Chemical Components in the PDB

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KYN : Summary

Code

KYN

One-letter code

W

Molecule name

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

Synonyms

L-KYNURENINE

Systematic names

ProgramVersionName
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

Formula

C10 H12 N2 O3

Formal charge

0

Molecular weight

208.214 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

YGPSJZOEDVAXAB-QMMMGPOBSA-N
KYN

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TRP

Defined at

2004-05-16

Last modified at

2013-05-01

Status

Released

Obsoleted

Not Assigned