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- ChemComp-KYN: (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: KYN
NameName: (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid / Synonyms: L-KYNURENINE

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Chemical information

Composition
Formula: C10H12N2O3 / Number of atoms: 27 / Formula weight: 208.214 / Formal charge: 0
Others

3e2z

TRP

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: W / Three letter code: KYN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E2Z / Parent comp.: TRP
History
Create componentMay 16, 2004
Other modificationOct 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify parent residueMay 1, 2013
Modify synonymsMar 1, 2021
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(c1ccccc1N)CC(C(=O)O)N
CACTVS 3.370N[CH](CC(=O)c1ccccc1N)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)CC(C(=O)O)N)N

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CC(=O)c1ccccc1N)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03YGPSJZOEDVAXAB-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
OpenEye OEToolkits 1.7.6(2S)-4-(2-aminophenyl)-2-azanyl-4-oxidanylidene-butanoic acid

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PDB entries

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