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Showing metabocard for Dynorphin A 9-17 (HMDB0012934)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:10:08 UTC
Update Date2021-09-14 15:45:51 UTC
HMDB IDHMDB0012934
Secondary Accession Numbers
  • HMDB12934
Metabolite Identification
Common NameDynorphin A 9-17
DescriptionDynorphin A (9-17) is a fraction of Dynorphin A with only Arg-Pro-Lys-Leu-Lys-Trp-Asp-Asn-Gln peptide chain. Dynorphin A is an endogenous opioid peptide that produces non-opioid receptor-mediated neural excitation.Dynorphin induces calcium influx via voltage-sensitive calcium channels in sensory neurons by activating bradykinin receptors. This action of dynorphin at bradykinin receptors is distinct from the primary signaling pathway activated by bradykinin and underlies the hyperalgesia produced by pharmacological administration of dynorphin by the spinal route in rats and mice. Blockade of spinal B1 or B2 receptor also reverses persistent neuropathic pain but only when there is sustained elevation of endogenous spinal dynorphin, which is required for maintenance of neuropathic pain. These data reveal a mechanism for endogenous dynorphin to promote pain through its agonist action at bradykinin receptors and suggest new avenues for therapeutic intervention. Dynorphin A is a form of dynorphin.Dynorphins are a class of opioid peptides that arise from the precursor protein prodynorphin. When prodynorphin is cleaved during processing by proprotein convertase 2 (PC2), multiple active peptides are released: dynorphin A, dynorphin B, and a/b-neo-endorphin. Depolarization of a neuron containing prodynorphin stimulates PC2 processing, which occurs within synaptic vesicles in the presynaptic terminal. Occasionally, prodynorphin is not fully processed, leading to the release of "big dynorphin."This 32-amino acid molecule consists of both dynorphin A and dynorphin B.Dynorphin A, dynorphin B, and big dynorphin all contain a high proportion of basic amino acid residues, in particular lysine and arginine (29.4%, 23.1%, and 31.2% basic residues, respectively), as well as many hydrophobic residues (41.2%, 30.8%, and 34.4% hydrophobic residues, respectively). Although dynorphins are found widely distributed in the CNS, they have the highest concentrations in the hypothalamus, medulla, pons, midbrain, and spinal cord. Dynorphins are stored in large (80-120 nm diameter) dense-core vesicles that are considerably larger than vesicles storing neurotransmitters. These large dense-core vesicles differ from small synaptic vesicles in that a more intense and prolonged stimulus is needed to cause the large vesicles to release their contents into the synaptic cleft. Dense-core vesicle storage is characteristic of opioid peptides storage. The first clues to the functionality of dynorphins came from Goldstein et al. in their work with opioid peptides. The group discovered an endogenous opioid peptide in the porcine pituitary that proved difficult to isolate. By sequencing the first 13 amino acids of the peptide, they created a synthetic version of the peptide with a similar potency to the natural peptide. Goldstein et al. applied the synthetic peptide to the guinea ileum longitudinal muscle and found it to be an extraordinarily potent opioid peptide. The peptide was called dynorphin (from the Greek dynamis=power) to describe its potency. Dynorphins exert their effects primarily through the κ-opioid receptor (KOR), a G-protein-coupled receptor. Two subtypes of KORs have been identified: K1 and K2. 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. Different dynorphins show different receptor selectivities and potencies at receptors. Big dynorphin and dynorphin A have the same selectivity for human KOR, but dynorphin A is more selective for KOR over MOR and DOR than is big dynorphin. Big dynorphin is more potent at KORs than is dynorphin A. Both big dynorphin and dynorphin A are more potent and more selective than dynorphin B (Wikipedia).
Structure
Data?1582753078
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012934 (Dynorphin A 9-17)


  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
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   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
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   11.1376   -6.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0012934 (Dynorphin A 9-17)

HMDB0012934
     RDKit          3D
Dynorphin A 9-17
169171  0  0  0  0  0  0  0  0999 V2000
   -3.2343    3.5564    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279    2.4152    1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    1.4741    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    1.6628    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9838    3.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2797    0.0276    2.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -1.1711    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981   -1.4809    2.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -2.0718    0.9010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0746   -2.6310    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -3.4495    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.8550    3.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -3.9592    4.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -3.4649    6.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -3.0225    0.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286   -3.0060   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -2.1491   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   -3.8469   -1.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1590   -5.2954   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -5.7993   -3.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -4.5749   -4.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -3.4700   -3.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -2.1093   -3.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -1.3098   -2.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -1.7096   -5.0985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7848   -2.8530   -5.8615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882   -1.1305   -5.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    0.1191   -5.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668    0.3445   -4.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030   -0.5742   -3.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5240   -0.4555   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6121    0.2568   -2.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1071   -1.0887   -1.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.8709    3.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    1.7132    2.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    2.8813    4.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    3.6877    4.8001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5105    3.2942    5.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    1.9123    5.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.8291    7.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    0.4850    7.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    0.1206    6.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    4.0985    3.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    4.5118    2.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    4.0909    3.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    4.5650    2.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5395    5.3416    2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    4.8545    2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878    5.7335    2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012934 (Dynorphin A 9-17)


  Mrv1652303102016472D          

 84 86  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0012934

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0012934 (Dynorphin A 9-17)

HMDB0012934
     RDKit          3D
Dynorphin A 9-17
169171  0  0  0  0  0  0  0  0999 V2000
   -3.2343    3.5564    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279    2.4152    1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    1.4741    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    1.6628    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9838    3.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2797    0.0276    2.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -1.1711    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981   -1.4809    2.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -2.0718    0.9010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0746   -2.6310    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -3.4495    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.8550    3.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -3.9592    4.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -3.4649    6.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -3.0225    0.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286   -3.0060   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -2.1491   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   -3.8469   -1.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1590   -5.2954   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -5.7993   -3.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -4.5749   -4.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -3.4700   -3.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -2.1093   -3.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -1.3098   -2.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -1.7096   -5.0985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7848   -2.8530   -5.8615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882   -1.1305   -5.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    0.1191   -5.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668    0.3445   -4.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030   -0.5742   -3.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5240   -0.4555   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6121    0.2568   -2.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1071   -1.0887   -1.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.8709    3.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    1.7132    2.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    2.8813    4.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    3.6877    4.8001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5105    3.2942    5.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    1.9123    5.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.8291    7.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    0.4850    7.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    0.1206    6.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    4.0985    3.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    4.5118    2.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    4.0909    3.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    4.5650    2.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5395    5.3416    2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    4.8545    2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878    5.7335    2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    5.0446    3.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506    3.7601    3.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351    2.6693    4.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    1.3986    4.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181    1.2667    3.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    2.3551    3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554    3.6363    3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    3.6382    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    2.5231    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    4.0720   -0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    3.3494   -1.5302 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4714    3.4139   -2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    4.8293   -2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    5.7519   -2.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    5.1011   -3.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    1.9521   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.3006   -0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.3793   -2.6940 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -0.0069   -2.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7362    0.0447   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167   -1.2393   -2.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415   -2.1614   -1.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769   -1.5056   -3.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -0.4361   -4.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    0.4539   -5.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -1.7464   -4.6460 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0012934 (Dynorphin A 9-17)

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
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3D PDB for HMDB0012934 (Dynorphin A 9-17)

COMPND    HMDB0012934
HETATM    1  C1  UNL     1      -3.234   3.556   1.454  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.128   2.415   1.740  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.223   1.474   0.530  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.965   1.663   2.977  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.649   0.984   3.247  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.280   0.028   2.262  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.946  -1.171   1.939  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.998  -1.481   2.522  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.405  -2.072   0.901  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.075  -2.631   1.228  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.882  -3.449   2.428  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.122  -2.855   3.764  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.804  -3.959   4.798  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.013  -3.465   6.134  1.00  0.00           N  
HETATM   15  N3  UNL     1      -3.343  -3.023   0.359  1.00  0.00           N  
HETATM   16  C12 UNL     1      -3.529  -3.006  -1.038  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.819  -2.149  -1.688  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.437  -3.847  -1.852  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.159  -5.295  -1.807  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.936  -5.799  -3.184  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.934  -4.575  -4.052  1.00  0.00           C  
HETATM   22  N4  UNL     1      -4.320  -3.470  -3.258  1.00  0.00           N  
HETATM   23  C17 UNL     1      -4.540  -2.109  -3.724  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.917  -1.310  -2.852  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.332  -1.710  -5.098  1.00  0.00           C  
HETATM   26  N5  UNL     1      -3.785  -2.853  -5.862  1.00  0.00           N  
HETATM   27  C19 UNL     1      -5.488  -1.131  -5.803  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.131   0.119  -5.439  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.767   0.344  -4.145  1.00  0.00           C  
HETATM   30  N6  UNL     1      -7.803  -0.574  -3.757  1.00  0.00           N  
HETATM   31  C22 UNL     1      -8.524  -0.455  -2.530  1.00  0.00           C  
HETATM   32  N7  UNL     1      -9.612   0.257  -2.476  1.00  0.00           N  
HETATM   33  N8  UNL     1      -8.107  -1.089  -1.338  1.00  0.00           N  
HETATM   34  C23 UNL     1      -1.544   1.871   3.604  1.00  0.00           C  
HETATM   35  O4  UNL     1      -0.466   1.713   2.947  1.00  0.00           O  
HETATM   36  N9  UNL     1      -1.513   2.881   4.585  1.00  0.00           N  
HETATM   37  C24 UNL     1      -0.318   3.688   4.800  1.00  0.00           C  
HETATM   38  C25 UNL     1       0.511   3.294   5.936  1.00  0.00           C  
HETATM   39  C26 UNL     1       1.081   1.912   5.962  1.00  0.00           C  
HETATM   40  C27 UNL     1       1.887   1.829   7.270  1.00  0.00           C  
HETATM   41  C28 UNL     1       2.525   0.485   7.453  1.00  0.00           C  
HETATM   42  N10 UNL     1       3.440   0.121   6.400  1.00  0.00           N  
HETATM   43  C29 UNL     1       0.370   4.099   3.548  1.00  0.00           C  
HETATM   44  O5  UNL     1      -0.347   4.512   2.567  1.00  0.00           O  
HETATM   45  N11 UNL     1       1.759   4.091   3.313  1.00  0.00           N  
HETATM   46  C30 UNL     1       2.327   4.565   2.083  1.00  0.00           C  
HETATM   47  C31 UNL     1       3.539   5.342   2.170  1.00  0.00           C  
HETATM   48  C32 UNL     1       4.793   4.855   2.727  1.00  0.00           C  
HETATM   49  C33 UNL     1       5.888   5.734   2.983  1.00  0.00           C  
HETATM   50  N12 UNL     1       6.890   5.045   3.498  1.00  0.00           N  
HETATM   51  C34 UNL     1       6.551   3.760   3.608  1.00  0.00           C  
HETATM   52  C35 UNL     1       7.235   2.669   4.071  1.00  0.00           C  
HETATM   53  C36 UNL     1       6.697   1.399   4.095  1.00  0.00           C  
HETATM   54  C37 UNL     1       5.418   1.267   3.627  1.00  0.00           C  
HETATM   55  C38 UNL     1       4.708   2.355   3.155  1.00  0.00           C  
HETATM   56  C39 UNL     1       5.255   3.636   3.131  1.00  0.00           C  
HETATM   57  C40 UNL     1       2.261   3.638   0.918  1.00  0.00           C  
HETATM   58  O6  UNL     1       1.724   2.523   1.021  1.00  0.00           O  
HETATM   59  N13 UNL     1       2.820   4.072  -0.306  1.00  0.00           N  
HETATM   60  C41 UNL     1       2.847   3.349  -1.530  1.00  0.00           C  
HETATM   61  C42 UNL     1       1.471   3.414  -2.214  1.00  0.00           C  
HETATM   62  C43 UNL     1       1.151   4.829  -2.480  1.00  0.00           C  
HETATM   63  O7  UNL     1       1.923   5.752  -2.208  1.00  0.00           O  
HETATM   64  O8  UNL     1      -0.086   5.101  -3.063  1.00  0.00           O  
HETATM   65  C44 UNL     1       3.314   1.952  -1.497  1.00  0.00           C  
HETATM   66  O9  UNL     1       3.264   1.301  -0.428  1.00  0.00           O  
HETATM   67  N14 UNL     1       3.812   1.379  -2.694  1.00  0.00           N  
HETATM   68  C45 UNL     1       4.281  -0.007  -2.830  1.00  0.00           C  
HETATM   69  C46 UNL     1       5.736   0.045  -2.320  1.00  0.00           C  
HETATM   70  C47 UNL     1       6.417  -1.239  -2.354  1.00  0.00           C  
HETATM   71  N15 UNL     1       6.142  -2.161  -1.474  1.00  0.00           N  
HETATM   72  O10 UNL     1       7.377  -1.506  -3.331  1.00  0.00           O  
HETATM   73  C48 UNL     1       4.255  -0.436  -4.214  1.00  0.00           C  
HETATM   74  O11 UNL     1       3.990   0.454  -5.080  1.00  0.00           O  
HETATM   75  N16 UNL     1       4.494  -1.746  -4.646  1.00  0.00           N  
HETATM   76  C49 UNL     1       4.464  -2.296  -5.952  1.00  0.00           C  
HETATM   77  C50 UNL     1       3.896  -1.482  -7.071  1.00  0.00           C  
HETATM   78  C51 UNL     1       2.448  -1.173  -7.021  1.00  0.00           C  
HETATM   79  C52 UNL     1       1.626  -2.443  -7.063  1.00  0.00           C  
HETATM   80  N17 UNL     1       0.843  -2.710  -6.125  1.00  0.00           N  
HETATM   81  O12 UNL     1       1.778  -3.272  -8.157  1.00  0.00           O  
HETATM   82  C53 UNL     1       5.640  -3.037  -6.346  1.00  0.00           C  
HETATM   83  O13 UNL     1       6.658  -3.256  -5.640  1.00  0.00           O  
HETATM   84  O14 UNL     1       5.697  -3.590  -7.649  1.00  0.00           O  
HETATM   85  H1  UNL     1      -2.255   3.291   1.034  1.00  0.00           H  
HETATM   86  H2  UNL     1      -3.196   4.272   2.298  1.00  0.00           H  
HETATM   87  H3  UNL     1      -3.732   4.154   0.630  1.00  0.00           H  
HETATM   88  H4  UNL     1      -5.182   2.865   1.776  1.00  0.00           H  
HETATM   89  H5  UNL     1      -3.216   1.173   0.247  1.00  0.00           H  
HETATM   90  H6  UNL     1      -4.682   1.999  -0.335  1.00  0.00           H  
HETATM   91  H7  UNL     1      -4.900   0.616   0.763  1.00  0.00           H  
HETATM   92  H8  UNL     1      -4.723   0.822   2.968  1.00  0.00           H  
HETATM   93  H9  UNL     1      -4.220   2.231   3.888  1.00  0.00           H  
HETATM   94  H10 UNL     1      -2.902   0.369   4.170  1.00  0.00           H  
HETATM   95  H11 UNL     1      -1.393   0.234   1.689  1.00  0.00           H  
HETATM   96  H12 UNL     1      -2.182  -1.342   0.029  1.00  0.00           H  
HETATM   97  H13 UNL     1      -0.766  -3.275   0.343  1.00  0.00           H  
HETATM   98  H14 UNL     1      -0.338  -1.784   1.207  1.00  0.00           H  
HETATM   99  H15 UNL     1       0.207  -3.780   2.430  1.00  0.00           H  
HETATM  100  H16 UNL     1      -1.419  -4.435   2.356  1.00  0.00           H  
HETATM  101  H17 UNL     1      -0.369  -2.060   4.005  1.00  0.00           H  
HETATM  102  H18 UNL     1      -2.143  -2.568   3.990  1.00  0.00           H  
HETATM  103  H19 UNL     1       0.235  -4.286   4.704  1.00  0.00           H  
HETATM  104  H20 UNL     1      -1.460  -4.834   4.632  1.00  0.00           H  
HETATM  105  H21 UNL     1      -1.403  -4.196   6.771  1.00  0.00           H  
HETATM  106  H22 UNL     1      -1.624  -2.606   6.168  1.00  0.00           H  
HETATM  107  H23 UNL     1      -3.874  -3.700   0.928  1.00  0.00           H  
HETATM  108  H24 UNL     1      -5.508  -3.702  -1.514  1.00  0.00           H  
HETATM  109  H25 UNL     1      -4.915  -5.885  -1.240  1.00  0.00           H  
HETATM  110  H26 UNL     1      -3.195  -5.451  -1.235  1.00  0.00           H  
HETATM  111  H27 UNL     1      -2.968  -6.373  -3.282  1.00  0.00           H  
HETATM  112  H28 UNL     1      -4.744  -6.519  -3.507  1.00  0.00           H  
HETATM  113  H29 UNL     1      -4.648  -4.747  -4.905  1.00  0.00           H  
HETATM  114  H30 UNL     1      -2.879  -4.475  -4.450  1.00  0.00           H  
HETATM  115  H31 UNL     1      -3.441  -0.969  -5.152  1.00  0.00           H  
HETATM  116  H32 UNL     1      -2.873  -2.652  -6.293  1.00  0.00           H  
HETATM  117  H33 UNL     1      -4.458  -3.059  -6.636  1.00  0.00           H  
HETATM  118  H34 UNL     1      -6.315  -1.955  -5.837  1.00  0.00           H  
HETATM  119  H35 UNL     1      -5.193  -1.063  -6.932  1.00  0.00           H  
HETATM  120  H36 UNL     1      -6.907   0.362  -6.273  1.00  0.00           H  
HETATM  121  H37 UNL     1      -5.376   0.963  -5.677  1.00  0.00           H  
HETATM  122  H38 UNL     1      -6.192   0.672  -3.290  1.00  0.00           H  
HETATM  123  H39 UNL     1      -7.404   1.347  -4.342  1.00  0.00           H  
HETATM  124  H40 UNL     1      -8.044  -1.358  -4.384  1.00  0.00           H  
HETATM  125  H41 UNL     1     -10.123   0.338  -1.599  1.00  0.00           H  
HETATM  126  H42 UNL     1      -8.709  -1.781  -0.868  1.00  0.00           H  
HETATM  127  H43 UNL     1      -7.185  -0.863  -0.918  1.00  0.00           H  
HETATM  128  H44 UNL     1      -2.360   3.048   5.157  1.00  0.00           H  
HETATM  129  H45 UNL     1      -0.784   4.719   5.114  1.00  0.00           H  
HETATM  130  H46 UNL     1       1.391   3.986   6.103  1.00  0.00           H  
HETATM  131  H47 UNL     1      -0.058   3.405   6.918  1.00  0.00           H  
HETATM  132  H48 UNL     1       0.287   1.139   6.063  1.00  0.00           H  
HETATM  133  H49 UNL     1       1.785   1.719   5.158  1.00  0.00           H  
HETATM  134  H50 UNL     1       1.167   2.011   8.065  1.00  0.00           H  
HETATM  135  H51 UNL     1       2.645   2.655   7.259  1.00  0.00           H  
HETATM  136  H52 UNL     1       3.012   0.489   8.465  1.00  0.00           H  
HETATM  137  H53 UNL     1       1.688  -0.256   7.548  1.00  0.00           H  
HETATM  138  H54 UNL     1       2.882   0.053   5.525  1.00  0.00           H  
HETATM  139  H55 UNL     1       4.242   0.765   6.319  1.00  0.00           H  
HETATM  140  H56 UNL     1       2.377   3.739   4.061  1.00  0.00           H  
HETATM  141  H57 UNL     1       1.514   5.365   1.680  1.00  0.00           H  
HETATM  142  H58 UNL     1       3.801   5.909   1.208  1.00  0.00           H  
HETATM  143  H59 UNL     1       3.273   6.319   2.809  1.00  0.00           H  
HETATM  144  H60 UNL     1       5.856   6.772   2.779  1.00  0.00           H  
HETATM  145  H61 UNL     1       7.834   5.402   3.790  1.00  0.00           H  
HETATM  146  H62 UNL     1       8.266   2.760   4.454  1.00  0.00           H  
HETATM  147  H63 UNL     1       7.231   0.532   4.461  1.00  0.00           H  
HETATM  148  H64 UNL     1       4.925   0.291   3.613  1.00  0.00           H  
HETATM  149  H65 UNL     1       3.707   2.255   2.797  1.00  0.00           H  
HETATM  150  H66 UNL     1       3.273   5.063  -0.343  1.00  0.00           H  
HETATM  151  H67 UNL     1       3.559   3.862  -2.255  1.00  0.00           H  
HETATM  152  H68 UNL     1       1.560   2.889  -3.164  1.00  0.00           H  
HETATM  153  H69 UNL     1       0.739   2.962  -1.503  1.00  0.00           H  
HETATM  154  H70 UNL     1      -0.727   4.387  -3.372  1.00  0.00           H  
HETATM  155  H71 UNL     1       3.872   1.938  -3.548  1.00  0.00           H  
HETATM  156  H72 UNL     1       3.750  -0.612  -2.095  1.00  0.00           H  
HETATM  157  H73 UNL     1       6.301   0.774  -2.950  1.00  0.00           H  
HETATM  158  H74 UNL     1       5.740   0.492  -1.302  1.00  0.00           H  
HETATM  159  H75 UNL     1       6.652  -3.076  -1.528  1.00  0.00           H  
HETATM  160  H76 UNL     1       8.348  -1.695  -3.055  1.00  0.00           H  
HETATM  161  H77 UNL     1       4.740  -2.448  -3.868  1.00  0.00           H  
HETATM  162  H78 UNL     1       3.634  -3.151  -5.812  1.00  0.00           H  
HETATM  163  H79 UNL     1       4.455  -0.519  -7.158  1.00  0.00           H  
HETATM  164  H80 UNL     1       4.078  -2.040  -8.041  1.00  0.00           H  
HETATM  165  H81 UNL     1       2.224  -0.581  -7.970  1.00  0.00           H  
HETATM  166  H82 UNL     1       2.103  -0.549  -6.207  1.00  0.00           H  
HETATM  167  H83 UNL     1       0.281  -3.594  -6.171  1.00  0.00           H  
HETATM  168  H84 UNL     1       1.494  -2.872  -9.059  1.00  0.00           H  
HETATM  169  H85 UNL     1       6.534  -3.331  -8.171  1.00  0.00           H  
CONECT    1    2   85   86   87
CONECT    2    3    4   88
CONECT    3   89   90   91
CONECT    4    5   92   93
CONECT    5    6   34   94
CONECT    6    7   95
CONECT    7    8    8    9
CONECT    9   10   15   96
CONECT   10   11   97   98
CONECT   11   12   99  100
CONECT   12   13  101  102
CONECT   13   14  103  104
CONECT   14  105  106
CONECT   15   16  107
CONECT   16   17   17   18
CONECT   18   19   22  108
CONECT   19   20  109  110
CONECT   20   21  111  112
CONECT   21   22  113  114
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   27  115
CONECT   26  116  117
CONECT   27   28  118  119
CONECT   28   29  120  121
CONECT   29   30  122  123
CONECT   30   31  124
CONECT   31   32   32   33
CONECT   32  125
CONECT   33  126  127
CONECT   34   35   35   36
CONECT   36   37  128
CONECT   37   38   43  129
CONECT   38   39  130  131
CONECT   39   40  132  133
CONECT   40   41  134  135
CONECT   41   42  136  137
CONECT   42  138  139
CONECT   43   44   44   45
CONECT   45   46  140
CONECT   46   47   57  141
CONECT   47   48  142  143
CONECT   48   49   49   56
CONECT   49   50  144
CONECT   50   51  145
CONECT   51   52   52   56
CONECT   52   53  146
CONECT   53   54   54  147
CONECT   54   55  148
CONECT   55   56   56  149
CONECT   57   58   58   59
CONECT   59   60  150
CONECT   60   61   65  151
CONECT   61   62  152  153
CONECT   62   63   63   64
CONECT   64  154
CONECT   65   66   66   67
CONECT   67   68  155
CONECT   68   69   73  156
CONECT   69   70  157  158
CONECT   70   71   71   72
CONECT   71  159
CONECT   72  160
CONECT   73   74   74   75
CONECT   75   76  161
CONECT   76   77   82  162
CONECT   77   78  163  164
CONECT   78   79  165  166
CONECT   79   80   80   81
CONECT   80  167
CONECT   81  168
CONECT   82   83   83   84
CONECT   84  169
END
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SMILES for HMDB0012934 (Dynorphin A 9-17)

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
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INCHI for HMDB0012934 (Dynorphin A 9-17)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Arg-pro-lys-leu-lys-TRP-asp-asn-GLNHMDB
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)butanoateGenerator
Chemical FormulaC53H85N17O14
Average Molecular Weight1184.3475
Monoisotopic Molecular Weight1183.646190513
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(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
CAS Registry NumberNot 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 KeyRBCKMCPFHXXHJN-CELVLHDCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassOxosteroids
Direct ParentOxosteroids
Alternative Parents
Substituents
  • 4-oxosteroid
  • Oxosteroid
  • 17-oxosteroid
  • 3-oxosteroid
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP-2ALOGPS
logP-12ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.03ChemAxon
pKa (Strongest Basic)12.04ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area542.52 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity332.37 m³·mol⁻¹ChemAxon
Polarizability123.83 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-372.30230932474
DeepCCS[M+Na]+346.32230932474
AllCCS[M+H]+328.532859911
AllCCS[M+H-H2O]+329.432859911
AllCCS[M+NH4]+327.732859911
AllCCS[M+Na]+327.532859911
AllCCS[M-H]-377.332859911
AllCCS[M+Na-2H]-383.032859911
AllCCS[M+HCOO]-389.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 10V, Positive-QTOFsplash10-014j-1900000000-724e78d28e84b37a67d02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 20V, Positive-QTOFsplash10-0hk9-4921010101-6c664ea35ea87e7bad3d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 40V, Positive-QTOFsplash10-0it9-9511000000-d4b3ae2476ff4af77f302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 10V, Negative-QTOFsplash10-03l3-3900000000-4c336fcd5ad5080e8b052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 20V, Negative-QTOFsplash10-0bta-9800000101-cd94d0f87364dd9502ce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 40V, Negative-QTOFsplash10-0a4l-9211100111-849d065074d0e31752d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 10V, Positive-QTOFsplash10-00lr-0900000000-62711c8b505fe0269c572021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 20V, Positive-QTOFsplash10-014i-4901100101-9da62822f4925861cdf82021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 40V, Positive-QTOFsplash10-05i0-7910001110-9b7411ebd27c058fe1c22021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 10V, Negative-QTOFsplash10-001i-1900010000-b616cc3e3abb179fa8552021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 20V, Negative-QTOFsplash10-007o-9800000100-3ec8802bc12ae72f25032021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 9-17 40V, Negative-QTOFsplash10-0f7o-9601220460-4a6ab4ff4d87185f63222021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029214
KNApSAcK IDNot Available
Chemspider ID30776661
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481553
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available