NP-MRD: Showing NP-Card for Inosamycin A (NP0021330)

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Record Information

Version

2.0

Created at

2021-01-06 06:35:40 UTC

Updated at

2021-07-15 17:36:04 UTC

NP-MRD ID

NP0021330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Inosamycin A

Provided By

NPAtlas

Description

Inosamycin A is found in Streptomyces, Streptomyces hygroscopicus and Streptomyces hygroscopicus No.J296-21 (ATCC 39150). Inosamycin A was first documented in 1985 (PMID: 4066486). Based on a literature review very few articles have been published on Inosamycin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107593D          

 87 90  0  0  0  0            999 V2000
   -5.1437    3.3469   -1.0266 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3461    2.7948    0.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1664    1.5245    0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5966    0.5309   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.1340   -0.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8363   -0.9264   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.6244   -1.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1173   -0.7970   -2.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9720   -0.5370   -3.7767 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5347   -2.2404   -3.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3186   -3.0817   -3.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7955   -3.3146   -4.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -2.5552   -2.1606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6628   -3.6548   -1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.5480   -1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4546   -0.7353   -0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.8128    0.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0246    0.4532    0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.7100    1.4765 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5329    2.1851    1.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5400    2.7585    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.0484    0.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4848   -0.1162    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    0.3458    0.1049 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0517    1.4483    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    1.0348    1.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5631    2.1261    2.4219 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9842    3.3129    1.7400 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.2543    0.7242    0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3784    1.8481   -0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269   -0.4229   -0.3981 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5680   -1.5403    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -0.7744   -0.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9312   -1.3368   -1.5221 N   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7996   -2.0272    1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070   -0.1426    1.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4056    0.1629    3.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403    1.0276    1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8880    0.6003    1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    2.8600   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673    3.4826   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    2.5998    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9656    3.5342    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1220    1.8130   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    1.0042   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    0.4461   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7953   -3.4183   -4.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8334    2.6547    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    2.3043    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    2.5101   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    0.5127   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    0.7301   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    0.1087    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    2.3898    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    1.7465    3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003    3.1750    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    3.5593    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104    0.5639    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    1.7993   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -0.2399   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168   -2.3239   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -1.6182    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222   -2.1856   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -0.6368   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.7540   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.9364    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    0.5115    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -2.0968    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -1.5417    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -1.0602    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256    0.0891    4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533    1.9231    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0185    0.0606    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  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
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 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 41  3  1  0  0  0  0
 15  7  1  0  0  0  0
 35 17  1  0  0  0  0
 33 24  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
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M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -5.1437    3.3469   -1.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461    2.7948    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664    1.5245    0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5966    0.5309   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.1340   -0.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8363   -0.9264   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.6244   -1.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1173   -0.7970   -2.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9720   -0.5370   -3.7767 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5582    2.3043    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    2.5101   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    0.5127   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    0.7301   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    0.1087    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    2.3898    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    1.7465    3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003    3.1750    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    3.5593    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104    0.5639    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    1.7993   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -0.2399   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168   -2.3239   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -1.6182    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222   -2.1856   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -0.6368   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.7540   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.9364    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    0.5115    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -2.0968    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -1.5417    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -1.0602    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256    0.0891    4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533    1.9231    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0185    0.0606    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
  5 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
 15  7  1  0
 35 17  1  0
 33 24  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  6
  5 48  1  1
  7 49  1  6
  8 50  1  6
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  1
 12 56  1  0
 13 57  1  6
 14 58  1  0
 15 59  1  1
 17 60  1  1
 19 61  1  1
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  6
 24 66  1  6
 26 67  1  1
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  1
 30 73  1  0
 31 74  1  6
 32 75  1  0
 33 76  1  1
 34 77  1  0
 34 78  1  0
 35 79  1  6
 36 80  1  0
 37 81  1  1
 38 82  1  0
 38 83  1  0
 39 84  1  1
 40 85  1  0
 41 86  1  1
 42 87  1  0
M  END


  Mrv1652307042107593D          

 87 90  0  0  0  0            999 V2000
   -5.1437    3.3469   -1.0266 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3461    2.7948    0.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1664    1.5245    0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5966    0.5309   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.1340   -0.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8363   -0.9264   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.6244   -1.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1173   -0.7970   -2.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9720   -0.5370   -3.7767 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5347   -2.2404   -3.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3186   -3.0817   -3.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7955   -3.3146   -4.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -2.5552   -2.1606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6628   -3.6548   -1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.5480   -1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4546   -0.7353   -0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.8128    0.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0246    0.4532    0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.7100    1.4765 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5329    2.1851    1.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5400    2.7585    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.0484    0.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4848   -0.1162    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    0.3458    0.1049 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0517    1.4483    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    1.0348    1.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5631    2.1261    2.4219 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9842    3.3129    1.7400 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.2543    0.7242    0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3784    1.8481   -0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269   -0.4229   -0.3981 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5680   -1.5403    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -0.7744   -0.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9312   -1.3368   -1.5221 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.4888   -1.3007    0.3601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7996   -2.0272    1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070   -0.1426    1.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8305   -1.5147    1.6571 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6484   -0.0575    2.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4056    0.1629    3.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403    1.0276    1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8880    0.6003    1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    2.8600   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673    3.4826   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    2.5998    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9656    3.5342    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1220    1.8130   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    1.0042   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    0.4461   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -0.1683   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -0.4479   -4.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    0.2023   -3.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -2.3745   -4.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -2.5385   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -4.1093   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -3.4183   -4.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -2.1688   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -3.6820   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.0429   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8334    2.6547    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    2.3043    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    2.5101   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    0.5127   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    0.7301   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    0.1087    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    2.3898    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    1.7465    3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003    3.1750    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    3.5593    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104    0.5639    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    1.7993   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -0.2399   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168   -2.3239   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -1.6182    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222   -2.1856   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -0.6368   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.7540   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.9364    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9859   -2.0968    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -1.5417    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -1.0602    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256    0.0891    4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533    1.9231    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0185    0.0606    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  1  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
 27 28  1  0  0  0  0
 26 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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41  3  1  0  0  0  0
 15  7  1  0  0  0  0
 35 17  1  0  0  0  0
 33 24  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3 47  1  6  0  0  0
  5 48  1  1  0  0  0
  7 49  1  6  0  0  0
  8 50  1  6  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  1  0  0  0
 12 56  1  0  0  0  0
 13 57  1  6  0  0  0
 14 58  1  0  0  0  0
 15 59  1  1  0  0  0
 17 60  1  1  0  0  0
 19 61  1  1  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  6  0  0  0
 24 66  1  6  0  0  0
 26 67  1  1  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  1  0  0  0
 30 73  1  0  0  0  0
 31 74  1  6  0  0  0
 32 75  1  0  0  0  0
 33 76  1  1  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  6  0  0  0
 36 80  1  0  0  0  0
 37 81  1  1  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 39 84  1  1  0  0  0
 40 85  1  0  0  0  0
 41 86  1  1  0  0  0
 42 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(N([H])[H])[C@@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])[H])[C@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-5(26)1-6(30)12(31)20(18)42-23-17(36)19(9(4-29)39-23)41-22-11(28)16(35)14(33)8(3-25)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8+,9+,10+,11-,12-,13+,14-,15+,16-,17+,18+,19+,20+,21+,22+,23-/m0/s1

> <INCHI_KEY>
HNBFTXDNUFWYJV-MXESDJFFSA-N

> <FORMULA>
C23H45N5O14

> <MOLECULAR_WEIGHT>
615.634

> <EXACT_MASS>
615.296301149

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.81759141783639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-6-amino-2-{[(2S,3R,4S,5R)-4-{[(2R,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxycyclohexyl]oxy}-2-(aminomethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-8.308295949333333

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.916323908435935

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.23063229166014

> <JCHEM_PKA_STRONGEST_BASIC>
9.40407633540913

> <JCHEM_POLAR_SURFACE_AREA>
347.32

> <JCHEM_REFRACTIVITY>
134.24280000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-6-amino-2-{[(2S,3R,4S,5R)-4-{[(2R,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxycyclohexyl]oxy}-2-(aminomethyl)oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -5.1437    3.3469   -1.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461    2.7948    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664    1.5245    0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5966    0.5309   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.1340   -0.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8363   -0.9264   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.6244   -1.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1173   -0.7970   -2.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9720   -0.5370   -3.7767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -2.2404   -3.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -3.0817   -3.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7955   -3.3146   -4.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -2.5552   -2.1606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6628   -3.6548   -1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.5480   -1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4546   -0.7353   -0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.8128    0.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0246    0.4532    0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.7100    1.4765 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5329    2.1851    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.7585    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.0484    0.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4848   -0.1162    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    0.3458    0.1049 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0517    1.4483    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    1.0348    1.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5631    2.1261    2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    3.3129    1.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    0.7242    0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3784    1.8481   -0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269   -0.4229   -0.3981 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5680   -1.5403    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -0.7744   -0.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9312   -1.3368   -1.5221 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -1.3007    0.3601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7996   -2.0272    1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070   -0.1426    1.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8305   -1.5147    1.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484   -0.0575    2.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4056    0.1629    3.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403    1.0276    1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8880    0.6003    1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    2.8600   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673    3.4826   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    2.5998    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9656    3.5342    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1220    1.8130   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    1.0042   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    0.4461   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -0.1683   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -0.4479   -4.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    0.2023   -3.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -2.3745   -4.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -2.5385   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -4.1093   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -3.4183   -4.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -2.1688   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -3.6820   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.0429   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.4964    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    0.2032    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    2.6547    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    2.3043    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    2.5101   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    0.5127   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    0.7301   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    0.1087    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    2.3898    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    1.7465    3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003    3.1750    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    3.5593    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104    0.5639    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    1.7993   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -0.2399   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168   -2.3239   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -1.6182    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222   -2.1856   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -0.6368   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.7540   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.9364    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    0.5115    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -2.0968    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -1.5417    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -1.0602    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256    0.0891    4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533    1.9231    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0185    0.0606    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
  5 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
 15  7  1  0
 35 17  1  0
 33 24  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  6
  5 48  1  1
  7 49  1  6
  8 50  1  6
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  1
 12 56  1  0
 13 57  1  6
 14 58  1  0
 15 59  1  1
 17 60  1  1
 19 61  1  1
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  6
 24 66  1  6
 26 67  1  1
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  1
 30 73  1  0
 31 74  1  6
 32 75  1  0
 33 76  1  1
 34 77  1  0
 34 78  1  0
 35 79  1  6
 36 80  1  0
 37 81  1  1
 38 82  1  0
 38 83  1  0
 39 84  1  1
 40 85  1  0
 41 86  1  1
 42 87  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  N   UNK     0      -5.144   3.347  -1.027  0.00  0.00           N+0
HETATM    2  C   UNK     0      -5.346   2.795   0.294  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.166   1.525   0.244  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.597   0.531  -0.505  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.346   0.134  -0.044  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.836  -0.926  -0.753  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.709  -0.624  -1.511  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.117  -0.797  -2.957  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.972  -0.537  -3.777  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.535  -2.240  -3.137  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.319  -3.082  -3.012  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.796  -3.315  -4.307  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.236  -2.555  -2.161  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.663  -3.655  -1.477  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.597  -1.548  -1.119  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.455  -0.735  -0.936  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.054  -0.813   0.357  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.025   0.453   0.882  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.254   0.710   1.476  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.533   2.185   1.591  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.540   2.759   0.326  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.215   0.048   0.511  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.485  -0.116   1.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.478   0.346   0.105  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.052   1.448   0.680  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.122   1.035   1.469  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.563   2.126   2.422  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.984   3.313   1.740  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.254   0.724   0.481  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.378   1.848  -0.336  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.827  -0.423  -0.398  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.568  -1.540   0.017  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.378  -0.774  -0.250  0.00  0.00           C+0
HETATM   34  N   UNK     0       4.931  -1.337  -1.522  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.489  -1.301   0.360  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.800  -2.027   1.498  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.307  -0.143   1.414  0.00  0.00           C+0
HETATM   38  N   UNK     0      -3.830  -1.515   1.657  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.648  -0.058   2.094  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.406   0.163   3.459  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.540   1.028   1.600  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.888   0.600   1.583  0.00  0.00           O+0
HETATM   43  H   UNK     0      -4.438   2.860  -1.589  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.067   3.483  -1.465  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.388   2.600   0.777  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.966   3.534   0.865  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.122   1.813  -0.286  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.675   1.004  -0.256  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.481   0.446  -1.355  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.956  -0.168  -3.244  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.268  -0.448  -4.757  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.359   0.202  -3.416  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.978  -2.374  -4.147  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.307  -2.539  -2.387  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.673  -4.109  -2.694  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.795  -3.418  -4.239  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.390  -2.169  -2.802  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.020  -3.682  -0.531  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.780  -2.043  -0.148  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.550  -1.496   0.977  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.285   0.203   2.448  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.833   2.655   2.283  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.558   2.304   2.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.371   2.510  -0.126  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.169   0.513  -0.485  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.906   0.730  -0.791  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.895   0.109   2.015  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.673   2.390   3.044  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.342   1.746   3.101  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.000   3.175   1.486  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.412   3.559   0.927  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.210   0.564   0.990  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.136   1.799  -0.957  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.106  -0.240  -1.456  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.417  -2.324  -0.539  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.253  -1.618   0.491  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.522  -2.186  -1.723  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.187  -0.637  -2.265  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.808  -1.754  -0.575  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.028  -1.936   2.123  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.600   0.511   1.970  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.986  -2.097   0.790  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.861  -1.542   1.990  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.135  -1.060   2.037  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.226   0.089   4.004  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.553   1.923   2.280  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.018   0.061   0.779  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   41   47                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   37   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   15   49                                             
CONECT    8    7    9   10   50                                             
CONECT    9    8   51   52                                                  
CONECT   10    8   11   53   54                                             
CONECT   11   10   12   13   55                                             
CONECT   12   11   56                                                       
CONECT   13   11   14   15   57                                             
CONECT   14   13   58                                                       
CONECT   15   13   16    7   59                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   35   60                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   22   61                                             
CONECT   20   19   21   62   63                                             
CONECT   21   20   64                                                       
CONECT   22   19   23   35   65                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   33   66                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   29   67                                             
CONECT   27   26   28   68   69                                             
CONECT   28   27   70   71                                                  
CONECT   29   26   30   31   72                                             
CONECT   30   29   73                                                       
CONECT   31   29   32   33   74                                             
CONECT   32   31   75                                                       
CONECT   33   31   34   24   76                                             
CONECT   34   33   77   78                                                  
CONECT   35   22   36   17   79                                             
CONECT   36   35   80                                                       
CONECT   37    5   38   39   81                                             
CONECT   38   37   82   83                                                  
CONECT   39   37   40   41   84                                             
CONECT   40   39   85                                                       
CONECT   41   39   42    3   86                                             
CONECT   42   41   87                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
   -5.1437    3.3469   -1.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461    2.7948    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664    1.5245    0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5966    0.5309   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.1340   -0.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8363   -0.9264   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.6244   -1.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1173   -0.7970   -2.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9720   -0.5370   -3.7767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -2.2404   -3.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -3.0817   -3.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7955   -3.3146   -4.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -2.5552   -2.1606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6628   -3.6548   -1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.5480   -1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4546   -0.7353   -0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.8128    0.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0246    0.4532    0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.7100    1.4765 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5329    2.1851    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.7585    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.0484    0.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4848   -0.1162    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    0.3458    0.1049 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0517    1.4483    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    1.0348    1.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5631    2.1261    2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    3.3129    1.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    0.7242    0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3784    1.8481   -0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4888   -1.3007    0.3601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7996   -2.0272    1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070   -0.1426    1.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8305   -1.5147    1.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484   -0.0575    2.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4056    0.1629    3.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8880    0.6003    1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2682   -0.4479   -4.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3897   -2.1688   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -3.6820   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.0429   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.4964    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    0.2032    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    2.6547    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    2.3043    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    2.5101   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    0.5127   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    0.7301   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    0.1087    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    2.3898    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    1.7465    3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003    3.1750    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    3.5593    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104    0.5639    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    1.7993   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -0.2399   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168   -2.3239   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -1.6182    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222   -2.1856   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -0.6368   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.7540   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.9364    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    0.5115    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -2.0968    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -1.5417    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -1.0602    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256    0.0891    4.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533    1.9231    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0185    0.0606    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
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 11 13  1  0
 13 14  1  0
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 17 18  1  0
 18 19  1  0
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 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
  5 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
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 35 17  1  0
 33 24  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  6
  5 48  1  1
  7 49  1  6
  8 50  1  6
  9 51  1  0
  9 52  1  0
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 15 59  1  1
 17 60  1  1
 19 61  1  1
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 31 74  1  6
 32 75  1  0
 33 76  1  1
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 34 78  1  0
 35 79  1  6
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 37 81  1  1
 38 82  1  0
 38 83  1  0
 39 84  1  1
 40 85  1  0
 41 86  1  1
 42 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Inosamycin b	MeSH
Inosamycin C	MeSH
Inosamycin D	MeSH
Inosamycins	MeSH

Chemical Formula

C₂₃H₄₅N₅O₁₄

Average Mass

615.6340 Da

Monoisotopic Mass

615.29630 Da

IUPAC Name

(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-6-amino-2-{[(2S,3R,4S,5R)-4-{[(2R,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxycyclohexyl]oxy}-2-(aminomethyl)oxane-3,4-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

NC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H](N)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-5(26)1-6(30)12(31)20(18)42-23-17(36)19(9(4-29)39-23)41-22-11(28)16(35)14(33)8(3-25)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8+,9+,10+,11-,12-,13+,14-,15+,16-,17+,18+,19+,20+,21+,22+,23-/m0/s1

InChI Key

HNBFTXDNUFWYJV-MXESDJFFSA-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	4066486
Streptomyces hygroscopicus	LOTUS Database	35616633
Streptomyces hygroscopicus No.J296-21 (ATCC 39150)	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	-2.9	ALOGPS
logP	-8.3	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	347.32 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	134.24 m³·mol⁻¹	ChemAxon
Polarizability	59.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021380

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017719

Chemspider ID

2342982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3086327

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsunakawa M, Hanada M, Tsukiura H, Tomita K, Tomatsu K, Hoshiya T, Miyaki T, Konishi M, Kawaguchi H: Inosamycin, a complex of new aminoglycoside antibiotics. I. Production, isolation and properties. J Antibiot (Tokyo). 1985 Oct;38(10):1302-12. doi: 10.7164/antibiotics.38.1302. [PubMed:4066486 ]

Showing NP-Card for Inosamycin A (NP0021330)

MOL for NP0021330 (Inosamycin A)

3D MOL for NP0021330 (Inosamycin A)

3D SDF for NP0021330 (Inosamycin A)

3D-SDF for NP0021330 (Inosamycin A)

PDB for NP0021330 (Inosamycin A)

3D PDB for NP0021330 (Inosamycin A)

SMILES for NP0021330 (Inosamycin A)

INCHI for NP0021330 (Inosamycin A)

Structure for NP0021330 (Inosamycin A)

3D Structure for NP0021330 (Inosamycin A)