KYN

(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

Created:	2004-05-16
Last modified:	2024-09-27

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11 entries where KYN is found as a standalone ligand8 entries where KYN is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	1
Bond Count	27
Aromatic Bond Count	6

2D diagram of KYN

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Chemical Component Summary
Name	(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
Synonyms	L-KYNURENINE
Systematic Name (OpenEye OEToolkits)	(2S)-4-(2-aminophenyl)-2-azanyl-4-oxidanylidene-butanoic acid
Formula	C₁₀ H₁₂ N₂ O₃
Molecular Weight	208.214
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccccc1N)CC(C(=O)O)N
SMILES	CACTVS	3.370	N[CH](CC(=O)c1ccccc1N)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(=O)CC(C(=O)O)N)N
Canonical SMILES	CACTVS	3.370	N[C@@H](CC(=O)c1ccccc1N)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
InChI	InChI	1.03	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
InChIKey	InChI	1.03	YGPSJZOEDVAXAB-QMMMGPOBSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB02070
Name	Kynurenine
Groups	experimental
Synonyms	L-kynurenine Kynurenine (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid 3-Anthraniloyl-L-alanine
Categories	Amino Acids Amino Acids, Peptides, and Proteins
CAS number	2922-83-0

Related Resource References

Resource Name	Reference
PubChem	161166, 6971029
ChEMBL	CHEMBL498416
ChEBI	CHEBI:57959, CHEBI:16946
CCDC/CSD	WOCJON

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.