NP-MRD: Showing NP-Card for Aeruginosamide B (NP0011982)

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Record Information

Version

2.0

Created at

2021-01-05 21:30:04 UTC

Updated at

2021-07-15 17:10:30 UTC

NP-MRD ID

NP0011982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosamide B

Provided By

NPAtlas

Description

Aeruginosamide B is found in Microcystis aeruginosa PCC 9432. Aeruginosamide B was first documented in 2017 (PMID: 28195477). Based on a literature review very few articles have been published on (2S)-N-[(2S)-1-[(2S)-2-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylbut-3-en-2-yl)amino]-3-phenylpropanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121573D          

 79 82  0  0  0  0            999 V2000
   -6.2520   -1.1455   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    0.0982   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    0.5020   -2.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2765    0.2444   -3.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    1.9981   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.2156   -1.9014 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8129   -0.1553   -0.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1534   -1.4677   -0.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0456   -2.6235   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -3.4098   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -4.4984   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -4.8070    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -4.0433    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -2.9507    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0045    5.2004    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5080    1.7320    1.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7905    0.2090   -0.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6142   -1.2207   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4381   -4.9497    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3940   -2.3814    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0791    2.5753   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.6054    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    3.5416    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    3.6430    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    5.6336    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    7.3449    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    7.0623   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    5.0564   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.7296    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    1.7026    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    1.4376    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3149   -4.8614    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2961   -4.5994    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
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  3  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 40 41  1  0  0  0  0
 14  9  1  0  0  0  0
 25 20  1  0  0  0  0
 32 28  1  0  0  0  0
 41 33  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
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M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.2520   -1.1455   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5236   -0.2156   -1.9014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.1553   -0.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1534   -1.4677   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9268   -0.0302   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.7103   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.3083   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149   -4.8614    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242   -4.6998    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -5.9918    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -4.5994    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
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 33 34  2  0
 34 35  1  0
 35 36  1  0
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 38 39  1  0
 35 40  2  0
 40 41  1  0
 14  9  1  0
 25 20  1  0
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 41 33  1  0
  1 42  1  0
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  4 47  1  0
  5 48  1  0
  5 49  1  0
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  6 51  1  0
  7 52  1  1
  8 53  1  0
  8 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 17 60  1  0
 18 61  1  6
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 24 67  1  0
 25 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  6
 39 76  1  0
 39 77  1  0
 39 78  1  0
 40 79  1  0
M  END


  Mrv1652307012121573D          

 79 82  0  0  0  0            999 V2000
   -6.2520   -1.1455   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    0.0982   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    0.5020   -2.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2765    0.2444   -3.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    1.9981   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.2156   -1.9014 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8129   -0.1553   -0.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1534   -1.4677   -0.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0456   -2.6235   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -3.4098   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -4.4984   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -4.8070    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -4.0433    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -2.9507    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.8400   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    1.4483   -1.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    1.0481    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    2.0279    0.1816 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1345    3.0436    1.1838 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0451    4.1864    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    4.3954    2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    5.4975    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    6.4885    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    6.2936    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    5.2004    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.2470   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.3700   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    1.0851    0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    1.7320    1.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7691    0.8676    1.5288 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1256    0.6905    0.0549 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7905    0.2090   -0.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6142   -1.2207   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -2.1200    0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -3.3328    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -4.3967    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -5.5514    1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -4.0638    1.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -4.9497    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.6313    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.1391   -0.0197 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -1.9482   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0372   -1.3572   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986    0.8700   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    0.0536   -4.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780    1.1517   -3.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -0.6413   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    2.3298   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    2.3631   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793    2.4525   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -0.0866   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4422   -1.4127    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -1.6772   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -3.2200   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -5.1114   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903   -5.6798    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -4.3136    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -2.3814    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    0.5313    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    2.5753   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.6054    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    3.5416    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    3.6430    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    5.6336    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    7.3449    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    7.0623   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    5.0564   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.7296    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    1.7026    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    1.4376    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -0.0831    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -0.0302   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.7103   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.3083   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149   -4.8614    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242   -4.6998    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -5.9918    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -4.5994    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  2  0  0  0  0
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 14  9  1  0  0  0  0
 25 20  1  0  0  0  0
 32 28  1  0  0  0  0
 41 33  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
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  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 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
  7 52  1  1  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  6  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  6  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 40 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C(N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C1=NC(=C([H])S1)C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N4O4S/c1-5-32(2,3)35-24(19-22-13-8-6-9-14-22)28(37)33-25(20-23-15-10-7-11-16-23)30(38)36-18-12-17-27(36)29-34-26(21-41-29)31(39)40-4/h5-11,13-16,21,24-25,27,35H,1,12,17-20H2,2-4H3,(H,33,37)/t24-,25-,27-/m0/s1

> <INCHI_KEY>
JQFBTQXBHCKSHR-KLJDGLGGSA-N

> <FORMULA>
C32H38N4O4S

> <MOLECULAR_WEIGHT>
574.74

> <EXACT_MASS>
574.261376894

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.54530221322131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(2S)-1-{2-[(2S)-2-[(2-methylbut-3-en-2-yl)amino]-3-phenylpropanamido]-3-phenylpropanoyl}pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.962327244666666

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.176579869764804

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.054857289076123

> <JCHEM_PKA_STRONGEST_BASIC>
7.9368638687866975

> <JCHEM_POLAR_SURFACE_AREA>
100.63000000000001

> <JCHEM_REFRACTIVITY>
159.73019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(2S)-1-{2-[(2S)-2-[(2-methylbut-3-en-2-yl)amino]-3-phenylpropanamido]-3-phenylpropanoyl}pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.2520   -1.1455   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    0.0982   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    0.5020   -2.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2765    0.2444   -3.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    1.9981   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.2156   -1.9014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.1553   -0.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1534   -1.4677   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -2.6235   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -3.4098   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -4.4984   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -4.8070    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -4.0433    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -2.9507    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.8400   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    1.4483   -1.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    1.0481    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    2.0279    0.1816 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1345    3.0436    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    4.1864    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    4.3954    2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    5.4975    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    6.4885    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    6.2936    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    5.2004    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.2470   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.3700   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    1.0851    0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    1.7320    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    0.8676    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    0.6905    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    0.2090   -0.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6142   -1.2207   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -2.1200    0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -3.3328    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -4.3967    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -5.5514    1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -4.0638    1.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -4.9497    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.6313    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.1391   -0.0197 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -1.9482   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0372   -1.3572   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986    0.8700   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    0.0536   -4.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780    1.1517   -3.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -0.6413   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    2.3298   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    2.3631   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793    2.4525   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -0.0866   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    0.2008    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.4127    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -1.6772   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -3.2200   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -5.1114   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903   -5.6798    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -4.3136    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -2.3814    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    0.5313    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    2.5753   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.6054    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    3.5416    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    3.6430    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    5.6336    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    7.3449    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    7.0623   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    5.0564   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.7296    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    1.7026    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    1.4376    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -0.0831    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -0.0302   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.7103   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.3083   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149   -4.8614    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242   -4.6998    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -5.9918    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -4.5994    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 35 40  2  0
 40 41  1  0
 14  9  1  0
 25 20  1  0
 32 28  1  0
 41 33  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  1
  8 53  1  0
  8 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 17 60  1  0
 18 61  1  6
 19 62  1  0
 19 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  6
 39 76  1  0
 39 77  1  0
 39 78  1  0
 40 79  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      -6.252  -1.145  -0.933  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.816   0.098  -1.072  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.743   0.502  -2.006  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.277   0.244  -3.433  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.555   1.998  -1.932  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.524  -0.216  -1.901  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.813  -0.155  -0.682  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.153  -1.468  -0.392  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.046  -2.624  -0.274  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.354  -3.410  -1.360  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.189  -4.498  -1.215  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.721  -4.807   0.018  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.431  -4.043   1.109  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.588  -2.951   0.946  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.686   0.840  -0.814  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.615   1.448  -1.912  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.790   1.048   0.247  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.347   2.028   0.182  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.135   3.044   1.184  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.045   4.186   1.341  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.963   4.395   2.328  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.789   5.497   2.367  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.730   6.489   1.374  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.816   6.294   0.383  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.004   5.200   0.352  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.490   1.247  -0.123  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.192   0.370  -1.110  0.00  0.00           O+0
HETATM   28  N   UNK     0       2.813   1.085   0.259  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.508   1.732   1.340  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.769   0.868   1.529  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.126   0.691   0.055  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.791   0.209  -0.452  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.614  -1.221  -0.064  0.00  0.00           C+0
HETATM   34  N   UNK     0       4.489  -2.120   0.308  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.133  -3.333   0.592  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.084  -4.397   1.026  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.734  -5.551   1.284  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.421  -4.064   1.145  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.438  -4.950   1.545  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.795  -3.631   0.483  0.00  0.00           C+0
HETATM   41  S   UNK     0       2.144  -2.139  -0.020  0.00  0.00           S+0
HETATM   42  H   UNK     0      -5.827  -1.948  -1.516  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.037  -1.357  -0.234  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.299   0.870  -0.446  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.397   0.054  -4.074  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.778   1.152  -3.836  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.929  -0.641  -3.417  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.028   2.330  -2.843  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.050   2.363  -1.042  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.579   2.453  -2.002  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.942  -0.087  -2.735  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.432   0.201   0.179  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.442  -1.413   0.462  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.483  -1.677  -1.281  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.968  -3.220  -2.354  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.424  -5.111  -2.076  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.390  -5.680   0.133  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.864  -4.314   2.060  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.394  -2.381   1.849  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.874   0.531   1.126  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.079   2.575  -0.836  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.118   2.605   2.212  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.878   3.542   0.949  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.010   3.643   3.123  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.498   5.634   3.151  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.362   7.345   1.392  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.752   7.062  -0.409  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.287   5.056  -0.432  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.919   2.730   1.090  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.918   1.703   2.285  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.525   1.438   2.070  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.486  -0.083   2.016  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.927  -0.030  -0.091  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.367   1.710  -0.321  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.676   0.308  -1.546  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.315  -4.861   0.856  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.824  -4.700   2.573  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.075  -5.992   1.582  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.296  -4.599   0.679  0.00  0.00           H+0
CONECT    1    2   42   43                                                  
CONECT    2    1    3   44                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   45   46   47                                             
CONECT    5    3   48   49   50                                             
CONECT    6    3    7   51                                                  
CONECT    7    6    8   15   52                                             
CONECT    8    7    9   53   54                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11   55                                                  
CONECT   11   10   12   56                                                  
CONECT   12   11   13   57                                                  
CONECT   13   12   14   58                                                  
CONECT   14   13    9   59                                                  
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   60                                                  
CONECT   18   17   19   26   61                                             
CONECT   19   18   20   62   63                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22   64                                                  
CONECT   22   21   23   65                                                  
CONECT   23   22   24   66                                                  
CONECT   24   23   25   67                                                  
CONECT   25   24   20   68                                                  
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30   69   70                                             
CONECT   30   29   31   71   72                                             
CONECT   31   30   32   73   74                                             
CONECT   32   31   33   28   75                                             
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   76   77   78                                             
CONECT   40   35   41   79                                                  
CONECT   41   40   33                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
   -6.2520   -1.1455   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    0.0982   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    0.5020   -2.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2765    0.2444   -3.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    1.9981   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.2156   -1.9014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.1553   -0.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1534   -1.4677   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -2.6235   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -3.4098   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -4.4984   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -4.8070    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -4.0433    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -2.9507    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.8400   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    1.4483   -1.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    1.0481    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    2.0279    0.1816 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1345    3.0436    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    4.1864    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    4.3954    2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    5.4975    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    6.4885    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    6.2936    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    5.2004    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.2470   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.3700   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    1.0851    0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    1.7320    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    0.8676    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    0.6905    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    0.2090   -0.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6142   -1.2207   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -2.1200    0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -3.3328    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -4.3967    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -5.5514    1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -4.0638    1.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -4.9497    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.6313    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.1391   -0.0197 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -1.9482   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7780    1.1517   -3.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0281    2.3298   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    2.3631   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793    2.4525   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4422   -1.4127    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -1.6772   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -3.2200   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -5.1114   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903   -5.6798    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -4.3136    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -2.3814    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    0.5313    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    2.5753   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.6054    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    3.5416    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    3.6430    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    5.6336    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    7.3449    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    7.0623   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    5.0564   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.7296    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    1.7026    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    1.4376    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -0.0831    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -0.0302   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.7103   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.3083   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149   -4.8614    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242   -4.6998    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -5.9918    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -4.5994    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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  7 15  1  0
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 32 33  1  0
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 32 28  1  0
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  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
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 32 75  1  6
 39 76  1  0
 39 77  1  0
 39 78  1  0
 40 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(2S)-1-[(2S)-2-[4-(Methoxycarbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylbut-3-en-2-yl)amino]-3-phenylpropanimidate	Generator

Chemical Formula

C₃₂H₃₈N₄O₄S

Average Mass

574.7400 Da

Monoisotopic Mass

574.26138 Da

IUPAC Name

methyl 2-[(2S)-1-{2-[(2S)-2-[(2-methylbut-3-en-2-yl)amino]-3-phenylpropanamido]-3-phenylpropanoyl}pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

Traditional Name

methyl 2-[(2S)-1-{2-[(2S)-2-[(2-methylbut-3-en-2-yl)amino]-3-phenylpropanamido]-3-phenylpropanoyl}pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CSC(=N1)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(C)(C)C=C

InChI Identifier

InChI=1S/C32H38N4O4S/c1-5-32(2,3)35-24(19-22-13-8-6-9-14-22)28(37)33-25(20-23-15-10-7-11-16-23)30(38)36-18-12-17-27(36)29-34-26(21-41-29)31(39)40-4/h5-11,13-16,21,24-25,27,35H,1,12,17-20H2,2-4H3,(H,33,37)/t24-,25-,27-/m0/s1

InChI Key

JQFBTQXBHCKSHR-KLJDGLGGSA-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
Microcystis aeruginosa PCC 9432	NPAtlas	23911585

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.93	ALOGPS
logP	4.96	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	7.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.63 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	159.73 m³·mol⁻¹	ChemAxon
Polarizability	63.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA024636

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132491096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sardar D, Hao Y, Lin Z, Morita M, Nair SK, Schmidt EW: Enzymatic N- and C-Protection in Cyanobactin RiPP Natural Products. J Am Chem Soc. 2017 Mar 1;139(8):2884-2887. doi: 10.1021/jacs.6b12872. Epub 2017 Feb 15. [PubMed:28195477 ]

Showing NP-Card for Aeruginosamide B (NP0011982)

MOL for NP0011982 (Aeruginosamide B)

3D MOL for NP0011982 (Aeruginosamide B)

3D SDF for NP0011982 (Aeruginosamide B)

3D-SDF for NP0011982 (Aeruginosamide B)

PDB for NP0011982 (Aeruginosamide B)

3D PDB for NP0011982 (Aeruginosamide B)

SMILES for NP0011982 (Aeruginosamide B)

INCHI for NP0011982 (Aeruginosamide B)

Structure for NP0011982 (Aeruginosamide B)

3D Structure for NP0011982 (Aeruginosamide B)