NP-MRD: Showing NP-Card for JBIR-05 (NP0007384)

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Record Information

Version

2.0

Created at

2020-12-09 04:12:06 UTC

Updated at

2021-07-15 16:57:26 UTC

NP-MRD ID

NP0007384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-05

Provided By

NPAtlas

Description

JBIR-05 is found in Streptomyces. Based on a literature review very few articles have been published on 3-amino-N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxybenzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119513D          

 88 90  0  0  0  0            999 V2000
   -1.2839    3.7657    3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    3.3873    2.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1130    3.1577    1.5434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8548    4.4873    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    2.9636    0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7079    1.9084   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    1.4329   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    0.9362   -2.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    1.4350   -1.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5159    1.4416   -2.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    2.7968   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    0.4003   -0.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8546    0.4553   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.9935   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6377   -1.8844   -1.4751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0932   -2.0288   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491   -2.9677   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9043   -3.1474   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8277   -2.4000   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3851   -1.4569   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -1.2863   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -1.0948   -0.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.9937    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -3.0093   -0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -1.9096    1.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9798   -0.8666    2.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -1.9958    1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.4908    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -2.1284    2.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.2431    1.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2127   -0.4311    0.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -1.6352    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -2.6305    0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -1.6610   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628   -0.5543   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -0.6125   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   -1.7818   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295   -2.9018   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217   -4.1256   -1.6986 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859   -2.8468   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -4.0153   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.3869    0.2898 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1504   -0.2496   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    1.7628    0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    2.7275   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    3.5144   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    3.5269    3.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    3.2509    4.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    4.8743    3.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    4.2389    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    2.5074    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2494    4.4174    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2442    3.9813   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    2.3283   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    0.5749   -3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.6013   -2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    2.6052    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    3.4783   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    3.2847   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    0.7381    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    0.6011    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -1.4690    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -2.9038   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -1.6261   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -3.5701    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2818   -3.8743    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8840   -2.5441   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0713   -0.8377   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -0.5618   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -2.9020    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.2288    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    0.0639    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -0.7078    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    0.4481    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.4269    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189    0.3698    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9310    0.2513   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8264   -1.8359   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795   -4.9178   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946   -4.1591   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -4.2136   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.2734    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.2605   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.3160   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.2208   -1.8385 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 14 22  1  0  0  0  0
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  1 47  1  0  0  0  0
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M  END

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
   -1.2839    3.7657    3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    3.3873    2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    3.1577    1.5434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8548    4.4873    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    2.9636    0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7079    1.9084   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    1.4329   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0363   -1.2863   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1922    0.7381    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    0.6011    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -1.4690    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -2.9038   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -1.6261   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -3.5701    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2818   -3.8743    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8840   -2.5441   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0713   -0.8377   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -0.5618   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -2.9020    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.2288    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    0.0639    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -0.7078    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    0.4481    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.4269    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189    0.3698    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9310    0.2513   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8264   -1.8359   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795   -4.9178   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946   -4.1591   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -4.2136   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.2734    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.2605   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.3160   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.2208   -1.8385 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
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 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
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 35 36  1  0
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 30 42  1  0
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 42 44  1  0
 44 45  1  0
 45 46  2  0
 45  5  1  0
 21 16  1  0
 40 34  1  0
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  2 50  1  0
  2 51  1  0
  3 52  1  1
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  4 54  1  0
  4 55  1  0
  5 56  1  6
 10 57  1  0
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 31 78  1  0
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 39 82  1  0
 39 83  1  0
 41 84  1  0
 42 85  1  1
 43 86  1  0
 43 87  1  0
 43 88  1  0
M  END


  Mrv1652307012119513D          

 88 90  0  0  0  0            999 V2000
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   -1.3026    3.3873    2.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1130    3.1577    1.5434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8548    4.4873    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    2.9636    0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0383    0.9362   -2.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    1.4350   -1.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0501   -2.1284    2.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.2431    1.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2127   -0.4311    0.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6859   -2.8468   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -4.0153   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  2  0  0  0  0
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 37 38  1  0  0  0  0
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 45  5  1  0  0  0  0
 21 16  1  0  0  0  0
 40 34  1  0  0  0  0
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  3 52  1  1  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  6  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
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 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])[H])C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@]([H])(C(=O)O[C@]([H])(C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(O[H])C(C(=O)O[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42N2O11/c1-7-17(2)26-31(41)43-18(3)24(35-28(38)21-14-11-15-22(34)25(21)36)30(40)44-19(4)29(39)45-23(16-20-12-9-8-10-13-20)27(37)33(5,6)32(42)46-26/h8-15,17-19,23-24,26-27,36-37H,7,16,34H2,1-6H3,(H,35,38)/t17-,18-,19-,23+,24-,26-,27-/m0/s1

> <INCHI_KEY>
QJVZZMMSEIMRQA-SUXMPZHRSA-N

> <FORMULA>
C33H42N2O11

> <MOLECULAR_WEIGHT>
642.702

> <EXACT_MASS>
642.27886018

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.31262045580623

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxybenzamide

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.765758864666668

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.485650688656023

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.02676527448951

> <JCHEM_PKA_STRONGEST_BASIC>
3.3691089067883757

> <JCHEM_POLAR_SURFACE_AREA>
200.78

> <JCHEM_REFRACTIVITY>
163.6839

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
   -1.2839    3.7657    3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    3.3873    2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    3.1577    1.5434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8548    4.4873    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    2.9636    0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7079    1.9084   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    1.4329   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    0.9362   -2.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    1.4350   -1.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5159    1.4416   -2.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    2.7968   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    0.4003   -0.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8546    0.4553   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.9935   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6377   -1.8844   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932   -2.0288   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491   -2.9677   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9043   -3.1474   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8277   -2.4000   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3851   -1.4569   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -1.2863   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -1.0948   -0.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.9937    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -3.0093   -0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -1.9096    1.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9798   -0.8666    2.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -1.9958    1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.4908    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -2.1284    2.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.2431    1.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2127   -0.4311    0.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -1.6352    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -2.6305    0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -1.6610   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628   -0.5543   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -0.6125   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   -1.7818   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295   -2.9018   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217   -4.1256   -1.6986 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859   -2.8468   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -4.0153   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.3869    0.2898 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1504   -0.2496   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    1.7628    0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    2.7275   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    3.5144   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    3.5269    3.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    3.2509    4.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    4.8743    3.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    4.2389    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    2.5074    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    2.3289    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    4.4174    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    5.3157    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    4.6034    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    3.9813   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    2.3283   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    0.5749   -3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.6013   -2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    2.6052    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    3.4783   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    3.2847   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    0.7381    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    0.6011    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -1.4690    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -2.9038   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -1.6261   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -3.5701    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2818   -3.8743    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8840   -2.5441   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0713   -0.8377   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -0.5618   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -2.9020    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.2288    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    0.0639    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -0.7078    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    0.4481    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.4269    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189    0.3698    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9310    0.2513   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8264   -1.8359   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795   -4.9178   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946   -4.1591   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -4.2136   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.2734    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.2605   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.3160   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.2208   -1.8385 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 30 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  2  0
 45  5  1  0
 21 16  1  0
 40 34  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  1
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  1
 13 64  1  0
 14 65  1  1
 15 66  1  0
 15 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 25 73  1  1
 26 74  1  0
 26 75  1  0
 26 76  1  0
 30 77  1  1
 31 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 39 82  1  0
 39 83  1  0
 41 84  1  0
 42 85  1  1
 43 86  1  0
 43 87  1  0
 43 88  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.284   3.766   3.527  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.303   3.387   2.066  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.113   3.158   1.543  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.855   4.487   1.776  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.046   2.964   0.012  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.708   1.908  -0.371  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.439   1.433  -1.369  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.038   0.936  -2.491  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.938   1.435  -1.263  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.516   1.442  -2.666  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.326   2.797  -0.682  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.475   0.400  -0.362  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.855   0.455  -0.353  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.018  -0.994  -0.458  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.638  -1.884  -1.475  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.093  -2.029  -1.308  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.549  -2.968  -0.416  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.904  -3.147  -0.259  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.828  -2.400  -0.982  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.385  -1.457  -1.879  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.036  -1.286  -2.028  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.589  -1.095  -0.477  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.746  -1.994   0.026  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.234  -3.009  -0.563  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.254  -1.910   1.465  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.980  -0.867   2.252  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.086  -1.996   1.557  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.245  -1.491   1.804  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.050  -2.128   2.629  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.879  -0.243   1.297  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.213  -0.431   0.787  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.775  -1.635   0.298  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.026  -2.631   0.301  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.168  -1.661  -0.185  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.963  -0.554  -0.117  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.268  -0.613  -0.554  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.786  -1.782  -1.064  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.030  -2.902  -1.150  0.00  0.00           C+0
HETATM   39  N   UNK     0       8.522  -4.126  -1.699  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.686  -2.847  -0.700  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.006  -4.015  -0.825  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.979   0.387   0.290  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.150  -0.250  -1.084  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.273   1.763   0.140  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.469   2.728  -0.373  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.948   3.514  -1.266  0.00  0.00           O+0
HETATM   47  H   UNK     0      -2.264   3.527   3.946  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.509   3.251   4.118  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.168   4.874   3.578  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.720   4.239   1.494  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.946   2.507   1.850  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.635   2.329   2.001  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.249   4.417   2.811  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.139   5.316   1.774  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.717   4.603   1.088  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.244   3.981  -0.342  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.089   2.328  -3.230  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.152   0.575  -3.247  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.597   1.601  -2.672  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.768   2.605   0.315  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.477   3.478  -0.651  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.127   3.285  -1.285  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.192   0.738   0.706  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.276   0.601   0.509  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.300  -1.469   0.533  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.130  -2.904  -1.375  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.458  -1.626  -2.534  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.871  -3.570   0.161  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.282  -3.874   0.435  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.884  -2.544  -0.855  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.071  -0.838  -2.477  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.608  -0.562  -2.733  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.668  -2.902   1.887  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.996  -1.229   2.605  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.151   0.064   1.703  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.403  -0.708   3.196  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.987   0.448   2.199  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.804   0.427   0.781  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.619   0.370   0.268  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.931   0.251  -0.510  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.826  -1.836  -1.418  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.780  -4.918  -1.086  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.595  -4.159  -2.717  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.094  -4.214  -0.595  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.948   0.273   0.623  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.232  -0.261  -1.381  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.873  -1.316  -0.987  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.525   0.221  -1.839  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50   51                                             
CONECT    3    2    4    5   52                                             
CONECT    4    3   53   54   55                                             
CONECT    5    3    6   45   56                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9   57   58   59                                             
CONECT   11    9   60   61   62                                             
CONECT   12    9   13   14   63                                             
CONECT   13   12   64                                                       
CONECT   14   12   15   22   65                                             
CONECT   15   14   16   66   67                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   68                                                  
CONECT   18   17   19   69                                                  
CONECT   19   18   20   70                                                  
CONECT   20   19   21   71                                                  
CONECT   21   20   16   72                                                  
CONECT   22   14   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   73                                             
CONECT   26   25   74   75   76                                             
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   42   77                                             
CONECT   31   30   32   78                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36   79                                                  
CONECT   36   35   37   80                                                  
CONECT   37   36   38   81                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   82   83                                                  
CONECT   40   38   41   34                                                  
CONECT   41   40   84                                                       
CONECT   42   30   43   44   85                                             
CONECT   43   42   86   87   88                                             
CONECT   44   42   45                                                       
CONECT   45   44   46    5                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  180    0
END

RDKit          3D

88 90  0  0  0  0  0  0  0  0999 V2000
   -1.2839    3.7657    3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    3.3873    2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    3.1577    1.5434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8548    4.4873    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    2.9636    0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7079    1.9084   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    1.4329   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9381    1.4350   -1.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5159    1.4416   -2.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    2.7968   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    0.4003   -0.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8546    0.4553   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6377   -1.8844   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9043   -3.1474   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8277   -2.4000   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3851   -1.4569   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -1.2863   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9628   -0.5543   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -0.6125   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   -1.7818   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4774    3.4783   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1922    0.7381    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    0.6011    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -1.4690    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -2.9038   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -1.6261   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -3.5701    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2818   -3.8743    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8840   -2.5441   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0713   -0.8377   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -0.5618   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -2.9020    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8264   -1.8359   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5946   -4.1591   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
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 15 16  1  0
 16 17  2  0
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 22 23  1  0
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 38 39  1  0
 38 40  2  0
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 42 44  1  0
 44 45  1  0
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 45  5  1  0
 21 16  1  0
 40 34  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  1
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  1
 13 64  1  0
 14 65  1  1
 15 66  1  0
 15 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 25 73  1  1
 26 74  1  0
 26 75  1  0
 26 76  1  0
 30 77  1  1
 31 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 39 82  1  0
 39 83  1  0
 41 84  1  0
 42 85  1  1
 43 86  1  0
 43 87  1  0
 43 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Amino-N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxybenzene-1-carboximidate	Generator

Chemical Formula

C₃₃H₄₂N₂O₁₁

Average Mass

642.7020 Da

Monoisotopic Mass

642.27886 Da

IUPAC Name

3-amino-N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxybenzamide

Traditional Name

3-amino-N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxybenzamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(N)=CC=C2)[C@H](C)OC1=O

InChI Identifier

InChI=1S/C33H42N2O11/c1-7-17(2)26-31(41)43-18(3)24(35-28(38)21-14-11-15-22(34)25(21)36)30(40)44-19(4)29(39)45-23(16-20-12-9-8-10-13-20)27(37)33(5,6)32(42)46-26/h8-15,17-19,23-24,26-27,36-37H,7,16,34H2,1-6H3,(H,35,38)/t17-,18-,19-,23+,24-,26-,27-/m0/s1

InChI Key

QJVZZMMSEIMRQA-SUXMPZHRSA-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	17965480

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	3.45	ALOGPS
logP	4.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	3.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	200.78 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.68 m³·mol⁻¹	ChemAxon
Polarizability	66.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015274

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30825037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73347622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for JBIR-05 (NP0007384)

MOL for NP0007384 (JBIR-05)

3D MOL for NP0007384 (JBIR-05)

3D SDF for NP0007384 (JBIR-05)

3D-SDF for NP0007384 (JBIR-05)

PDB for NP0007384 (JBIR-05)

3D PDB for NP0007384 (JBIR-05)

SMILES for NP0007384 (JBIR-05)

INCHI for NP0007384 (JBIR-05)

Structure for NP0007384 (JBIR-05)

3D Structure for NP0007384 (JBIR-05)