NP-MRD: Showing NP-Card for WF-14865B (NP0003344)

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Record Information

Version

2.0

Created at

2020-12-09 00:38:02 UTC

Updated at

2021-07-15 16:46:11 UTC

NP-MRD ID

NP0003344

Secondary Accession Numbers

None

Natural Product Identification

Common Name

WF-14865B

Provided By

NPAtlas

Description

(1S,2S)-2-{[(1S)-1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}cyclopropane-1-carboxylic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. WF-14865B is found in Aphanoascus fulvescens. Based on a literature review very few articles have been published on (1S,2S)-2-{[(1S)-1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}cyclopropane-1-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117473D          

 53 54  0  0  0  0            999 V2000
   -2.6197    4.2908    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    2.9456   -0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3465    2.1467   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    2.3564    0.5564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5859    1.0468    0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5471   -0.0101   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.7098   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -0.4211   -2.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -1.7992   -1.4614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7967   -2.6852   -0.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8408   -1.7009   -0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0070   -2.2781   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -3.3037   -2.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444   -1.6834   -1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    0.5875    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.5379    1.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.4326    1.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    1.0618    2.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637   -0.1641    2.1530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8231    0.1897    0.8422 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5782   -0.9926    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910   -1.3154    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938   -2.4508   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -2.8702   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -4.0341   -1.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -1.9644   -0.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    4.0623    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    4.8378    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    4.8665   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    3.1999   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    2.8471   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    1.5445    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    1.5465   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    3.0757    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    2.2856    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.2121   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.2594    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -2.3293   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.4299    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -3.7487   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -0.7959   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598   -0.6712   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    2.3921    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.8830    3.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.8865    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.0046    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -0.3803    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.4493    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    1.0175    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -0.7083    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -4.8624   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -4.0414   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522   -2.0122   -0.8599 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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  2  0  0  0  0
 12 14  1  0  0  0  0
  5 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11  9  1  0  0  0  0
 26 21  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
  9 38  1  6  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  1  0  0  0
 14 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -2.6197    4.2908    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    2.9456   -0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3465    2.1467   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    2.3564    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    1.0468    0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5471   -0.0101   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.7098   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -0.4211   -2.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -1.7992   -1.4614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7967   -2.6852   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -1.7009   -0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0070   -2.2781   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -3.3037   -2.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444   -1.6834   -1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    0.5875    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.5379    1.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.4326    1.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    1.0618    2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -0.1641    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    0.1897    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.9926    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910   -1.3154    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938   -2.4508   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -2.8702   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -4.0341   -1.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -1.9644   -0.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    4.0623    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    4.8378    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    4.8665   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    3.1999   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    2.8471   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    1.5445    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    1.5465   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    3.0757    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    2.2856    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.2121   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.2594    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -2.3293   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.4299    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -3.7487   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -0.7959   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598   -0.6712   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    2.3921    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.8830    3.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.8865    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.0046    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -0.3803    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.4493    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    1.0175    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -0.7083    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -4.8624   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -4.0414   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522   -2.0122   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
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 17 18  1  0
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 19 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 11  9  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
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  2 30  1  6
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  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  9 38  1  6
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 11 41  1  1
 14 42  1  0
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 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
M  END


  Mrv1652306242117473D          

 53 54  0  0  0  0            999 V2000
   -2.6197    4.2908    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    2.9456   -0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3465    2.1467   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    2.3564    0.5564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5859    1.0468    0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5471   -0.0101   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.7098   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -0.4211   -2.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -1.7992   -1.4614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7967   -2.6852   -0.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8408   -1.7009   -0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0070   -2.2781   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -3.3037   -2.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444   -1.6834   -1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    0.5875    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.5379    1.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.4326    1.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    1.0618    2.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637   -0.1641    2.1530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8231    0.1897    0.8422 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5782   -0.9926    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910   -1.3154    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938   -2.4508   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -2.8702   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1274   -1.9644   -0.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    4.0623    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    4.8378    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    4.8665   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    3.1999   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    2.8471   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    1.5445    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    1.5465   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    3.0757    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    2.2856    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.2121   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.2594    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -2.3293   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.4299    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -3.7487   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -0.7959   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598   -0.6712   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    2.3921    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.8830    3.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.8865    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.0046    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -0.3803    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.4493    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    1.0175    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -0.7083    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -4.8624   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -4.0414   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522   -2.0122   -0.8599 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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  2  0  0  0  0
 12 14  1  0  0  0  0
  5 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11  9  1  0  0  0  0
 26 21  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
  9 38  1  6  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  1  0  0  0
 14 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])N=C(N([H])[H])N1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N5O4/c1-9(2)6-13(22-14(23)11-7-12(11)16(25)26)15(24)19-5-3-4-10-8-20-17(18)21-10/h8-9,11-13H,3-7H2,1-2H3,(H,19,24)(H,22,23)(H,25,26)(H3,18,20,21)/t11-,12-,13-/m0/s1

> <INCHI_KEY>
LTUMHXPXPQDFAN-AVGNSLFASA-N

> <FORMULA>
C17H27N5O4

> <MOLECULAR_WEIGHT>
365.434

> <EXACT_MASS>
365.206304369

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.617758550108185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-2-{[(1S)-1-{[3-(2-amino-1H-imidazol-5-yl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-1.4340731186755182

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.522316693462137

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2945888867997715

> <JCHEM_PKA_STRONGEST_BASIC>
9.110371326321712

> <JCHEM_POLAR_SURFACE_AREA>
150.2

> <JCHEM_REFRACTIVITY>
95.10130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-2-{[(1S)-1-{[3-(2-amino-3H-imidazol-4-yl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}cyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -2.6197    4.2908    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    2.9456   -0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3465    2.1467   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    2.3564    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    1.0468    0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5471   -0.0101   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.7098   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -0.4211   -2.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -1.7992   -1.4614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7967   -2.6852   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -1.7009   -0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0070   -2.2781   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -3.3037   -2.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444   -1.6834   -1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    0.5875    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.5379    1.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.4326    1.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    1.0618    2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -0.1641    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    0.1897    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.9926    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910   -1.3154    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938   -2.4508   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -2.8702   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -4.0341   -1.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -1.9644   -0.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    4.0623    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    4.8378    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    4.8665   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    3.1999   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    2.8471   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    1.5445    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    1.5465   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    3.0757    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    2.2856    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.2121   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.2594    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -2.3293   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.4299    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -3.7487   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -0.7959   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598   -0.6712   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    2.3921    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.8830    3.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.8865    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.0046    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -0.3803    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.4493    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    1.0175    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -0.7083    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -4.8624   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -4.0414   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522   -2.0122   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  2  0
 12 14  1  0
  5 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  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 11  9  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  9 38  1  6
 10 39  1  0
 10 40  1  0
 11 41  1  1
 14 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  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      -2.620   4.291   0.115  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.123   2.946  -0.446  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.346   2.147  -0.752  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.198   2.356   0.556  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.586   1.047   0.210  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.547  -0.010  -0.002  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.534  -0.710  -1.226  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.697  -0.421  -2.131  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.511  -1.799  -1.461  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.797  -2.685  -0.282  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.841  -1.701  -0.820  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.007  -2.278  -1.503  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.870  -3.304  -2.214  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.244  -1.683  -1.355  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.381   0.588   1.239  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.255  -0.538   1.743  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.436   1.433   1.639  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.420   1.062   2.630  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.164  -0.164   2.153  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.823   0.190   0.842  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.578  -0.993   0.326  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.891  -1.315   0.578  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.194  -2.451  -0.070  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.086  -2.870  -0.743  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.985  -4.034  -1.555  0.00  0.00           N+0
HETATM   26  N   UNK     0       4.127  -1.964  -0.481  0.00  0.00           N+0
HETATM   27  H   UNK     0      -3.405   4.062   0.863  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.787   4.838   0.587  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.102   4.867  -0.699  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.587   3.200  -1.388  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.198   2.847  -0.961  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.672   1.545   0.112  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.239   1.547  -1.694  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.360   3.076   0.740  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.735   2.286   1.543  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.031   1.212  -0.718  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.236  -0.259   0.724  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.469  -2.329  -2.449  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.409  -2.430   0.716  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.054  -3.749  -0.433  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.027  -0.796  -0.207  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.360  -0.671  -1.395  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.511   2.392   1.187  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.901   0.883   3.595  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.174   1.887   2.726  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.479  -1.005   2.116  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.962  -0.380   2.906  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.035   0.449   0.129  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.509   1.018   1.032  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.540  -0.708   1.212  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.424  -4.862  -1.298  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.505  -4.041  -2.449  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.152  -2.012  -0.860  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4   30                                             
CONECT    3    2   31   32   33                                             
CONECT    4    2    5   34   35                                             
CONECT    5    4    6   15   36                                             
CONECT    6    5    7   37                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   38                                             
CONECT   10    9   11   39   40                                             
CONECT   11   10   12    9   41                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   42                                                       
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   43                                                  
CONECT   18   17   19   44   45                                             
CONECT   19   18   20   46   47                                             
CONECT   20   19   21   48   49                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23   50                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   51   52                                                  
CONECT   26   24   21   53                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   14                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,2S)-2-{[(1S)-1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}cyclopropane-1-carboxylate	Generator

Chemical Formula

C₁₇H₂₇N₅O₄

Average Mass

365.4340 Da

Monoisotopic Mass

365.20630 Da

IUPAC Name

(1S,2S)-2-{[(1S)-1-{[3-(2-amino-1H-imidazol-5-yl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}cyclopropane-1-carboxylic acid

Traditional Name

(1S,2S)-2-{[(1S)-1-{[3-(2-amino-3H-imidazol-4-yl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}cyclopropane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)[C@H]1C[C@@H]1C(O)=O)C(=O)NCCCC1=CN=C(N)N1

InChI Identifier

InChI=1S/C17H27N5O4/c1-9(2)6-13(22-14(23)11-7-12(11)16(25)26)15(24)19-5-3-4-10-8-20-17(18)21-10/h8-9,11-13H,3-7H2,1-2H3,(H,19,24)(H,22,23)(H,25,26)(H3,18,20,21)/t11-,12-,13-/m0/s1

InChI Key

LTUMHXPXPQDFAN-AVGNSLFASA-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
Aphanoascus fulvescens	NPAtlas	10908107

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Imidazolyl carboxylic acid derivative
Aminoimidazole
Cyclopropanecarboxylic acid
Fatty acyl
Cyclopropanecarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Azole
Heteroaromatic compound
Imidazole
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen 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	0.32	ALOGPS
logP	-1.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	150.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	95.1 m³·mol⁻¹	ChemAxon
Polarizability	38.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011562

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9007968

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10832668

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for WF-14865B (NP0003344)

MOL for NP0003344 (WF-14865B)

3D MOL for NP0003344 (WF-14865B)

3D SDF for NP0003344 (WF-14865B)

3D-SDF for NP0003344 (WF-14865B)

PDB for NP0003344 (WF-14865B)

3D PDB for NP0003344 (WF-14865B)

SMILES for NP0003344 (WF-14865B)

INCHI for NP0003344 (WF-14865B)

Structure for NP0003344 (WF-14865B)

3D Structure for NP0003344 (WF-14865B)