NP-MRD: Showing NP-Card for Dynorphin B (6-9) (NP0339126)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 19:48:32 UTC

Updated at

2024-09-11 19:48:32 UTC

NP-MRD ID

NP0339126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dynorphin B (6-9)

Description

Dynorphin B (6-9), also known as arg-arg-GLN-phe, 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 B (6-9) is a very strong basic compound (based on its pKa). The first clues to the functionality of dynorphins came from Goldstein et al. In their work with opioid peptides. Dynorphins exert their effects primarily through the κ-opioid receptor (KOR), a G-protein-coupled receptor. Depolarization of a neuron containing prodynorphin stimulates PC2 processing, which occurs within synaptic vesicles in the presynaptic terminal.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016472D          

 43 43  0  0  1  0            999 V2000
   15.1285  -22.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -22.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5411  -23.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -19.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913  -20.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -23.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1285  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -20.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162  -20.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913  -23.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -18.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788  -20.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -25.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -20.8467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8287  -21.5613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4162  -23.7043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0661  -25.1334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3538  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0661  -20.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162  -22.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -25.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -17.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414  -19.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -21.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414  -23.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1285  -17.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -16.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3538  -18.7031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1164  -19.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -17.9885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3538  -20.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -21.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287  -22.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -24.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414  -25.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -20.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913  -22.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162  -25.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287  -25.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0661  -26.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 17  9  1  6  0  0  0
 18 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 19 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 27  1  1  0  0  0
 16 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 23  1  0  0  0  0
 19 37  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  2  0  0  0  0
 21 35  1  0  0  0  0
 22 40  2  0  0  0  0
 22 36  1  0  0  0  0
 23 41  2  0  0  0  0
 23 37  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  2  0  0  0  0
 25 33  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 34  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
M  END


  Mrv1652303102016472D          

 43 43  0  0  1  0            999 V2000
   15.1285  -22.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -22.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5411  -23.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -19.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913  -20.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -23.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1285  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -20.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162  -20.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913  -23.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -18.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788  -20.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -25.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -20.8467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8287  -21.5613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4162  -23.7043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0661  -25.1334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3538  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0661  -20.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162  -22.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -25.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -17.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414  -19.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -21.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414  -23.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1285  -17.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -16.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3538  -18.7031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1164  -19.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -17.9885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3538  -20.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -21.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287  -22.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -24.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414  -25.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -20.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913  -22.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162  -25.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287  -25.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0661  -26.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 17  9  1  6  0  0  0
 18 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 19 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 27  1  1  0  0  0
 16 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 23  1  0  0  0  0
 19 37  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  2  0  0  0  0
 21 35  1  0  0  0  0
 22 40  2  0  0  0  0
 22 36  1  0  0  0  0
 23 41  2  0  0  0  0
 23 37  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  2  0  0  0  0
 25 33  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 34  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCC(O)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H43N11O6/c27-16(8-4-12-33-25(29)30)21(39)35-17(9-5-13-34-26(31)32)22(40)36-18(10-11-20(28)38)23(41)37-19(24(42)43)14-15-6-2-1-3-7-15/h1-3,6-7,16-19H,4-5,8-14,27H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H4,29,30,33)(H4,31,32,34)/t16-,17+,18-,19+/m1/s1

> <INCHI_KEY>
YTMBNLHIDIKJIU-HCXYKTFWSA-N

> <FORMULA>
C26H43N11O6

> <MOLECULAR_WEIGHT>
605.6897

> <EXACT_MASS>
605.339778163

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.929955391367756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(C-hydroxycarbonimidoyl)butanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-7.008745820188942

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.370144264252458

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.27238384966135065

> <JCHEM_PKA_STRONGEST_BASIC>
12.734996767370424

> <JCHEM_POLAR_SURFACE_AREA>
318.5

> <JCHEM_REFRACTIVITY>
187.40930000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(C-hydroxycarbonimidoyl)butanamido]-3-phenylpropanoic 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      28.240 -42.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.700 -42.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.010 -44.248   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.930 -36.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.770 -38.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.930 -44.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.240 -45.582   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.700 -37.580   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.310 -38.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.770 -44.248   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.000 -45.582   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.700 -34.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.000 -37.580   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.930 -46.916   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.700 -45.582   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.930 -38.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.080 -40.248   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.310 -44.248   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.390 -46.916   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.460 -45.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.390 -38.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.310 -41.580   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.080 -45.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.620 -48.248   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.700 -32.246   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.691 -36.246   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      26.700 -40.248   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      16.691 -44.248   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      28.240 -32.246   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      25.930 -30.912   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      17.460 -34.912   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      15.151 -36.246   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      25.930 -33.579   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      17.460 -37.580   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      23.620 -40.248   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      22.080 -42.914   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      23.620 -45.582   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      16.691 -46.916   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      23.620 -37.580   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      19.770 -41.580   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      21.310 -46.916   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      22.080 -48.248   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      24.390 -49.582   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    8   12                                                       
CONECT    5    9   13                                                       
CONECT    6    2   15                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   17                                                       
CONECT   10   18   11                                                       
CONECT   11   10   20                                                       
CONECT   12    4   33                                                       
CONECT   13    5   34                                                       
CONECT   14   19   15                                                       
CONECT   15    6    7   14                                                  
CONECT   16    8   27   21                                                  
CONECT   17    9   35   22                                                  
CONECT   18   10   36   23                                                  
CONECT   19   14   37   24                                                  
CONECT   20   11   28   38                                                  
CONECT   21   16   39   35                                                  
CONECT   22   17   40   36                                                  
CONECT   23   18   41   37                                                  
CONECT   24   19   42   43                                                  
CONECT   25   33   29   30                                                  
CONECT   26   34   31   32                                                  
CONECT   27   16                                                            
CONECT   28   20                                                            
CONECT   29   25                                                            
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32   26                                                            
CONECT   33   12   25                                                       
CONECT   34   13   26                                                       
CONECT   35   17   21                                                       
CONECT   36   18   22                                                       
CONECT   37   19   23                                                       
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   24                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Value	Source
Arg-arg-GLN-phe	HMDB
(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-phenylpropanoate	Generator

Chemical Formula

C₂₆H₄₃N₁₁O₆

Average Mass

605.6897 Da

Monoisotopic Mass

605.33978 Da

IUPAC Name

(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(C-hydroxycarbonimidoyl)butanamido]-3-phenylpropanoic acid

Traditional Name

(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(C-hydroxycarbonimidoyl)butanamido]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCC(O)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C26H43N11O6/c27-16(8-4-12-33-25(29)30)21(39)35-17(9-5-13-34-26(31)32)22(40)36-18(10-11-20(28)38)23(41)37-19(24(42)43)14-15-6-2-1-3-7-15/h1-3,6-7,16-19H,4-5,8-14,27H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H4,29,30,33)(H4,31,32,34)/t16-,17+,18-,19+/m1/s1

InChI Key

YTMBNLHIDIKJIU-HCXYKTFWSA-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
Valine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Amino acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-3.3	ALOGPS
logP	-7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-0.27	ChemAxon
pKa (Strongest Basic)	12.73	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	318.5 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	187.41 m³·mol⁻¹	ChemAxon
Polarizability	62.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0012937

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029217

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

53481557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dynorphin B (6-9) (NP0339126)

MOL for NP0339126 (Dynorphin B (6-9))

3D MOL for NP0339126 (Dynorphin B (6-9))

3D SDF for NP0339126 (Dynorphin B (6-9))

3D-SDF for NP0339126 (Dynorphin B (6-9))

PDB for NP0339126 (Dynorphin B (6-9))

3D PDB for NP0339126 (Dynorphin B (6-9))

SMILES for NP0339126 (Dynorphin B (6-9))

INCHI for NP0339126 (Dynorphin B (6-9))

Structure for NP0339126 (Dynorphin B (6-9))

3D Structure for NP0339126 (Dynorphin B (6-9))