NP-MRD: Showing NP-Card for Rimosamide A (NP0015867)

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Record Information

Version

2.0

Created at

2021-01-06 01:00:48 UTC

Updated at

2021-07-15 17:21:09 UTC

NP-MRD ID

NP0015867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rimosamide A

Provided By

NPAtlas

Description

Rimosamide A is found in Streptomyces and Streptomyces rimosus. Based on a literature review very few articles have been published on (3S)-3-[(2S,3R)-3-(acetyloxy)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-{[(2S)-2-({1-hydroxy-2-[(1-hydroxy-2-methylpropylidene)amino]ethylidene}amino)-3-phenylpropanoyl]oxy}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107123D          

 87 88  0  0  0  0            999 V2000
   -6.3433   -0.5512    3.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.4293    3.9933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0520   -0.7339    2.7751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3255   -2.1058    2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    0.3606    1.7700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1062    0.8703    1.2529 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9169   -0.0086    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.0648    1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -0.2902   -0.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -0.3229   -1.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5077   -0.2815   -2.6844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1551    0.4378   -2.7697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1820    1.6934   -2.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    2.8959   -2.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    4.1948   -1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    2.9522   -3.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.5719   -1.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5256   -1.1843   -3.2007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7602   -2.6326   -2.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6348   -3.6230   -3.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -0.9066   -0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.1241   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    1.0391   -1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.6038    0.2220 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0757   -2.0553    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0787   -2.9553   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -2.5987   -1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -3.5234   -2.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -4.8220   -2.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -5.1799   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -4.2547   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    0.2938    1.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    1.1539    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    1.1390   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    2.1256    2.0044 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2767    2.9054    1.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    3.7063    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081    4.5067    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    3.6409    1.9143 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4227    4.2059    3.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215    2.2230    2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7840   -1.1295    4.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    0.4335    3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -1.0807    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    0.6284    4.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -1.0566    4.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.8527    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -2.7380    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9136   -2.6373    3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1416   -1.2171   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4308   -1.3141   -3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199    0.2695   -3.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    3.9111   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    4.5643   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    4.9493   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -1.5415   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    0.6605   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.8433   -4.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -0.9794   -3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -4.5776   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.5735   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -2.2463    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -2.3961    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -1.6085   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -3.1507   -3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -5.5395   -3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -6.2034   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -4.5868    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.3334    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    1.5074    2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    2.7433    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    3.4296    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784    4.2814    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190    5.0706    3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    3.4831    4.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788    4.5695    3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    1.8723    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    2.2657    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    1.5589    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 23 24  1  0  0  0  0
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 17  9  1  0  0  0  0
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  1 44  1  0  0  0  0
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M  END

     RDKit          3D

 87 88  0  0  0  0  0  0  0  0999 V2000
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   -4.8544   -0.4293    3.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   -0.7339    2.7751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3255   -2.1058    2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    0.3606    1.7700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1062    0.8703    1.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -0.0086    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.0648    1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0334    4.5643   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    4.9493   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -1.5415   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    0.6605   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.8433   -4.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -0.9794   -3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -4.5776   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.5735   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -2.2463    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -2.3961    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -1.6085   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -3.1507   -3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -5.5395   -3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -6.2034   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -4.5868    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.3334    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    1.5074    2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    2.7433    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    3.4296    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784    4.2814    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190    5.0706    3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    3.4831    4.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788    4.5695    3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    1.8723    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    2.2657    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    1.5589    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
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 26 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 17  9  1  0
 33 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  4 50  1  0
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  4 52  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 15 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  6
 18 65  1  6
 19 66  1  0
 19 67  1  0
 22 68  1  0
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 29 72  1  0
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 31 74  1  0
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 34 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 41 81  1  6
 42 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
M  END


  Mrv1652307042107123D          

 87 88  0  0  0  0            999 V2000
   -6.3433   -0.5512    3.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.4293    3.9933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0520   -0.7339    2.7751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3255   -2.1058    2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    0.3606    1.7700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1062    0.8703    1.2529 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9169   -0.0086    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.0648    1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -0.2902   -0.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -0.3229   -1.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5077   -0.2815   -2.6844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1551    0.4378   -2.7697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1820    1.6934   -2.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1214    2.9522   -3.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.5719   -1.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5256   -1.1843   -3.2007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7602   -2.6326   -2.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6348   -3.6230   -3.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1132    1.0391   -1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.6038    0.2220 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0787   -2.9553   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -2.5987   -1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -3.5234   -2.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -4.8220   -2.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -5.1799   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -4.2547   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    0.2938    1.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    1.1539    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    1.1390   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    2.1256    2.0044 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2767    2.9054    1.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    3.7063    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081    4.5067    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    3.6409    1.9143 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4227    4.2059    3.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215    2.2230    2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7840   -1.1295    4.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    0.4335    3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -1.0807    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    0.6284    4.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -1.0566    4.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.8527    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -2.7380    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9136   -2.6373    3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2982    0.3295   -3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6567    0.6605   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.8433   -4.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -0.9794   -3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -4.5776   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.5735   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -2.2463    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -2.3961    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -1.6085   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -3.1507   -3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -5.5395   -3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -6.2034   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -4.5868    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.3334    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    1.5074    2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    2.7433    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    3.4296    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784    4.2814    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190    5.0706    3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    3.4831    4.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788    4.5695    3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    1.8723    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    2.2657    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    1.5589    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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 23 24  1  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 17  9  1  0  0  0  0
 33 28  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  1  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  6  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 17 64  1  6  0  0  0
 18 65  1  6  0  0  0
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 19 67  1  0  0  0  0
 22 68  1  0  0  0  0
 26 69  1  6  0  0  0
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 27 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 38 80  1  0  0  0  0
 41 81  1  6  0  0  0
 42 82  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015867

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N4O9/c1-6-18(4)26(31)29(40)34-13-12-22(42-19(5)35)27(34)23(15-25(37)38)43-30(41)21(14-20-10-8-7-9-11-20)33-24(36)16-32-28(39)17(2)3/h7-11,17-18,21-23,26-27H,6,12-16,31H2,1-5H3,(H,32,39)(H,33,36)(H,37,38)/t18-,21+,22-,23+,26+,27+/m1/s1

> <INCHI_KEY>
OOZXZLMNWFHGNB-NZEUKUFQSA-N

> <FORMULA>
C30H44N4O9

> <MOLECULAR_WEIGHT>
604.701

> <EXACT_MASS>
604.310829013

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.71990759394714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2S,3R)-3-(acetyloxy)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-({2-[2-(2-methylpropanamido)acetamido]-3-phenylpropanoyl}oxy)propanoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.3280062713139906

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.987766121209752

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8165490151361277

> <JCHEM_PKA_STRONGEST_BASIC>
8.498686691428258

> <JCHEM_POLAR_SURFACE_AREA>
194.42999999999998

> <JCHEM_REFRACTIVITY>
153.20940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2S,3R)-3-(acetyloxy)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-({2-[2-(2-methylpropanamido)acetamido]-3-phenylpropanoyl}oxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 88  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.343  -0.551   3.845  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.854  -0.429   3.993  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.052  -0.734   2.775  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.325  -2.106   2.270  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.897   0.361   1.770  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.106   0.870   1.253  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.917  -0.009   0.706  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.695  -0.065   1.113  0.00  0.00           O+0
HETATM    9  N   UNK     0      -3.207  -0.290  -0.649  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.614  -0.323  -1.140  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.508  -0.282  -2.684  0.00  0.00           C+0
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HETATM   41  C   UNK     0       7.617   3.641   1.914  0.00  0.00           C+0
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HETATM   43  C   UNK     0       8.121   2.223   2.042  0.00  0.00           C+0
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HETATM   85  H   UNK     0       8.546   1.872   1.072  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.018   2.266   2.717  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.356   1.559   2.448  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4    5   49                                             
CONECT    4    3   50   51   52                                             
CONECT    5    3    6    7   53                                             
CONECT    6    5   54   55                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11   56   57                                             
CONECT   11   10   12   58   59                                             
CONECT   12   11   13   17   60                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   61   62   63                                             
CONECT   16   14                                                            
CONECT   17   12   18    9   64                                             
CONECT   18   17   19   23   65                                             
CONECT   19   18   20   66   67                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   68                                                       
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34   69                                             
CONECT   27   26   28   70   71                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30   72                                                  
CONECT   30   29   31   73                                                  
CONECT   31   30   32   74                                                  
CONECT   32   31   33   75                                                  
CONECT   33   32   28   76                                                  
CONECT   34   26   35   77                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   78   79                                             
CONECT   38   37   39   80                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   81                                             
CONECT   42   41   82   83   84                                             
CONECT   43   41   85   86   87                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   22                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  176    0
END

RDKit          3D

87 88  0  0  0  0  0  0  0  0999 V2000
   -6.3433   -0.5512    3.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.4293    3.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8965    0.3606    1.7700 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1820    1.6934   -2.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3106    3.7063    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6567    0.6605   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8058   -4.5776   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S)-3-[(2S,3R)-3-(Acetyloxy)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-{[(2S)-2-({1-hydroxy-2-[(1-hydroxy-2-methylpropylidene)amino]ethylidene}amino)-3-phenylpropanoyl]oxy}propanoate	Generator

Chemical Formula

C₃₀H₄₄N₄O₉

Average Mass

604.7010 Da

Monoisotopic Mass

604.31083 Da

IUPAC Name

(3S)-3-[(2S,3R)-3-(acetyloxy)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-({2-[2-(2-methylpropanamido)acetamido]-3-phenylpropanoyl}oxy)propanoic acid

Traditional Name

(3S)-3-[(2S,3R)-3-(acetyloxy)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-({2-[2-(2-methylpropanamido)acetamido]-3-phenylpropanoyl}oxy)propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)[C@H](N)C(=O)N1CC[C@@H](OC(C)=O)[C@H]1[C@H](CC(O)=O)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)C

InChI Identifier

InChI=1S/C30H44N4O9/c1-6-18(4)26(31)29(40)34-13-12-22(42-19(5)35)27(34)23(15-25(37)38)43-30(41)21(14-20-10-8-7-9-11-20)33-24(36)16-32-28(39)17(2)3/h7-11,17-18,21-23,26-27H,6,12-16,31H2,1-5H3,(H,32,39)(H,33,36)(H,37,38)/t18?,21-,22+,23-,26-,27-/m0/s1

InChI Key

OOZXZLMNWFHGNB-NZEUKUFQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	27809474
Streptomyces rimosus	LOTUS Database	35616633

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	-0.53	ALOGPS
logP	-1.3	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	194.43 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	153.21 m³·mol⁻¹	ChemAxon
Polarizability	63.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028364

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

146684521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rimosamide A (NP0015867)

MOL for NP0015867 (Rimosamide A)

3D MOL for NP0015867 (Rimosamide A)

3D SDF for NP0015867 (Rimosamide A)

3D-SDF for NP0015867 (Rimosamide A)

PDB for NP0015867 (Rimosamide A)

3D PDB for NP0015867 (Rimosamide A)

SMILES for NP0015867 (Rimosamide A)

INCHI for NP0015867 (Rimosamide A)

Structure for NP0015867 (Rimosamide A)

3D Structure for NP0015867 (Rimosamide A)