Chemical Components in the PDB

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KYA : Summary

Code

KYA

One-letter code

X

Molecule name

4-hydroxyquinoline-2-carboxylic acid

Synonyms

Kynurenic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydroxyquinoline-2-carboxylic acid
OpenEye OEToolkits 1.7.0 4-hydroxyquinoline-2-carboxylic acid

Formula

C10 H7 N O3

Formal charge

0

Molecular weight

189.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1nc2ccccc2c(O)c1
SMILES CACTVS 3.370 OC(=O)c1cc(O)c2ccccc2n1
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c(cc(n2)C(=O)O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1cc(O)c2ccccc2n1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c(cc(n2)C(=O)O)O

IUPAC InChI

InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

IUPAC InChI key

HCZHHEIFKROPDY-UHFFFAOYSA-N
KYA

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-15

Last modified at

2012-03-02

Status

Released

Obsoleted

Not Assigned