NP-MRD: Showing NP-Card for Ornithokinin (NP0338539)

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Record Information

Version

2.0

Created at

2024-09-11 15:56:55 UTC

Updated at

2024-09-11 15:56:55 UTC

NP-MRD ID

NP0338539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ornithokinin

Description

Ornithokinin 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. Ornithokinin was first documented in 2014 (PMID: 25268979). Based on a literature review a small amount of articles have been published on Ornithokinin (PMID: 37685004) (PMID: 35940317) (PMID: 28615126) (PMID: 24771465).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262318292D          

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M  END


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 55 20  1  0  0  0  0
 55 48  1  0  0  0  0
 56 26  1  0  0  0  0
 56 41  2  0  0  0  0
 33 57  1  6  0  0  0
 57 37  2  0  0  0  0
 31 58  1  6  0  0  0
 58 39  2  0  0  0  0
 32 59  1  6  0  0  0
 59 42  2  0  0  0  0
 38 60  1  6  0  0  0
 60 40  2  0  0  0  0
 61 21  1  0  0  0  0
 61 34  1  0  0  0  0
 61 44  1  0  0  0  0
 62 22  1  0  0  0  0
 62 35  1  0  0  0  0
 62 45  1  0  0  0  0
 63 23  1  0  0  0  0
 63 36  1  0  0  0  0
 63 43  1  0  0  0  0
 28 64  1  1  0  0  0
 37 65  1  0  0  0  0
 39 66  1  0  0  0  0
 40 67  1  0  0  0  0
 68 41  1  0  0  0  0
 42 69  1  0  0  0  0
 70 43  2  0  0  0  0
 71 44  2  0  0  0  0
 72 45  2  0  0  0  0
 73 46  2  0  0  0  0
 74 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H](\N=C(/O)[C@H](CC1=CC=CC=C1)\N=C(/O)C\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(\O)=N\[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C48H77N15O11/c1-27(2)24-32(39(66)58-31(46(73)74)15-8-20-55-48(52)53)59-42(69)35-17-10-22-62(35)45(72)38(28(3)64)60-40(67)33(25-29-12-5-4-6-13-29)57-37(65)26-56-41(68)34-16-9-21-61(34)44(71)36-18-11-23-63(36)43(70)30(49)14-7-19-54-47(50)51/h4-6,12-13,27-28,30-36,38,64H,7-11,14-26,49H2,1-3H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,50,51,54)(H4,52,53,55)/t28-,30+,31+,32+,33+,34+,35+,36+,38+/s2

> <INCHI_KEY>
ASWVOLDXJJGVLP-GGHMTUKSNA-N

> <FORMULA>
C48H77N15O11

> <MOLECULAR_WEIGHT>
1040.238

> <EXACT_MASS>
1039.592698359

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
111.73288356749784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(Z)-[(2S)-2-[(E)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid

> <JCHEM_LOGP>
-3.8777617554865165

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.5325008117833203

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.066595413525889

> <JCHEM_PKA_STRONGEST_BASIC>
12.351371606744411

> <JCHEM_POLAR_SURFACE_AREA>
431.23000000000013

> <JCHEM_REFRACTIVITY>
291.1651

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(Z)-[(2S)-2-[(E)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.110   3.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.907   4.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.408  11.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.341  21.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.199  21.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.136  19.979   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.315  10.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.159  10.019   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.278  19.848   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.892   8.838   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.021  18.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.943  19.919   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.392  18.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.052  11.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.151   8.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.153  18.795   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.543   8.094   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.487  18.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.184   9.443   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.671   9.728   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.626  19.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.601  10.350   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.370  16.604   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.614   5.654   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.891  17.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.779  14.675   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.394   4.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.664  13.178   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.147  18.601   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.183  13.393   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.638   9.146   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.110   7.109   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.096  15.934   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.807  17.401   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.419   9.146   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.887  16.816   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.239  14.645   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.124  13.207   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.118   8.273   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.840  14.585   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.063  16.053   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.907   8.855   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.920  14.274   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.387  16.467   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.328  11.889   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.134  10.601   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.315   7.028   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.191  10.601   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      13.578  14.046   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      15.579   6.147   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      12.921   6.374   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      11.199  11.765   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      10.695   9.146   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      14.447   8.562   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       8.679  10.892   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       3.523  16.023   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       0.444  15.964   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       2.630   7.982   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -1.403   7.400   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      -3.380  14.556   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       7.335  17.591   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      -4.072  10.541   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      11.052  15.808   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      -6.459  14.496   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.495  13.297   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.614   9.728   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -1.044  13.267   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.859  14.734   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -0.899  10.019   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       9.526  13.620   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       7.940  14.994   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -1.789  11.918   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       1.622  10.892   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       4.142  11.765   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4    5    6                                                       
CONECT    5    4   12                                                       
CONECT    6    4   13                                                       
CONECT    7   14   19                                                       
CONECT    8   15   20                                                       
CONECT    9   16   21                                                       
CONECT   10   17   22                                                       
CONECT   11   18   23                                                       
CONECT   12    5   29                                                       
CONECT   13    6   29                                                       
CONECT   14    7   30                                                       
CONECT   15    8   31                                                       
CONECT   16    9   34                                                       
CONECT   17   10   35                                                       
CONECT   18   11   36                                                       
CONECT   19    7   54                                                       
CONECT   20    8   55                                                       
CONECT   21    9   61                                                       
CONECT   22   10   62                                                       
CONECT   23   11   63                                                       
CONECT   24   27   32                                                       
CONECT   25   29   33                                                       
CONECT   26   37   56                                                       
CONECT   27    1    2   24                                                  
CONECT   28    3   38   64                                                  
CONECT   29   12   13   25                                                  
CONECT   30   14   43   49                                                  
CONECT   31   15   46   58                                                  
CONECT   32   24   39   59                                                  
CONECT   33   25   40   57                                                  
CONECT   34   16   41   61                                                  
CONECT   35   17   42   62                                                  
CONECT   36   18   44   63                                                  
CONECT   37   26   57   65                                                  
CONECT   38   28   45   60                                                  
CONECT   39   32   58   66                                                  
CONECT   40   33   60   67                                                  
CONECT   41   34   56   68                                                  
CONECT   42   35   59   69                                                  
CONECT   43   30   63   70                                                  
CONECT   44   36   61   71                                                  
CONECT   45   38   62   72                                                  
CONECT   46   31   73   74                                                  
CONECT   47   50   51   54                                                  
CONECT   48   52   53   55                                                  
CONECT   49   30                                                            
CONECT   50   47                                                            
CONECT   51   47                                                            
CONECT   52   48                                                            
CONECT   53   48                                                            
CONECT   54   19   47                                                       
CONECT   55   20   48                                                       
CONECT   56   26   41                                                       
CONECT   57   33   37                                                       
CONECT   58   31   39                                                       
CONECT   59   32   42                                                       
CONECT   60   38   40                                                       
CONECT   61   21   34   44                                                  
CONECT   62   22   35   45                                                  
CONECT   63   23   36   43                                                  
CONECT   64   28                                                            
CONECT   65   37                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69   42                                                            
CONECT   70   43                                                            
CONECT   71   44                                                            
CONECT   72   45                                                            
CONECT   73   46                                                            
CONECT   74   46                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₇N₁₅O₁₁

Average Mass

1040.2380 Da

Monoisotopic Mass

1039.59270 Da

IUPAC Name

(2S)-2-[(Z)-[(2S)-2-[(E)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H](\N=C(/O)[C@H](CC1=CC=CC=C1)\N=C(/O)C\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(\O)=N\[C@@H](CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1/C48H77N15O11/c1-27(2)24-32(39(66)58-31(46(73)74)15-8-20-55-48(52)53)59-42(69)35-17-10-22-62(35)45(72)38(28(3)64)60-40(67)33(25-29-12-5-4-6-13-29)57-37(65)26-56-41(68)34-16-9-21-61(34)44(71)36-18-11-23-63(36)43(70)30(49)14-7-19-54-47(50)51/h4-6,12-13,27-28,30-36,38,64H,7-11,14-26,49H2,1-3H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,50,51,54)(H4,52,53,55)/t28-,30+,31+,32+,33+,34+,35+,36+,38+/s2

InChI Key

ASWVOLDXJJGVLP-GGHMTUKSNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
Phenylalanine or derivatives
Leucine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Organic nitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.9	ChemAxon
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	12.35	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	431.23 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	291.17 m³·mol⁻¹	ChemAxon
Polarizability	111.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu S, Ootawa T, Sekio R, Smith H, Islam MZ, Nguyen HTT, Uno Y, Shiraishi M, Miyamoto A: Reduced Nitric Oxide Synthase Involvement in Aigamo Duck Basilar Arterial Relaxation. Animals (Basel). 2023 Aug 28;13(17):2740. doi: 10.3390/ani13172740. [PubMed:37685004 ]
Tachibana T, Asaka T, Khan S, Makino R, Cline MA: Effect of ornithokinin on feeding behavior, cloacal temperature, voluntary activity and crop emptying rate in chicks. Gen Comp Endocrinol. 2022 Nov 1;328:114101. doi: 10.1016/j.ygcen.2022.114101. Epub 2022 Aug 5. [PubMed:35940317 ]
Guabiraba R, Garrido D, Bailleul G, Trotereau A, Pinaud M, Lalmanach AC, Chanteloup NK, Schouler C: Unveiling the participation of avian kinin ornithokinin and its receptors in the chicken inflammatory response. Vet Immunol Immunopathol. 2017 Jun;188:34-47. doi: 10.1016/j.vetimm.2017.04.005. Epub 2017 Apr 27. [PubMed:28615126 ]
Shi D, Luo Y, Du Q, Wang L, Zhou M, Ma J, Li R, Chen T, Shaw C: A novel bradykinin-related dodecapeptide (RVALPPGFTPLR) from the skin secretion of the Fujian large-headed frog (Limnonectes fujianensis) exhibiting unusual structural and functional features. Toxins (Basel). 2014 Sep 29;6(10):2886-98. doi: 10.3390/toxins6102886. [PubMed:25268979 ]
Lyu P, Ge L, Wang L, Guo X, Zhang H, Li Y, Zhou Y, Zhou M, Chen T, Shaw C: Ornithokinin (avian bradykinin) from the skin of the Chinese bamboo odorous frog, Odorrana versabilis. J Pept Sci. 2014 Aug;20(8):618-24. doi: 10.1002/psc.2631. Epub 2014 Apr 28. [PubMed:24771465 ]

Showing NP-Card for Ornithokinin (NP0338539)

MOL for NP0338539 (Ornithokinin)

3D MOL for NP0338539 (Ornithokinin)

3D SDF for NP0338539 (Ornithokinin)

3D-SDF for NP0338539 (Ornithokinin)

PDB for NP0338539 (Ornithokinin)

3D PDB for NP0338539 (Ornithokinin)

SMILES for NP0338539 (Ornithokinin)

INCHI for NP0338539 (Ornithokinin)

Structure for NP0338539 (Ornithokinin)

3D Structure for NP0338539 (Ornithokinin)