62   63   64                                             
CONECT   33   31                                                            
CONECT   34   26   35   13                                                  
CONECT   35   34   36   38   65                                             
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40   66                                             
CONECT   39   38    8   67   68                                             
CONECT   40   38   41   12                                                  
CONECT   41   40   69   70   71                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   35                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   39                                                            
CONECT   69   41                                                            
CONECT   70   41                                                            
CONECT   71   41                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END

RDKit          3D

71 75  0  0  0  0  0  0  0  0999 V2000
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    4.8097    3.4325    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.9665    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4704   -0.2469    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.2611   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.9884   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    1.0723   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -1.4616   -0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8978   -1.5027   -0.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0981   -0.8878   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.2469   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2620   -2.4595   -0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5086   -2.6346   -3.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1733    5.1146    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0875   -2.0098    1.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1535   -3.1373    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -4.0499    1.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.4475    1.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4271   -1.4279    1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -2.5800   -0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -3.8513   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    3.8832   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    4.5928   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    5.2485   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126    3.1135    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    3.8472    2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    4.1169    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.5993   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -2.5984   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -1.4015   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    0.2028   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5144   -0.8120   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2036   -2.1863   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7059   -1.8479   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -3.5754   -3.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0596    1.1056    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.3693   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    1.0024    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    5.3675    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    5.5731    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    5.5322    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.5335    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -3.4005    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -1.1302    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -1.8272    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -4.4351   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -4.4626   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -3.8201   -1.8233 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  3  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 10  3  1  0
 40 12  1  0
 39  8  1  0
 34 13  1  0
 24 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
 12 48  1  6
 13 49  1  1
 14 50  1  0
 14 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  1
 27 59  1  0
 27 60  1  0
 28 61  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 35 65  1  1
 38 66  1  1
 39 67  1  0
 39 68  1  0
 41 69  1  0
 41 70  1  0
 41 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
21-Cyanosaframycin b	MeSH

Chemical Formula

C₂₉H₃₀N₄O₈

Average Mass

562.5790 Da

Monoisotopic Mass

562.20636 Da

IUPAC Name

N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-oxopropanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C2=C([C@H](CNC(=O)C(C)=O)N3[C@@H](C2)[C@@H]2N(C)[C@@H](CC4=C2C(=O)C(OC)=C(C)C4=O)[C@@H]3C#N)C1=O

InChI Identifier

InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16-,17-,18-,19-,22-/m0/s1

InChI Key

JNEGMBHBUAJRSX-SHUHUVMISA-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	591455
Streptomyces lavendulae	LOTUS Database	35616633
Streptomyces lavendulae No. 314	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.58	ALOGPS
logP	0.47	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	1.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	163.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	147.47 m³·mol⁻¹	ChemAxon
Polarizability	55.28 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	No	ChemAxon

External Links

NPAtlas ID

NPA020292

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16738394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100594

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Saframycin A (NP0021771)

MOL for NP0021771 (Saframycin A)

3D MOL for NP0021771 (Saframycin A)

3D SDF for NP0021771 (Saframycin A)

3D-SDF for NP0021771 (Saframycin A)

PDB for NP0021771 (Saframycin A)

3D PDB for NP0021771 (Saframycin A)

SMILES for NP0021771 (Saframycin A)

INCHI for NP0021771 (Saframycin A)

Structure for NP0021771 (Saframycin A)

3D Structure for NP0021771 (Saframycin A)