NP-MRD: Showing NP-Card for Carmabin B (NP0023705)

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Record Information

Version

2.0

Created at

2021-01-06 08:45:37 UTC

Updated at

2021-07-15 17:42:28 UTC

NP-MRD ID

NP0023705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carmabin B

Provided By

NPAtlas

Description

Carmabin B is found in Lyngbya majuscula. Based on a literature review very few articles have been published on N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenyl-2-(N,2,4-trimethyl-9-oxodecanamido)propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108203D          

111112  0  0  0  0            999 V2000
   13.8657   -1.8097    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0371   -2.6485    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -2.3903    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1417   -1.3542    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7881   -1.1073    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8934   -1.8548    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386   -1.5066    0.3066 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0880   -0.5324   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8291    0.7403   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361    0.7675   -0.9690 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    1.8480   -0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -0.2505   -0.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463   -0.7303   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    0.4009    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    0.6841    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    0.8224    0.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8031    2.1325    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.9841   -0.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    1.8171   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.3505   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.3938    0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    0.5502   -1.5173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7339   -0.5551   -2.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    0.4945   -0.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    1.6581   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    2.7604   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    1.7854    0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6393    2.4598    1.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0755    3.8077    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    4.0418    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    5.3122    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    6.3673    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    6.1331    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    4.8544    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    0.4616    0.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.4130    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714    0.1979   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    1.1707   -1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540   -1.0329   -0.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5548   -2.1078   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386   -1.3780    0.8191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7902   -2.5703    0.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1637   -3.8936    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2156   -2.4455    0.4724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9606   -1.3474    1.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3748   -1.1859    0.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6005   -0.8468   -0.6583 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0468   -0.7146   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5023   -0.3969   -2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8413   -0.8704   -0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3951   -2.8791   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7711   -3.1321   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9283   -2.0341    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7152   -0.7455    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5962   -1.8332    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8294   -0.7646    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595   -0.2944    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514   -1.1272    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -2.4188    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -1.0289   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.1118   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8535    1.4497   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.7256   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983   -0.0905   -2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.9922   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.1156    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    2.3075    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    2.9843    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    1.8969    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    1.3088   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    2.0989   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    2.7449   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    1.5460   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.7800   -2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -0.3640   -3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -1.4472   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -0.4432   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    2.3610   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    2.4986    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    1.8686    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    3.2307    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    5.5121    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    7.3808    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    6.9880    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    4.6764    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.0624    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.3612    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -1.4620    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317   -0.8622   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -2.6356   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -2.8200   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -1.5761   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635   -1.5548    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4456   -0.5046    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406   -2.6438    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7759   -4.7491    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -4.1204   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.9938    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2831   -2.2390   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7239   -3.3973    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445   -0.3601    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9417   -1.4827    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9889   -2.0705    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8146   -0.3321    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1963   -1.7143   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1200    0.1017   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4328   -0.9754   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7887   -0.7112   -3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7090    0.6824   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964   -3.4669   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1686   -3.9345   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
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 34 29  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8 60  1  6  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 13 63  1  0  0  0  0
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 16 66  1  1  0  0  0
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 17 69  1  0  0  0  0
 19 70  1  0  0  0  0
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 22 73  1  6  0  0  0
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 45101  1  0  0  0  0
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 49109  1  0  0  0  0
 51110  1  0  0  0  0
 52111  1  0  0  0  0
M  END

     RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
   13.8657   -1.8097    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0371   -2.6485    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -2.3903    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1417   -1.3542    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7881   -1.1073    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8934   -1.8548    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386   -1.5066    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880   -0.5324   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8291    0.7403   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361    0.7675   -0.9690 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    1.8480   -0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -0.2505   -0.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463   -0.7303   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    0.4009    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    0.6841    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    0.8224    0.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8031    2.1325    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.9841   -0.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    1.8171   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.3505   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.3938    0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    0.5502   -1.5173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7339   -0.5551   -2.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    0.4945   -0.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    1.6581   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    2.7604   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    1.7854    0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6393    2.4598    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    3.8077    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    4.0418    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    5.3122    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108203D          

111112  0  0  0  0            999 V2000
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    8.6964   -3.4669   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1686   -3.9345   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  4 56  1  0  0  0  0
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 51110  1  0  0  0  0
 52111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H59N5O7/c1-26(15-13-14-16-28(3)46)23-27(2)38(49)45(8)35(25-31-17-11-10-12-18-31)37(48)42-29(4)39(50)43(6)30(5)40(51)44(7)34(36(41)47)24-32-19-21-33(52-9)22-20-32/h10-12,17-22,26-27,29-30,34-35H,13-16,23-25H2,1-9H3,(H2,41,47)(H,42,48)/t26-,27+,29-,30-,34-,35+/m1/s1

> <INCHI_KEY>
FZTCTTODSSJQQB-UHFFFAOYSA-N

> <FORMULA>
C40H59N5O7

> <MOLECULAR_WEIGHT>
721.94

> <EXACT_MASS>
721.44144926

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
82.33469490605981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2,4-trimethyl-9-oxodecanamide

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
3.8569823186666654

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.821019770503288

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.636048969908156

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5610823212240105

> <JCHEM_POLAR_SURFACE_AREA>
159.42

> <JCHEM_REFRACTIVITY>
200.61930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2,4-trimethyl-9-oxodecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
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   13.0371   -2.6485    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -2.3903    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1417   -1.3542    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7881   -1.1073    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8934   -1.8548    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386   -1.5066    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880   -0.5324   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8291    0.7403   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361    0.7675   -0.9690 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    1.8480   -0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -0.2505   -0.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463   -0.7303   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    0.4009    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    0.6841    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    0.8224    0.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8031    2.1325    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.9841   -0.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    1.8171   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.3505   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.3938    0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7339   -0.5551   -2.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7290   -0.4130    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2156   -2.4455    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9606   -1.3474    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3748   -1.1859    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6005   -0.8468   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0468   -0.7146   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5023   -0.3969   -2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8413   -0.8704   -0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3951   -2.8791   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7711   -3.1321   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9283   -2.0341    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7152   -0.7455    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8294   -0.7646    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595   -0.2944    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514   -1.1272    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -2.4188    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -1.0289   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.1118   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8535    1.4497   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.7256   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983   -0.0905   -2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.9922   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.1156    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    2.3075    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    2.9843    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    1.8969    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    1.3088   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    2.0989   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    2.7449   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7278   -1.5761   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635   -1.5548    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4456   -0.5046    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406   -2.6438    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7759   -4.7491    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -4.1204   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.9938    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2831   -2.2390   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7239   -3.3973    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445   -0.3601    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9417   -1.4827    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9889   -2.0705    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8146   -0.3321    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1963   -1.7143   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1200    0.1017   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4328   -0.9754   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7887   -0.7112   -3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7090    0.6824   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964   -3.4669   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1686   -3.9345   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
  6 51  1  0
 51 52  2  0
 52  3  1  0
 34 29  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  5 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  6
 10 61  1  0
 10 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 16 66  1  1
 17 67  1  0
 17 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 22 73  1  6
 23 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 27 78  1  6
 28 79  1  0
 28 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 39 89  1  6
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  1
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
 47106  1  0
 49107  1  0
 49108  1  0
 49109  1  0
 51110  1  0
 52111  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      13.866  -1.810   1.012  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.037  -2.648   0.202  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.665  -2.390   0.211  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.142  -1.354   0.983  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.788  -1.107   0.985  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.893  -1.855   0.239  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.439  -1.507   0.307  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.088  -0.532  -0.789  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.829   0.740  -0.755  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.236   0.768  -0.969  0.00  0.00           N+0
HETATM   11  O   UNK     0       7.282   1.848  -0.543  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.630  -0.251  -0.674  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.846  -0.730  -1.779  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.149   0.401   0.453  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.004   0.684   1.394  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.775   0.822   0.729  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.803   2.132   1.562  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.880   0.984  -0.376  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.198   1.817  -1.531  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.606   0.351  -0.383  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.235  -0.394   0.554  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.634   0.550  -1.517  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.734  -0.555  -2.518  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.706   0.495  -0.919  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.392   1.658  -0.550  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.782   2.760  -0.771  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.721   1.785   0.057  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.639   2.460   1.392  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.075   3.808   1.359  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.742   4.042   1.598  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.252   5.312   1.552  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.101   6.367   1.265  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.434   6.133   1.027  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.925   4.854   1.073  0.00  0.00           C+0
HETATM   35  N   UNK     0      -3.384   0.462   0.224  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.729  -0.413   1.153  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.571   0.198  -0.472  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.025   1.171  -1.191  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.354  -1.033  -0.488  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.555  -2.108  -1.163  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.939  -1.378   0.819  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.790  -2.570   0.969  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.164  -3.894   0.634  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.216  -2.446   0.472  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.961  -1.347   1.204  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.375  -1.186   0.793  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.601  -0.847  -0.658  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.047  -0.715  -0.944  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.502  -0.397  -2.309  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.841  -0.870  -0.048  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.395  -2.879  -0.526  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.771  -3.132  -0.529  0.00  0.00           C+0
HETATM   53  H   UNK     0      14.928  -2.034   0.786  0.00  0.00           H+0
HETATM   54  H   UNK     0      13.715  -0.746   0.668  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.596  -1.833   2.069  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.829  -0.765   1.568  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.360  -0.294   1.595  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.251  -1.127   1.306  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.822  -2.419   0.097  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.311  -1.029  -1.762  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.700   0.112  -1.640  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.854   1.450  -0.459  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.310  -1.726  -2.095  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.998  -0.091  -2.653  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.825  -0.992  -1.520  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.264   0.116   1.460  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.767   2.308   1.917  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.133   2.984   0.975  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.423   1.897   2.446  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.926   1.309  -2.476  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.255   2.099  -1.591  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.585   2.745  -1.442  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.877   1.546  -1.915  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.795  -0.780  -2.727  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.156  -0.364  -3.441  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.232  -1.447  -2.040  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.103  -0.443  -0.809  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.414   2.361  -0.629  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.642   2.499   1.895  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.012   1.869   2.117  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.062   3.231   1.827  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.783   5.512   1.736  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.737   7.381   1.222  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.085   6.988   0.802  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.975   4.676   0.885  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.670  -0.062   1.361  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.229  -0.361   2.167  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.651  -1.462   0.848  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.232  -0.862  -1.191  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.095  -2.636  -1.974  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.052  -2.820  -0.521  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.728  -1.576  -1.727  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.064  -1.555   1.529  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.446  -0.505   1.271  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.941  -2.644   2.110  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.776  -4.749   1.068  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.112  -4.120  -0.434  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.194  -3.994   1.185  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.283  -2.239  -0.600  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.724  -3.397   0.771  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.444  -0.360   1.032  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.942  -1.483   2.299  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.989  -2.071   1.080  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.815  -0.332   1.384  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.196  -1.714  -1.256  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.120   0.102  -0.952  0.00  0.00           H+0
HETATM  107  H   UNK     0     -13.433  -0.975  -2.502  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.789  -0.711  -3.099  0.00  0.00           H+0
HETATM  109  H   UNK     0     -12.709   0.682  -2.465  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.696  -3.467  -1.114  0.00  0.00           H+0
HETATM  111  H   UNK     0      11.169  -3.934  -1.128  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5   56                                                  
CONECT    5    4    6   57                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6    8   58   59                                             
CONECT    8    7    9   12   60                                             
CONECT    9    8   10   11                                                  
CONECT   10    9   61   62                                                  
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12   63   64   65                                             
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   66                                             
CONECT   17   16   67   68   69                                             
CONECT   18   16   19   20                                                  
CONECT   19   18   70   71   72                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   73                                             
CONECT   23   22   74   75   76                                             
CONECT   24   22   25   77                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35   78                                             
CONECT   28   27   29   79   80                                             
CONECT   29   28   30   34                                                  
CONECT   30   29   31   81                                                  
CONECT   31   30   32   82                                                  
CONECT   32   31   33   83                                                  
CONECT   33   32   34   84                                                  
CONECT   34   33   29   85                                                  
CONECT   35   27   36   37                                                  
CONECT   36   35   86   87   88                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   89                                             
CONECT   40   39   90   91   92                                             
CONECT   41   39   42   93   94                                             
CONECT   42   41   43   44   95                                             
CONECT   43   42   96   97   98                                             
CONECT   44   42   45   99  100                                             
CONECT   45   44   46  101  102                                             
CONECT   46   45   47  103  104                                             
CONECT   47   46   48  105  106                                             
CONECT   48   47   49   50                                                  
CONECT   49   48  107  108  109                                             
CONECT   50   48                                                            
CONECT   51    6   52  110                                                  
CONECT   52   51    3  111                                                  
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   51                                                            
CONECT  111   52                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  224    0
END

RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
   13.8657   -1.8097    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0371   -2.6485    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -2.3903    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1417   -1.3542    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7881   -1.1073    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8934   -1.8548    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386   -1.5066    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880   -0.5324   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8291    0.7403   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361    0.7675   -0.9690 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenyl-2-(N,2,4-trimethyl-9-oxodecanamido)propanimidate	Generator

Chemical Formula

C₄₀H₅₉N₅O₇

Average Mass

721.9400 Da

Monoisotopic Mass

721.44145 Da

IUPAC Name

(2S,4R)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2,4-trimethyl-9-oxodecanamide

Traditional Name

(2S,4R)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2,4-trimethyl-9-oxodecanamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC(N(C)C(=O)C(C)N(C)C(=O)C(C)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C)CC(C)CCCCC(C)=O)C(N)=O)C=C1

InChI Identifier

InChI=1S/C40H59N5O7/c1-26(15-13-14-16-28(3)46)23-27(2)38(49)45(8)35(25-31-17-11-10-12-18-31)37(48)42-29(4)39(50)43(6)30(5)40(51)44(7)34(36(41)47)24-32-19-21-33(52-9)22-20-32/h10-12,17-22,26-27,29-30,34-35H,13-16,23-25H2,1-9H3,(H2,41,47)(H,42,48)

InChI Key

FZTCTTODSSJQQB-UHFFFAOYSA-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
Lyngbya majuscula	NPAtlas	9584405

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	4.77	ALOGPS
logP	3.86	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-0.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	159.42 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	200.62 m³·mol⁻¹	ChemAxon
Polarizability	82.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008951

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8946480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10771165

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Carmabin B (NP0023705)

MOL for NP0023705 (Carmabin B)

3D MOL for NP0023705 (Carmabin B)

3D SDF for NP0023705 (Carmabin B)

3D-SDF for NP0023705 (Carmabin B)

PDB for NP0023705 (Carmabin B)

3D PDB for NP0023705 (Carmabin B)

SMILES for NP0023705 (Carmabin B)

INCHI for NP0023705 (Carmabin B)

Structure for NP0023705 (Carmabin B)

3D Structure for NP0023705 (Carmabin B)