NP-MRD: Showing NP-Card for 2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid (NP0154833)

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Record Information

Version

2.0

Created at

2022-09-02 11:48:19 UTC

Updated at

2022-09-02 11:48:19 UTC

NP-MRD ID

NP0154833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid

Description

2-({[1-(5-Carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic 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. Based on a literature review very few articles have been published on 2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213482D          

 54 57  0  0  0  0            999 V2000
    8.7650   -4.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548   -4.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   -5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -5.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -6.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -7.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -6.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -5.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -5.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -4.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548   -2.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -1.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    0.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    1.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    2.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080    1.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790    3.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    3.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8577    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301    3.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    3.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -1.7150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7650   -0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    0.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954   -0.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654    0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -4.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -4.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  2  0  0  0  0
 37 38  1  4  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 16 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 14 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
    3.1674    6.6850    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    6.2199    0.8493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    6.7640    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    8.0466    0.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8586    2.1130   -2.3490 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.2267    0.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6922    1.3106    0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    0.3750    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -0.8741    0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.5170    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    1.6967   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.7962   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7229    0.7207   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1019    0.7877   -0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6875    2.0161   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813   -0.4928    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9922   -1.6540    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3491   -2.0127    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324   -1.2779    3.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0083    0.0010    3.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553   -2.0976    4.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0880   -3.2072    2.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4380   -3.9846    1.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0982   -3.6539   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4473   -4.4331   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0886   -4.0682   -2.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3894   -2.5150   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3732   -1.2042    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -2.4365    0.5836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7807   -3.0511    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0653   -1.8523   -0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9070   -1.4758   -1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -0.8371   -2.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -1.5783   -1.9974 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -1.9020   -1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964   -3.2815   -2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892   -4.0929   -2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3246   -1.0558   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
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 55 54  1  0
 54 52  1  0
 52 53  1  0
 52 48  2  0
 48 47  1  0
 47 45  2  0
 45 46  1  0
 45 44  1  0
 44 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  6
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 11  9  1  0
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 35 15  1  0
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 55100  1  0
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 42 86  1  0
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 26 73  1  0
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 26 75  1  0
 25 71  1  0
 25 72  1  0
  9 63  1  6
  7 61  1  1
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  6 59  1  0
  6 60  1  0
  5 58  1  0
  4 56  1  0
  4 57  1  0
  2  1  1  0
 51 92  1  0
M  END


  Mrv1652309022213482D          

 54 57  0  0  0  0            999 V2000
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    5.7323   -0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    1.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    2.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080    1.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790    3.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    3.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8577    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301    3.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    3.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -1.7150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7650   -0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    0.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954   -0.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654    0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -4.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -4.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 26 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  2  0  0  0  0
 37 38  1  4  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 16 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 14 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)=C(N=C(O)C1N(CCC1(C)O)C(=O)C(N=C(O)C1=CC=C(OC)C(=C1)C1=C2C=CC=CC2=NC=C1C(C)=C)C(Cl)C(O)CNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46ClN7O8/c1-7-20(4)30(36(51)52)44-34(49)32-38(5,53)14-15-46(32)35(50)31(29(39)26(47)18-43-37(40)41)45-33(48)21-12-13-27(54-6)23(16-21)28-22-10-8-9-11-25(22)42-17-24(28)19(2)3/h8-13,16-17,26,29,31-32,47,53H,2,7,14-15,18H2,1,3-6H3,(H,44,49)(H,45,48)(H,51,52)(H4,40,41,43)

> <INCHI_KEY>
FQXJQQVRRYFDJH-UHFFFAOYSA-N

> <FORMULA>
C38H46ClN7O8

> <MOLECULAR_WEIGHT>
764.28

> <EXACT_MASS>
763.3096392

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
78.29988794963909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.1670701091197364

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.7224273440718756

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.138918051638982

> <JCHEM_PKA_STRONGEST_BASIC>
11.253526413022259

> <JCHEM_POLAR_SURFACE_AREA>
247.26999999999998

> <JCHEM_REFRACTIVITY>
213.25129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      16.361  -8.731   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.849  -8.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.345  -6.985   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.841  -9.604   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.345 -11.059   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.337 -12.223   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.825 -11.932   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.816 -13.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.304 -12.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.800 -11.350   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.808 -10.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.320 -10.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.329  -9.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.825  -7.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.833  -6.694   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.329  -5.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -4.074   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.849  -4.365   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      12.833  -2.619   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.841  -1.455   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.345   1.164   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      11.825   0.291   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.700  -0.761   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.352  -0.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.643   1.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.109   1.626   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.613   3.035   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.171   1.686   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.915   3.034   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.120   4.352   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      13.455   3.064   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      14.199   4.412   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.403   5.730   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.148   7.079   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.864   5.701   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.739   4.442   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.534   3.123   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.483   5.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.687   7.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.353  -1.746   0.000  0.00  0.00           C+0
HETATM   42 Cl   UNK     0      15.857  -3.201   0.000  0.00  0.00          Cl+0
HETATM   43  C   UNK     0      16.361  -0.582   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.857   0.873   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.874  -0.873   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      18.882   0.291   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      20.394   0.000   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      20.898  -1.455   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      21.402   1.164   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      10.816  -4.948   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.808  -6.112   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.312  -7.567   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.304  -8.731   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.792  -8.440   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13   15   52                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   50                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   41                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   23   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   20   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   16   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   14   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Value	Source
2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoate	Generator

Chemical Formula

C₃₈H₄₆ClN₇O₈

Average Mass

764.2800 Da

Monoisotopic Mass

763.30964 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)=C(N=C(O)C1N(CCC1(C)O)C(=O)C(N=C(O)C1=CC=C(OC)C(=C1)C1=C2C=CC=CC2=NC=C1C(C)=C)C(Cl)C(O)CNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C38H46ClN7O8/c1-7-20(4)30(36(51)52)44-34(49)32-38(5,53)14-15-46(32)35(50)31(29(39)26(47)18-43-37(40)41)45-33(48)21-12-13-27(54-6)23(16-21)28-22-10-8-9-11-25(22)42-17-24(28)19(2)3/h8-13,16-17,26,29,31-32,47,53H,2,7,14-15,18H2,1,3-6H3,(H,44,49)(H,45,48)(H,51,52)(H4,40,41,43)

InChI Key

FQXJQQVRRYFDJH-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

Not Available

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
Phenylquinoline
N-acyl-alpha amino acid or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
Hippuric acid or derivatives
4-phenylpyridine
Alpha-amino acid amide
Alpha-amino acid or derivatives
Quinoline
Benzamide
Benzoic acid or derivatives
N-acylpyrrolidine
Phenol ether
Phenoxy compound
Anisole
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Methoxybenzene
Benzoyl
Alkyl aryl ether
Monocyclic benzene moiety
Pyridine
Benzenoid
Pyrrolidine
Heteroaromatic compound
Tertiary alcohol
Tertiary carboxylic acid amide
Carboxamide group
Chlorohydrin
Guanidine
Halohydrin
Secondary carboxylic acid amide
Secondary alcohol
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carboximidamide
Carboxylic acid
Ether
Organopnictogen compound
Alcohol
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organochloride
Alkyl chloride
Alkyl halide
Organic oxygen compound
Imine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.69	ALOGPS
logP	1.17	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	11.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	247.27 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	213.25 m³·mol⁻¹	ChemAxon
Polarizability	78.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

85118225

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid (NP0154833)

MOL for NP0154833 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid)

3D MOL for NP0154833 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid)

3D SDF for NP0154833 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid)

3D-SDF for NP0154833 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid)

PDB for NP0154833 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid)

3D PDB for NP0154833 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid)

SMILES for NP0154833 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid)

INCHI for NP0154833 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid)

Structure for NP0154833 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid)

3D Structure for NP0154833 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-methoxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-hydroxy-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpent-2-enoic acid)