NP-MRD: Showing NP-Card for Dynorphin A 9-17 (NP0339123)

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Record Information

Version

2.0

Created at

2024-09-11 19:47:47 UTC

Updated at

2024-09-11 19:47:47 UTC

NP-MRD ID

NP0339123

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dynorphin A 9-17

Description

Dynorphin A 9-17 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. Dynorphin A 9-17 is a very strong basic compound (based on its pKa). Different dynorphins show different receptor selectivities and potencies at receptors. Although KOR is the primary receptor for all dynorphins, the peptides do have some affinity for the μ-opioid receptor (MOR), d-opioid receptor (DOR), N-methyl-D-aspartic acid (NMDA)-type glutamate receptor. Dynorphins are stored in large (80-120 nm diameter) dense-core vesicles that are considerably larger than vesicles storing neurotransmitters.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016472D          

 84 86  0  0  1  0            999 V2000
   13.1169   -7.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3297   -9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1267  -14.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3130  -14.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2304  -10.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8377   -7.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4985  -10.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0998   -8.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2684   -4.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9329   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4158  -13.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4699   -5.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7884  -13.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261  -10.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870   -6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376   -6.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1724   -8.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4767   -8.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8028  -10.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -8.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8474   -5.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3874   -6.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905   -7.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7451  -11.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6002  -11.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3172   -8.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2750  -11.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3790   -8.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0132  -12.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8911  -13.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8910   -4.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0775  -13.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580  -10.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6249   -6.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1363   -9.5216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9526   -8.2547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7812  -10.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6364  -11.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2811   -9.3964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1006   -5.7841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5128   -7.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960  -12.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0491   -8.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537  -10.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134   -6.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9033   -9.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5131  -10.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0925   -4.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8320   -9.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0710  -10.7318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -9.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1104   -3.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2447   -7.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0233   -5.6318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -6.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6459   -5.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966  -12.4073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6941   -9.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742   -5.6987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4044   -9.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2641   -7.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855  -10.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9407  -10.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   -9.7772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8730   -5.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -6.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0278  -11.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0853   -7.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7448   -8.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3474  -11.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0513   -6.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2088  -11.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0639  -11.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7087   -9.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614   -4.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135   -4.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5638   -9.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  2  0  0  0  0
 33 14  1  6  0  0  0
 34 15  1  1  0  0  0
 16 40  1  0  0  0  0
 35 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 61  1  0  0  0  0
 22 70  1  0  0  0  0
 23 28  1  0  0  0  0
 36 23  1  6  0  0  0
 37 24  1  6  0  0  0
 24 29  1  0  0  0  0
 38 25  1  1  0  0  0
 25 42  1  0  0  0  0
 39 26  1  6  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 51  1  0  0  0  0
 31 56  1  1  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 44  1  0  0  0  0
 34 45  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 52  1  0  0  0  0
 36 66  1  0  0  0  0
 36 46  1  0  0  0  0
 37 67  1  0  0  0  0
 37 47  1  0  0  0  0
 38 68  1  0  0  0  0
 38 48  1  0  0  0  0
 39 69  1  0  0  0  0
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 53 60  2  0  0  0  0
M  END


  Mrv1652303102016472D          

 84 86  0  0  1  0            999 V2000
   13.1169   -7.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3297   -9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1267  -14.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3130  -14.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2304  -10.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8377   -7.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4985  -10.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0998   -8.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2684   -4.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9329   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4158  -13.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4699   -5.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7884  -13.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261  -10.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870   -6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376   -6.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1724   -8.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4767   -8.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8028  -10.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -8.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8474   -5.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3874   -6.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905   -7.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7451  -11.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6002  -11.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3172   -8.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0132  -12.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8911  -13.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8910   -4.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0775  -13.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580  -10.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6249   -6.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1363   -9.5216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9526   -8.2547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7812  -10.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6364  -11.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.5128   -7.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960  -12.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0491   -8.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537  -10.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134   -6.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9033   -9.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5131  -10.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3682  -10.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9768   -9.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4121   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0925   -4.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8320   -9.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2248   -5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710  -10.7318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -9.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1104   -3.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2447   -7.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2598  -13.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0233   -5.6318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -6.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6459   -5.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966  -12.4073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6941   -9.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742   -5.6987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4044   -9.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2641   -7.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855  -10.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9407  -10.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   -9.7772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8730   -5.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -6.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0278  -11.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0853   -7.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7448   -8.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3474  -11.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0513   -6.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654   -9.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2088  -11.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0639  -11.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7087   -9.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614   -4.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135   -4.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7958  -10.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5638   -9.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  2  0  0  0  0
 33 14  1  6  0  0  0
 34 15  1  1  0  0  0
 16 40  1  0  0  0  0
 35 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 61  1  0  0  0  0
 22 70  1  0  0  0  0
 23 28  1  0  0  0  0
 36 23  1  6  0  0  0
 37 24  1  6  0  0  0
 24 29  1  0  0  0  0
 38 25  1  1  0  0  0
 25 42  1  0  0  0  0
 39 26  1  6  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 51  1  0  0  0  0
 31 56  1  1  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 44  1  0  0  0  0
 34 45  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 52  1  0  0  0  0
 36 66  1  0  0  0  0
 36 46  1  0  0  0  0
 37 67  1  0  0  0  0
 37 47  1  0  0  0  0
 38 68  1  0  0  0  0
 38 48  1  0  0  0  0
 39 69  1  0  0  0  0
 39 49  1  0  0  0  0
 40 50  1  1  0  0  0
 40 70  1  0  0  0  0
 41 57  2  0  0  0  0
 41 71  1  0  0  0  0
 42 58  2  0  0  0  0
 42 72  1  0  0  0  0
 43 73  1  0  0  0  0
 43 74  2  0  0  0  0
 44 75  2  0  0  0  0
 44 67  1  0  0  0  0
 45 66  1  0  0  0  0
 45 76  2  0  0  0  0
 46 77  2  0  0  0  0
 46 63  1  0  0  0  0
 47 78  2  0  0  0  0
 47 69  1  0  0  0  0
 48 79  2  0  0  0  0
 48 65  1  0  0  0  0
 49 80  2  0  0  0  0
 49 68  1  0  0  0  0
 50 64  1  0  0  0  0
 50 81  2  0  0  0  0
 51 70  1  0  0  0  0
 51 82  2  0  0  0  0
 52 83  1  0  0  0  0
 52 84  2  0  0  0  0
 53 61  1  0  0  0  0
 53 59  1  0  0  0  0
 53 60  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CC(O)=N)C(=O)N[C@@H](CCC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H85N17O14/c1-28(2)23-36(66-45(76)34(15-6-8-20-55)64-50(81)40-16-10-22-70(40)51(82)31(56)12-9-21-61-53(59)60)46(77)63-33(14-5-7-19-54)44(75)67-37(24-29-27-62-32-13-4-3-11-30(29)32)47(78)69-39(26-43(73)74)49(80)68-38(25-42(58)72)48(79)65-35(52(83)84)17-18-41(57)71/h3-4,11,13,27-28,31,33-40,62H,5-10,12,14-26,54-56H2,1-2H3,(H2,57,71)(H2,58,72)(H,63,77)(H,64,81)(H,65,79)(H,66,76)(H,67,75)(H,68,80)(H,69,78)(H,73,74)(H,83,84)(H4,59,60,61)/t31-,33-,34+,35-,36+,37-,38+,39+,40-/m0/s1

> <INCHI_KEY>
RBCKMCPFHXXHJN-CELVLHDCSA-N

> <FORMULA>
C53H85N17O14

> <MOLECULAR_WEIGHT>
1184.3475

> <EXACT_MASS>
1183.646190513

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
123.82547614788594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2R)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-methylpentanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-(C-hydroxycarbonimidoyl)propanamido]-4-(C-hydroxycarbonimidoyl)butanoic acid

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-12.4593342180948

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.6907108723031863

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0266483860440396

> <JCHEM_PKA_STRONGEST_BASIC>
12.03982025653488

> <JCHEM_POLAR_SURFACE_AREA>
542.52

> <JCHEM_REFRACTIVITY>
332.37370000000027

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2R)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-methylpentanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-(C-hydroxycarbonimidoyl)propanamido]-4-(C-hydroxycarbonimidoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      24.485 -14.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.015 -17.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.503 -26.904   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.984 -27.157   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.097 -19.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.497 -14.401   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.731 -20.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.120 -15.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.634  -9.093   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.275 -12.745   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.043 -25.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.144  -9.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.005 -25.969   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.395 -20.266   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.589 -12.864   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.790 -12.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.922 -16.235   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.623 -15.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.432 -19.322   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.028 -16.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.715 -10.191   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.123 -11.460   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.822 -14.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.658 -22.039   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.987 -22.272   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.592 -16.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.913 -22.062   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.107 -15.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.291 -22.750   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.063 -24.273   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.063  -8.384   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.545 -24.527   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.762 -19.556   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.966 -12.175   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.854 -17.774   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.445 -15.409   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.725 -20.500   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.055 -20.734   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.525 -17.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.721 -10.797   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.691 -13.869   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.286 -23.100   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.958 -15.291   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.060 -20.383   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.252 -13.023   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.353 -16.946   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.091 -19.789   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.421 -20.023   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.823 -18.368   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.436  -9.949   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.573  -8.771   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.153 -18.602   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.286 -10.900   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      15.066 -20.033   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      13.650 -17.316   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      24.473  -6.899   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      34.057 -13.158   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      32.218 -24.639   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      31.777 -10.513   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      29.877 -12.385   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      29.206  -9.803   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      21.834 -23.160   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      21.829 -18.017   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      18.059 -10.638   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      32.488 -18.484   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      19.160 -14.560   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      24.426 -19.672   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      29.756 -19.906   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      27.159 -18.251   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      22.163 -10.256   0.000  0.00  0.00           N+0
HETATM   71  O   UNK     0      31.392 -13.041   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      33.652 -22.389   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      30.026 -13.752   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      31.257 -16.118   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      23.048 -21.569   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      20.629 -12.334   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      18.975 -17.635   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      28.390 -20.617   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      33.719 -20.851   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      31.190 -17.657   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      19.528  -8.411   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      21.492  -7.674   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      35.085 -20.140   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      36.519 -17.891   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3    4   11                                                       
CONECT    4    3   13                                                       
CONECT    5   14    7                                                       
CONECT    6   15    8                                                       
CONECT    7    5   19                                                       
CONECT    8    6   20                                                       
CONECT    9   12   21                                                       
CONECT   10   16   22                                                       
CONECT   11    3   30                                                       
CONECT   12    9   31                                                       
CONECT   13    4   32                                                       
CONECT   14    5   33                                                       
CONECT   15    6   34                                                       
CONECT   16   10   40                                                       
CONECT   17   35   18                                                       
CONECT   18   17   41                                                       
CONECT   19    7   54                                                       
CONECT   20    8   55                                                       
CONECT   21    9   61                                                       
CONECT   22   10   70                                                       
CONECT   23   28   36                                                       
CONECT   24   37   29                                                       
CONECT   25   38   42                                                       
CONECT   26   39   43                                                       
CONECT   27   29   62                                                       
CONECT   28    1    2   23                                                  
CONECT   29   24   27   30                                                  
CONECT   30   11   29   32                                                  
CONECT   31   12   51   56                                                  
CONECT   32   13   30   62                                                  
CONECT   33   14   63   44                                                  
CONECT   34   15   45   64                                                  
CONECT   35   17   65   52                                                  
CONECT   36   23   66   46                                                  
CONECT   37   24   67   47                                                  
CONECT   38   25   68   48                                                  
CONECT   39   26   69   49                                                  
CONECT   40   16   50   70                                                  
CONECT   41   18   57   71                                                  
CONECT   42   25   58   72                                                  
CONECT   43   26   73   74                                                  
CONECT   44   33   75   67                                                  
CONECT   45   34   66   76                                                  
CONECT   46   36   77   63                                                  
CONECT   47   37   78   69                                                  
CONECT   48   38   79   65                                                  
CONECT   49   39   80   68                                                  
CONECT   50   40   64   81                                                  
CONECT   51   31   70   82                                                  
CONECT   52   35   83   84                                                  
CONECT   53   61   59   60                                                  
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   31                                                            
CONECT   57   41                                                            
CONECT   58   42                                                            
CONECT   59   53                                                            
CONECT   60   53                                                            
CONECT   61   21   53                                                       
CONECT   62   27   32                                                       
CONECT   63   33   46                                                       
CONECT   64   34   50                                                       
CONECT   65   35   48                                                       
CONECT   66   36   45                                                       
CONECT   67   37   44                                                       
CONECT   68   38   49                                                       
CONECT   69   39   47                                                       
CONECT   70   22   40   51                                                  
CONECT   71   41                                                            
CONECT   72   42                                                            
CONECT   73   43                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   48                                                            
CONECT   80   49                                                            
CONECT   81   50                                                            
CONECT   82   51                                                            
CONECT   83   52                                                            
CONECT   84   52                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

View in JSmol

Synonyms

Value	Source
Arg-pro-lys-leu-lys-TRP-asp-asn-GLN	HMDB
Dynorphin a (9-17)	HMDB
(2S)-2-{[(2R)-2-{[(2R)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2R)-2-{[(2R)-6-amino-2-({[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoate	Generator

Chemical Formula

C₅₃H₈₅N₁₇O₁₄

Average Mass

1184.3475 Da

Monoisotopic Mass

1183.64619 Da

IUPAC Name

(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2R)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-methylpentanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-(C-hydroxycarbonimidoyl)propanamido]-4-(C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CC(O)=N)C(=O)N[C@@H](CCC(O)=N)C(O)=O

InChI Identifier

InChI=1S/C53H85N17O14/c1-28(2)23-36(66-45(76)34(15-6-8-20-55)64-50(81)40-16-10-22-70(40)51(82)31(56)12-9-21-61-53(59)60)46(77)63-33(14-5-7-19-54)44(75)67-37(24-29-27-62-32-13-4-3-11-30(29)32)47(78)69-39(26-43(73)74)49(80)68-38(25-42(58)72)48(79)65-35(52(83)84)17-18-41(57)71/h3-4,11,13,27-28,31,33-40,62H,5-10,12,14-26,54-56H2,1-2H3,(H2,57,71)(H2,58,72)(H,63,77)(H,64,81)(H,65,79)(H,66,76)(H,67,75)(H,68,80)(H,69,78)(H,73,74)(H,83,84)(H4,59,60,61)/t31-,33-,34+,35-,36+,37-,38+,39+,40-/m0/s1

InChI Key

RBCKMCPFHXXHJN-CELVLHDCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Glutamine or derivatives
Leucine or derivatives
Aspartic acid or derivatives
Asparagine or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
N-acyl-l-glutamine
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty acyl
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Substituted pyrrole
Benzenoid
Pyrrolidine
Pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxamide group
Guanidine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidamide
Organoheterocyclic compound
Carboxylic acid
Azacycle
Primary amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Amine
Carbonyl group
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
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	ALOGPS
logP	-12	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	12.04	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	542.52 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	332.37 m³·mol⁻¹	ChemAxon
Polarizability	123.83 Å³	ChemAxon
Number of Rings	3	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

HMDB0012934

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029214

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

53481553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dynorphin A 9-17 (NP0339123)

MOL for NP0339123 (Dynorphin A 9-17)

3D MOL for NP0339123 (Dynorphin A 9-17)

3D SDF for NP0339123 (Dynorphin A 9-17)

3D-SDF for NP0339123 (Dynorphin A 9-17)

PDB for NP0339123 (Dynorphin A 9-17)

3D PDB for NP0339123 (Dynorphin A 9-17)

SMILES for NP0339123 (Dynorphin A 9-17)

INCHI for NP0339123 (Dynorphin A 9-17)

Structure for NP0339123 (Dynorphin A 9-17)

3D Structure for NP0339123 (Dynorphin A 9-17)