NP-MRD: Showing NP-Card for JBIR-56 (NP0010166)

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Record Information

Version

2.0

Created at

2021-01-05 19:46:51 UTC

Updated at

2021-07-15 17:05:20 UTC

NP-MRD ID

NP0010166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-56

Provided By

NPAtlas

Description

(2S)-2-{[2-({[3-ethyl-5-oxo-6-(propan-2-yl)-4,5-dihydropyrazin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}propanoic 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. JBIR-56 is found in Streptomyces. JBIR-56 was first documented in 2011 (PMID: 21728289). Based on a literature review very few articles have been published on (2S)-2-{[2-({[3-ethyl-5-oxo-6-(propan-2-yl)-4,5-dihydropyrazin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106553D          

 58 58  0  0  0  0            999 V2000
    1.8628    3.5629   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    2.3163   -2.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7658    1.2425   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    1.0146   -1.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    0.0862   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -0.0856   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.6699    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -1.7915    0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4133   -1.6331    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -2.3585    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.4277    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.5240   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    0.5927   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.4356   -1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -0.0053   -0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    0.1621   -0.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6816    0.9910    0.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3306    2.4453    0.7680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3864    3.2427   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    2.7090    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -1.2315   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.0829   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -1.5893    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -2.9885   -0.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6021   -3.6022    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -2.9240   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -1.9558   -1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469   -4.0024   -1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    4.4133   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    3.9804   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    3.4683   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.9463   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.6399   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    1.6006   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -2.6669    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -2.5568    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -1.2991    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -0.7691    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -3.4624    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -2.3421   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -1.8368    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -0.6723    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.6254   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    0.9834    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.5377    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    2.8995    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    3.5238   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    4.2442   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    2.8233   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    2.3933    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.2456    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    3.8262    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.9005    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -3.5239   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -4.5155    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -2.8852    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -3.8522    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934   -3.8452   -0.6757 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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 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  1  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
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12  3  2  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  4 34  1  0  0  0  0
  8 35  1  1  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  6  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  6  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    1.8628    3.5629   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    2.3163   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    1.2425   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    1.0146   -1.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    0.0862   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -0.0856   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.6699    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -1.7915    0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4133   -1.6331    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -2.3585    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.4277    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.5240   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    0.5927   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.4356   -1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -0.0053   -0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    0.1621   -0.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6816    0.9910    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    2.4453    0.7680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3864    3.2427   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    2.7090    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -1.2315   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.0829   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -1.5893    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -2.9885   -0.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6021   -3.6022    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -2.9240   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -1.9558   -1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469   -4.0024   -1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    4.4133   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    3.9804   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    3.4683   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.9463   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.6399   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    1.6006   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -2.6669    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -2.5568    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -1.2991    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -0.7691    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -3.4624    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -2.3421   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -1.8368    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -0.6723    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.6254   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    0.9834    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.5377    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    2.8995    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    3.5238   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    4.2442   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    2.8233   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    2.3933    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.2456    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    3.8262    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.9005    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -3.5239   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -4.5155    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -2.8852    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -3.8522    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934   -3.8452   -0.6757 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 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  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 12  3  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  8 35  1  1
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 15 42  1  0
 16 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  1
 19 47  1  0
 19 48  1  0
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 20 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 24 54  1  6
 25 55  1  0
 25 56  1  0
 25 57  1  0
 28 58  1  0
M  END


  Mrv1652306242106553D          

 58 58  0  0  0  0            999 V2000
    1.8628    3.5629   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    2.3163   -2.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7658    1.2425   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    1.0146   -1.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    0.0862   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -0.0856   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.6699    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -1.7915    0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4133   -1.6331    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -2.3585    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.4277    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.5240   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    0.5927   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.4356   -1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -0.0053   -0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    0.1621   -0.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6816    0.9910    0.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3306    2.4453    0.7680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3864    3.2427   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    2.7090    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -1.2315   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.0829   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -1.5893    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -2.9885   -0.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6021   -3.6022    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -2.9240   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -1.9558   -1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469   -4.0024   -1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    4.4133   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    3.9804   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    3.4683   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.9463   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.6399   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    1.6006   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -2.6669    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -2.5568    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -1.2991    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -0.7691    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -3.4624    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -2.3421   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -1.8368    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -0.6723    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.6254   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    0.9834    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.5377    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    2.8995    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    3.5238   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    4.2442   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    2.8233   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    2.3933    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.2456    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    3.8262    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.9005    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -3.5239   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -4.5155    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -2.8852    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -3.8522    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934   -3.8452   -0.6757 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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 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  1  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
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12  3  2  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  4 34  1  0  0  0  0
  8 35  1  1  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  6  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  6  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C(N([H])C(=O)C(=N1)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H30N4O5/c1-7-12-15(23-14(10(4)5)17(25)21-12)18(26)22-13(8-9(2)3)16(24)20-11(6)19(27)28/h9-11,13H,7-8H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)(H,27,28)/t11-,13+/m0/s1

> <INCHI_KEY>
XNVDHFYDNXAOFB-AMGKYWFPSA-N

> <FORMULA>
C19H30N4O5

> <MOLECULAR_WEIGHT>
394.472

> <EXACT_MASS>
394.221620082

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.61828319969911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-{[3-ethyl-5-oxo-6-(propan-2-yl)-4,5-dihydropyrazin-2-yl]formamido}-4-methylpentanamido]propanoic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.4503340920000003

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.266460646538865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7059622487046324

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1844419571760931

> <JCHEM_POLAR_SURFACE_AREA>
136.95999999999998

> <JCHEM_REFRACTIVITY>
104.18919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(3-ethyl-6-isopropyl-5-oxo-4H-pyrazin-2-yl)formamido]-4-methylpentanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    1.8628    3.5629   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    2.3163   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    1.2425   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    1.0146   -1.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    0.0862   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -0.0856   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.6699    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -1.7915    0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4133   -1.6331    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -2.3585    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.4277    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.5240   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    0.5927   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.4356   -1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -0.0053   -0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    0.1621   -0.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6816    0.9910    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    2.4453    0.7680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3864    3.2427   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    2.7090    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -1.2315   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.0829   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -1.5893    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -2.9885   -0.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6021   -3.6022    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -2.9240   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -1.9558   -1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469   -4.0024   -1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    4.4133   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    3.9804   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    3.4683   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.9463   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.6399   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    1.6006   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -2.6669    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -2.5568    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -1.2991    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -0.7691    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -3.4624    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -2.3421   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -1.8368    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -0.6723    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.6254   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    0.9834    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.5377    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    2.8995    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    3.5238   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    4.2442   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    2.8233   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    2.3933    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.2456    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    3.8262    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.9005    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -3.5239   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -4.5155    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -2.8852    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -3.8522    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934   -3.8452   -0.6757 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 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  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 12  3  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  8 35  1  1
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 15 42  1  0
 16 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  1
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 24 54  1  6
 25 55  1  0
 25 56  1  0
 25 57  1  0
 28 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.863   3.563  -1.680  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.228   2.316  -2.448  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.766   1.242  -1.576  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.123   1.015  -1.588  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.668   0.086  -0.805  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.920  -0.086  -0.852  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.864  -0.670   0.040  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.492  -1.792   0.730  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.413  -1.633   2.246  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.744  -2.358   0.199  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.537  -0.428   0.033  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.943   0.524  -0.768  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.498   0.593  -0.769  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.044   1.436  -1.694  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.476  -0.005  -0.055  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.887   0.162  -0.263  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.682   0.991   0.641  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.331   2.445   0.768  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.386   3.243  -0.494  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.101   2.709   1.551  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.401  -1.232  -0.495  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.747  -2.083  -1.109  0.00  0.00           O+0
HETATM   23  N   UNK     0      -3.704  -1.589   0.022  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.142  -2.989  -0.189  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.602  -3.602   1.094  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.349  -2.924  -1.105  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.514  -1.956  -1.880  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.247  -4.002  -1.017  0.00  0.00           O+0
HETATM   29  H   UNK     0       2.577   4.413  -1.948  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.877   3.980  -1.921  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.046   3.468  -0.574  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.506   1.946  -3.161  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.105   2.640  -3.119  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.738   1.601  -2.227  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.693  -2.667   0.577  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.197  -2.557   2.777  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.469  -1.299   2.567  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.775  -0.769   2.485  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.789  -3.462   0.466  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.859  -2.342  -0.907  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.643  -1.837   0.618  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.250  -0.672   0.751  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.940   0.625  -1.325  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.751   0.983   0.233  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.729   0.538   1.643  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.184   2.900   1.407  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.417   3.524  -0.938  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.854   4.244  -0.236  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.109   2.823  -1.240  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.330   2.393   2.614  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.191   2.246   1.190  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.940   3.826   1.623  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.286  -0.901   0.524  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.322  -3.524  -0.663  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.211  -4.516   0.850  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.308  -2.885   1.578  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.793  -3.852   1.777  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.193  -3.845  -0.676  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   12                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9   10   35                                             
CONECT    9    8   36   37   38                                             
CONECT   10    8   39   40   41                                             
CONECT   11    7   12                                                       
CONECT   12   11   13    3                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   42                                                  
CONECT   16   15   17   21   43                                             
CONECT   17   16   18   44   45                                             
CONECT   18   17   19   20   46                                             
CONECT   19   18   47   48   49                                             
CONECT   20   18   50   51   52                                             
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   53                                                  
CONECT   24   23   25   26   54                                             
CONECT   25   24   55   56   57                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   58                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    4                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   28                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

RDKit          3D

58 58  0  0  0  0  0  0  0  0999 V2000
    1.8628    3.5629   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    2.3163   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    1.2425   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    1.0146   -1.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    0.0862   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -0.0856   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.6699    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -1.7915    0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4133   -1.6331    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -2.3585    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.4277    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.5240   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    0.5927   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.4356   -1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3306    2.4453    0.7680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3864    3.2427   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    2.7090    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -1.2315   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.0829   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -1.5893    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -2.9885   -0.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6021   -3.6022    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -2.9240   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -1.9558   -1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469   -4.0024   -1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    4.4133   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    3.9804   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    3.4683   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.9463   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.6399   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    1.6006   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -2.6669    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -2.5568    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -1.2991    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -0.7691    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -3.4624    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -2.3421   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -1.8368    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -0.6723    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.6254   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    0.9834    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.5377    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    2.8995    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    3.5238   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    4.2442   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    2.8233   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    2.3933    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.2456    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    3.8262    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.9005    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -3.5239   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -4.5155    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -2.8852    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -3.8522    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934   -3.8452   -0.6757 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 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  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 12  3  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  8 35  1  1
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 15 42  1  0
 16 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  1
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 24 54  1  6
 25 55  1  0
 25 56  1  0
 25 57  1  0
 28 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[2-({[3-ethyl-5-oxo-6-(propan-2-yl)-4,5-dihydropyrazin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}propanoate	Generator

Chemical Formula

C₁₉H₃₀N₄O₅

Average Mass

394.4720 Da

Monoisotopic Mass

394.22162 Da

IUPAC Name

(2S)-2-[(2R)-2-{[3-ethyl-5-oxo-6-(propan-2-yl)-4,5-dihydropyrazin-2-yl]formamido}-4-methylpentanamido]propanoic acid

Traditional Name

(2S)-2-[(2R)-2-[(3-ethyl-6-isopropyl-5-oxo-4H-pyrazin-2-yl)formamido]-4-methylpentanamido]propanoic acid

CAS Registry Number

Not Available

SMILES

CCC1=C(N=C(C(C)C)C(=O)N1)C(=O)NC(CC(C)C)C(=O)N[C@@H](C)C(O)=O

InChI Identifier

InChI=1S/C19H30N4O5/c1-7-12-15(23-14(10(4)5)17(25)21-12)18(26)22-13(8-9(2)3)16(24)20-11(6)19(27)28/h9-11,13H,7-8H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)(H,27,28)/t11-,13?/m0/s1

InChI Key

XNVDHFYDNXAOFB-AMGKYWFPSA-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	21728289

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
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Pyrazinecarboxamide
Pyrazine carboxylic acid or derivatives
2-heteroaryl carboxamide
Pyrazine
Fatty acyl
N-acyl-amine
Fatty amide
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.32	ALOGPS
logP	1.45	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	104.19 m³·mol⁻¹	ChemAxon
Polarizability	42.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006655

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584981

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Motohashi K, Inaba K, Fuse S, Doi T, Izumikawa M, Khan ST, Takagi M, Takahashi T, Shin-ya K: JBIR-56 and JBIR-57, 2(1H)-pyrazinones from a marine sponge-derived Streptomyces sp. SpD081030SC-03. J Nat Prod. 2011 Jul 22;74(7):1630-5. doi: 10.1021/np200386c. Epub 2011 Jul 5. [PubMed:21728289 ]

Showing NP-Card for JBIR-56 (NP0010166)

MOL for NP0010166 (JBIR-56)

3D MOL for NP0010166 (JBIR-56)

3D SDF for NP0010166 (JBIR-56)

3D-SDF for NP0010166 (JBIR-56)

PDB for NP0010166 (JBIR-56)

3D PDB for NP0010166 (JBIR-56)

SMILES for NP0010166 (JBIR-56)

INCHI for NP0010166 (JBIR-56)

Structure for NP0010166 (JBIR-56)

3D Structure for NP0010166 (JBIR-56)