NP-MRD: Showing NP-Card for n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid (NP0209271)

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Record Information

Version

2.0

Created at

2022-09-05 06:36:54 UTC

Updated at

2022-09-05 06:36:54 UTC

NP-MRD ID

NP0209271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid

Description

N-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid is found in Xenorhabdus nematophila. Based on a literature review very few articles have been published on N-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052208362D          

 79 79  0  0  0  0            999 V2000
    1.7749  -13.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893  -13.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038  -13.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183  -13.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328  -13.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472  -13.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617  -13.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7762  -13.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4906  -13.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051  -13.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9196  -13.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341  -13.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3485  -13.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0630  -13.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7775  -12.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2064  -12.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9209  -13.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6354  -13.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3498  -13.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643  -13.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3498  -14.3132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643  -14.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2077  -14.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9222  -14.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6367  -14.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6367  -13.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3511  -14.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643  -15.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3498  -16.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1263  -16.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6314  -17.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9317  -21.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2795  -22.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3908  -23.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7385  -23.5278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1681  -21.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5159  -21.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272  -22.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6841  -22.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2683  -22.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6409  -20.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773  -20.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251  -20.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7660  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0024  -19.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3501  -19.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5865  -19.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9343  -20.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1707  -19.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4183  -19.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3070  -18.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5434  -17.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9592  -17.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1956  -17.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0843  -16.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7366  -16.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252  -15.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2775  -14.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8479  -16.9881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5002  -16.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3711  -15.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 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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 15 16  1  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
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
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 37 38  1  0  0  0  0
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 41 42  2  0  0  0  0
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 45 46  1  0  0  0  0
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 78 79  1  0  0  0  0
M  END

     RDKit          3D

186186  0  0  0  0  0  0  0  0999 V2000
   -3.4483   -7.6990   -3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -7.8106   -2.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5608   -8.4457   -0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772   -7.5063    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -6.3102    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -5.5024   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -4.2647    0.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0391   -3.4361    1.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -3.4730    2.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8895    0.7987    1.8613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1479    1.1462    2.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7666    1.8856    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2721    2.5929    3.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7030   -1.7255    2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2106   -1.8876    2.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052208362D          

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   16.1263  -16.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6314  -17.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1671  -17.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2500  -18.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5978  -19.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7091  -20.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4727  -20.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0568  -20.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8204  -20.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9317  -21.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2795  -22.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3908  -23.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7385  -23.5278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1681  -21.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5159  -21.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272  -22.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7523  -21.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000  -22.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3364  -21.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6841  -22.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205  -21.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2683  -22.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6409  -20.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773  -20.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251  -20.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7660  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0024  -19.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3501  -19.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5865  -19.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9343  -20.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1707  -19.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4183  -19.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3070  -18.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5434  -17.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9592  -17.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1956  -17.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0843  -16.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7366  -16.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252  -15.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2775  -14.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8479  -16.9881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5002  -16.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3711  -15.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 44  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 53  1  4  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 68 62  1  4  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 77 71  1  4  0  0  0
 77 78  2  0  0  0  0
 36 78  1  0  0  0  0
 78 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(O)CC(O)=NCC(O)=NC(CCCNC(N)=N)C(O)=NC1CCCCN=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C55H107N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-40(71)38-47(72)64-39-48(73)65-42(31-24-37-63-55(60)61)50(75)67-46-30-18-23-36-62-49(74)41(26-14-19-32-56)66-51(76)43(27-15-20-33-57)68-52(77)44(28-16-21-34-58)69-53(78)45(70-54(46)79)29-17-22-35-59/h40-46,71H,2-39,56-59H2,1H3,(H,62,74)(H,64,72)(H,65,73)(H,66,76)(H,67,75)(H,68,77)(H,69,78)(H,70,79)(H4,60,61,63)

> <INCHI_KEY>
BUDKJEZKTRMYTO-UHFFFAOYSA-N

> <FORMULA>
C55H107N15O9

> <MOLECULAR_WEIGHT>
1122.557

> <EXACT_MASS>
1121.837620085

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
131.80038110371916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid

> <JCHEM_LOGP>
4.2095584774453965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
3.493435647293059

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.048014578982432

> <JCHEM_PKA_STRONGEST_BASIC>
11.966052909047738

> <JCHEM_POLAR_SURFACE_AREA>
446.93000000000006

> <JCHEM_REFRACTIVITY>
320.7485

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       3.313 -24.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.647 -25.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.980 -24.408   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.314 -25.178   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.648 -24.408   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.982 -25.178   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.315 -24.408   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.649 -25.178   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.983 -24.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.316 -25.178   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.650 -24.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.984 -25.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.317 -24.408   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.651 -25.178   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.985 -24.408   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.985 -22.868   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      23.318 -25.178   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.652 -24.408   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.652 -22.868   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      25.986 -25.178   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      27.319 -24.408   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.653 -25.178   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      29.987 -24.408   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      28.653 -26.718   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      29.987 -27.488   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.320 -26.718   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.654 -27.488   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.988 -26.718   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      35.321 -27.488   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      36.655 -26.718   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      36.655 -25.178   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      37.989 -27.488   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      29.987 -29.028   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      31.320 -29.798   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      28.653 -29.798   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      28.653 -31.338   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.102 -30.817   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.045 -32.035   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.179 -33.308   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.333 -34.986   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      29.116 -35.929   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      29.324 -37.455   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      30.749 -38.038   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      28.106 -38.398   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.531 -38.981   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.739 -40.507   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.522 -41.450   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.729 -42.976   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      27.512 -43.918   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      28.314 -39.924   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      27.096 -40.867   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      27.304 -42.393   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      25.671 -40.284   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.453 -41.227   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.028 -40.644   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.810 -41.587   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.385 -41.004   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      19.167 -41.946   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      25.463 -38.758   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      24.038 -38.175   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      22.820 -39.118   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      23.830 -36.649   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.404 -36.066   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.187 -37.009   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.762 -36.426   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.544 -37.369   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      17.119 -36.786   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      25.047 -35.706   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0      24.840 -34.180   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      23.414 -33.597   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      26.057 -33.237   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      24.632 -32.654   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      24.424 -31.128   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      25.642 -30.185   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      25.434 -28.659   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      26.651 -27.716   0.000  0.00  0.00           N+0
HETATM   77  N   UNK     0      25.849 -31.711   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0      27.067 -30.768   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      26.826 -29.247   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   78                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   44   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   53   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   68                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   62   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   77                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75                                                            
CONECT   77   71   78                                                       
CONECT   78   77   36   79                                                  
CONECT   79   78                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  158    0
END

View in JSmol

Synonyms

Value	Source
N-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidate	Generator

Chemical Formula

C₅₅H₁₀₇N₁₅O₉

Average Mass

1122.5570 Da

Monoisotopic Mass

1121.83762 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(O)CC(O)=NCC(O)=NC(CCCNC(N)=N)C(O)=NC1CCCCN=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C1O

InChI Identifier

InChI=1S/C55H107N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-40(71)38-47(72)64-39-48(73)65-42(31-24-37-63-55(60)61)50(75)67-46-30-18-23-36-62-49(74)41(26-14-19-32-56)66-51(76)43(27-15-20-33-57)68-52(77)44(28-16-21-34-58)69-53(78)45(70-54(46)79)29-17-22-35-59/h40-46,71H,2-39,56-59H2,1H3,(H,62,74)(H,64,72)(H,65,73)(H,66,76)(H,67,75)(H,68,77)(H,69,78)(H,70,79)(H4,60,61,63)

InChI Key

BUDKJEZKTRMYTO-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Xenorhabdus nematophila	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Arginine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Guanidine
Lactam
Organoheterocyclic compound
Carboximidamide
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Imine
Primary aliphatic amine
Alcohol
Organic oxide
Carbonyl group
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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

External Links

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

76029999

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid (NP0209271)

MOL for NP0209271 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid)

3D MOL for NP0209271 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid)

3D SDF for NP0209271 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid)

3D-SDF for NP0209271 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid)

PDB for NP0209271 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid)

3D PDB for NP0209271 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid)

SMILES for NP0209271 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid)

INCHI for NP0209271 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid)

Structure for NP0209271 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid)

3D Structure for NP0209271 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyheptadecanimidic acid)