NP-MRD: Showing NP-Card for Fellutamide C (NP0010190)

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Record Information

Version

2.0

Created at

2021-01-05 19:47:49 UTC

Updated at

2021-07-15 17:05:24 UTC

NP-MRD ID

NP0010190

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fellutamide C

Provided By

NPAtlas

Description

(2S)-2-{[(2S)-2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediimidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Fellutamide C is found in Penicillium and Talaromyces purpureogenus. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121313D          

 90 89  0  0  0  0            999 V2000
    9.7388    0.6565   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6352    0.5292   -1.3968 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8555    0.2503   -0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0845   -1.0263   -0.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3396   -1.2423    1.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3969   -0.1222    1.3500 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3256    0.0281    0.2615 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4255    1.2003    0.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3499    1.4503   -0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3232    0.3976   -0.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8854   -0.7909   -1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.1528    0.5363 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4398   -0.9059    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -1.5416   -0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.2248    1.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -2.2483    0.8349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9210   -3.1655    1.9468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4563   -2.5736    3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.2088    3.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -3.3910    4.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -1.6374    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.6851   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -1.9889    0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937   -1.3201   -0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0963   -2.2594   -1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7743   -3.3115   -0.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6905   -2.8650    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1975   -3.8428    1.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1115   -1.7188    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -0.2546    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -0.1088    1.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    0.6699   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675    1.7232    0.5684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8517    1.7488    0.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3266    2.8341    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    3.0419    0.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6975    3.4642   -1.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9658    4.8153   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484    3.6752   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6888    0.4044   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    1.7169   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598    0.0081   -3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4197   -0.2600   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2206    1.4704   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336    1.0914   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    0.1871    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243   -1.8642   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -1.0827   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040   -2.1990    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142   -1.2815    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951    0.8480    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -0.3725    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475   -0.9210    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    0.1871   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    2.1023    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    1.1898    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    2.4289   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    1.7069   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    0.7869   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.7882   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    1.0351    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -0.2469    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.6628    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -2.8650   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -3.7207    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -3.9421    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.5127    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.7881    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -2.7473    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.7342   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -1.6239   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -2.7461   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164   -3.9411   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -4.0951    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1742   -4.1383    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066   -4.2117    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742    0.5725   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    1.5129    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    0.8425    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    1.6694   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566    2.6109    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288    2.9313    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1238    3.8521    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    2.7618   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    4.6062   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328    5.3338   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542    5.4186   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115    2.7712   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8281    4.0249   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0106    4.4700   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
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  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
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  8 55  1  0  0  0  0
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 11 60  1  0  0  0  0
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 15 63  1  0  0  0  0
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 37 84  1  6  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
M  END

     RDKit          3D

 90 89  0  0  0  0  0  0  0  0999 V2000
    9.7388    0.6565   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6352    0.5292   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555    0.2503   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845   -1.0263   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396   -1.2423    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969   -0.1222    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256    0.0281    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    1.2003    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    1.4503   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    0.3976   -0.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8854   -0.7909   -1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.1528    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -0.9059    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -1.5416   -0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.2248    1.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -2.2483    0.8349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9210   -3.1655    1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -2.5736    3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.2088    3.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -3.3910    4.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -1.6374    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.6851   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -1.9889    0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937   -1.3201   -0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0963   -2.2594   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743   -3.3115   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -2.8650    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1975   -3.8428    1.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1115   -1.7188    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -0.2546    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -0.1088    1.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    0.6699   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675    1.7232    0.5684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8517    1.7488    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3266    2.8341    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6975    3.4642   -1.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9658    4.8153   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484    3.6752   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6888    0.4044   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    1.7169   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598    0.0081   -3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4197   -0.2600   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2206    1.4704   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336    1.0914   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    0.1871    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243   -1.8642   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -1.0827   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040   -2.1990    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142   -1.2815    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951    0.8480    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -0.3725    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475   -0.9210    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    0.1871   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    2.1023    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    1.1898    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    2.4289   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    1.7069   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    0.7869   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.7882   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    1.0351    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -0.2469    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.6628    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -2.8650   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -3.7207    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -3.9421    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.5127    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.7881    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -2.7473    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.7342   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -1.6239   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -2.7461   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164   -3.9411   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -4.0951    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1742   -4.1383    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066   -4.2117    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742    0.5725   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    1.5129    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    0.8425    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    1.6694   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566    2.6109    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288    2.9313    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1238    3.8521    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    2.7618   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    4.6062   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328    5.3338   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542    5.4186   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115    2.7712   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8281    4.0249   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0106    4.4700   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  6
 11 60  1  0
 12 61  1  0
 12 62  1  0
 15 63  1  0
 16 64  1  6
 17 65  1  0
 17 66  1  0
 19 67  1  0
 19 68  1  0
 23 69  1  0
 24 70  1  6
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 32 77  1  0
 33 78  1  1
 34 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  6
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
M  END


  Mrv1652307012121313D          

 90 89  0  0  0  0            999 V2000
    9.7388    0.6565   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6352    0.5292   -1.3968 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8555    0.2503   -0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0845   -1.0263   -0.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3396   -1.2423    1.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3969   -0.1222    1.3500 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3256    0.0281    0.2615 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4255    1.2003    0.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3499    1.4503   -0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3232    0.3976   -0.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8854   -0.7909   -1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.1528    0.5363 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4398   -0.9059    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -1.5416   -0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.2248    1.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -2.2483    0.8349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9210   -3.1655    1.9468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4563   -2.5736    3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.2088    3.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -3.3910    4.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -1.6374    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.6851   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -1.9889    0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937   -1.3201   -0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0963   -2.2594   -1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7743   -3.3115   -0.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6905   -2.8650    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1975   -3.8428    1.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1115   -1.7188    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -0.2546    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -0.1088    1.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    0.6699   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675    1.7232    0.5684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8517    1.7488    0.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3266    2.8341    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    3.0419    0.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6975    3.4642   -1.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9658    4.8153   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484    3.6752   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6888    0.4044   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    1.7169   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598    0.0081   -3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4197   -0.2600   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2206    1.4704   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336    1.0914   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    0.1871    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243   -1.8642   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -1.0827   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040   -2.1990    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142   -1.2815    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951    0.8480    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -0.3725    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475   -0.9210    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    0.1871   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    2.1023    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    1.1898    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    2.4289   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    1.7069   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    0.7869   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.7882   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    1.0351    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -0.2469    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.6628    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -2.8650   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -3.7207    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -3.9421    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.5127    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3932   -2.7473    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5204   -2.7461   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1742   -4.1383    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066   -4.2117    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0761    1.5129    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    0.8425    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    1.6694   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566    2.6109    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288    2.9313    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1238    3.8521    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    2.7618   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    4.6062   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3542    5.4186   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  6  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 64  1  6  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  6  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  1  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  6  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010190

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H51N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h18-22,33-34H,4-17H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)/t19-,20+,21-,22-/m0/s1

> <INCHI_KEY>
QHOKNKNDLHIBEV-LRSLUSHPSA-N

> <FORMULA>
C27H51N5O7

> <MOLECULAR_WEIGHT>
557.7231

> <EXACT_MASS>
557.378849011

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.218575943877795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-carbamoyl-2-[(3R)-3-hydroxydodecanamido]propanamido]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
-0.037072165333333684

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707533232287872

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1311827444902

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5872071913655188

> <JCHEM_POLAR_SURFACE_AREA>
213.93999999999997

> <JCHEM_REFRACTIVITY>
146.36369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-3-carbamoyl-2-[(3R)-3-hydroxydodecanamido]propanamido]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 89  0  0  0  0  0  0  0  0999 V2000
    9.7388    0.6565   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6352    0.5292   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555    0.2503   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845   -1.0263   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396   -1.2423    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969   -0.1222    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256    0.0281    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    1.2003    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    1.4503   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    0.3976   -0.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8854   -0.7909   -1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.1528    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -0.9059    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -1.5416   -0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.2248    1.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -2.2483    0.8349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9210   -3.1655    1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -2.5736    3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.2088    3.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -3.3910    4.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -1.6374    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.6851   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -1.9889    0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937   -1.3201   -0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0963   -2.2594   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743   -3.3115   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -2.8650    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1975   -3.8428    1.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1115   -1.7188    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -0.2546    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -0.1088    1.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    0.6699   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675    1.7232    0.5684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8517    1.7488    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3266    2.8341    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    3.0419    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975    3.4642   -1.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9658    4.8153   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484    3.6752   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6888    0.4044   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    1.7169   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598    0.0081   -3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4197   -0.2600   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2206    1.4704   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336    1.0914   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    0.1871    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243   -1.8642   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -1.0827   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040   -2.1990    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142   -1.2815    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951    0.8480    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -0.3725    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475   -0.9210    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    0.1871   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    2.1023    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    1.1898    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    2.4289   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    1.7069   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    0.7869   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.7882   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    1.0351    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -0.2469    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.6628    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -2.8650   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -3.7207    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -3.9421    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.5127    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.7881    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -2.7473    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.7342   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -1.6239   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -2.7461   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164   -3.9411   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -4.0951    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1742   -4.1383    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066   -4.2117    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742    0.5725   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    1.5129    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    0.8425    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    1.6694   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566    2.6109    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288    2.9313    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1238    3.8521    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    2.7618   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    4.6062   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328    5.3338   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542    5.4186   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115    2.7712   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8281    4.0249   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0106    4.4700   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 12 13  1  0
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 13 15  1  0
 15 16  1  0
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 18 20  2  0
 16 21  1  0
 21 22  2  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
  1 40  1  0
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  5 50  1  0
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 10 59  1  6
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 12 62  1  0
 15 63  1  0
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 39 90  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       9.739   0.657  -2.587  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.635   0.529  -1.397  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.855   0.250  -0.139  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.085  -1.026  -0.256  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.340  -1.242   1.055  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.397  -0.122   1.350  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.326   0.028   0.262  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.426   1.200   0.571  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.350   1.450  -0.410  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.323   0.398  -0.617  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.885  -0.791  -1.049  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.429   0.153   0.536  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.440  -0.906   0.233  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.558  -1.542  -0.838  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.370  -1.225   1.099  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.612  -2.248   0.835  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.921  -3.166   1.947  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.456  -2.574   3.165  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.673  -1.209   3.416  0.00  0.00           N+0
HETATM   20  O   UNK     0      -1.760  -3.391   4.104  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.801  -1.637   0.180  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.521  -0.685  -0.629  0.00  0.00           O+0
HETATM   23  N   UNK     0      -3.134  -1.989   0.356  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.194  -1.320  -0.360  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.096  -2.259  -1.067  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.774  -3.312  -0.299  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.691  -2.865   0.747  0.00  0.00           C+0
HETATM   28  N   UNK     0      -7.197  -3.843   1.708  0.00  0.00           N+0
HETATM   29  O   UNK     0      -7.112  -1.719   0.929  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.829  -0.255   0.420  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.587  -0.109   1.637  0.00  0.00           O+0
HETATM   32  N   UNK     0      -5.747   0.670  -0.181  0.00  0.00           N+0
HETATM   33  C   UNK     0      -6.367   1.723   0.568  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.852   1.749   0.551  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.327   2.834   1.319  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.692   3.042   0.272  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.697   3.464  -1.148  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.966   4.815  -1.236  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.048   3.675  -1.746  0.00  0.00           C+0
HETATM   40  H   UNK     0       8.689   0.404  -2.415  0.00  0.00           H+0
HETATM   41  H   UNK     0       9.720   1.717  -2.979  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.160   0.008  -3.403  0.00  0.00           H+0
HETATM   43  H   UNK     0      11.420  -0.260  -1.530  0.00  0.00           H+0
HETATM   44  H   UNK     0      11.221   1.470  -1.229  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.134   1.091  -0.027  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.539   0.187   0.723  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.824  -1.864  -0.366  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.371  -1.083  -1.077  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.804  -2.199   1.074  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.114  -1.282   1.848  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.895   0.848   1.538  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.903  -0.373   2.330  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.747  -0.921   0.306  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.822   0.187  -0.705  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.109   2.102   0.518  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.087   1.190   1.630  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.865   2.429  -0.119  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.836   1.707  -1.399  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.651   0.787  -1.454  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.045  -0.788  -2.045  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.842   1.035   0.861  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.058  -0.247   1.383  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.305  -0.663   1.999  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.153  -2.865  -0.007  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.006  -3.721   2.211  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.634  -3.942   1.558  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.978  -0.513   2.690  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.538  -0.788   4.378  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.393  -2.747   1.011  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.631  -0.734  -1.196  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.850  -1.624  -1.636  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.520  -2.746  -1.922  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.416  -3.941  -1.007  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.058  -4.095   0.094  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.174  -4.138   1.593  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.607  -4.212   2.457  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.974   0.573  -1.196  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.076   1.513   1.656  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.204   0.843   1.137  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.343   1.669  -0.415  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.257   2.611   1.639  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.629   2.931   0.586  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.124   3.852   0.906  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.075   2.762  -1.780  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.899   4.606  -1.302  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.133   5.334  -0.267  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.354   5.419  -2.087  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.412   2.771  -2.311  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.828   4.025  -1.063  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.011   4.470  -2.558  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43   44                                             
CONECT    3    2    4   45   46                                             
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   12   59                                             
CONECT   11   10   60                                                       
CONECT   12   10   13   61   62                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   63                                                  
CONECT   16   15   17   21   64                                             
CONECT   17   16   18   65   66                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   67   68                                                  
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   69                                                  
CONECT   24   23   25   30   70                                             
CONECT   25   24   26   71   72                                             
CONECT   26   25   27   73   74                                             
CONECT   27   26   28   29                                                  
CONECT   28   27   75   76                                                  
CONECT   29   27                                                            
CONECT   30   24   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   77                                                  
CONECT   33   32   34   36   78                                             
CONECT   34   33   35   79   80                                             
CONECT   35   34   81                                                       
CONECT   36   33   37   82   83                                             
CONECT   37   36   38   39   84                                             
CONECT   38   37   85   86   87                                             
CONECT   39   37   88   89   90                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  178    0
END

RDKit          3D

90 89  0  0  0  0  0  0  0  0999 V2000
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 39 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S)-2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediimidate	Generator

Chemical Formula

C₂₇H₅₁N₅O₇

Average Mass

557.7231 Da

Monoisotopic Mass

557.37885 Da

IUPAC Name

(2S)-2-[(2S)-3-carbamoyl-2-[(3R)-3-hydroxydodecanamido]propanamido]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide

Traditional Name

(2S)-2-[(2S)-3-carbamoyl-2-[(3R)-3-hydroxydodecanamido]propanamido]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C

InChI Identifier

InChI=1S/C27H51N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h18-22,33-34H,4-17H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)/t19-,20+,21-,22-/m0/s1

InChI Key

QHOKNKNDLHIBEV-LRSLUSHPSA-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
Penicillium	NPAtlas	21761939
Penicillium purpurogenum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Secondary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Organooxygen compound
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.23	ALOGPS
logP	-0.037	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	213.94 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	146.36 m³·mol⁻¹	ChemAxon
Polarizability	62.22 Å³	ChemAxon
Number of Rings	0	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

NPA016070

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25058040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49866973

PDB ID

FEB

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fellutamide C (NP0010190)

MOL for NP0010190 (Fellutamide C)

3D MOL for NP0010190 (Fellutamide C)

3D SDF for NP0010190 (Fellutamide C)

3D-SDF for NP0010190 (Fellutamide C)

PDB for NP0010190 (Fellutamide C)

3D PDB for NP0010190 (Fellutamide C)

SMILES for NP0010190 (Fellutamide C)

INCHI for NP0010190 (Fellutamide C)

Structure for NP0010190 (Fellutamide C)

3D Structure for NP0010190 (Fellutamide C)