kynurenic acid   Click here for help

GtoPdb Ligand ID: 2918

Abbreviated name: KYNA
Synonyms: transtorine
PDB Ligand
Comment: Kynurenic acid is a by-product of the kynurenine pathway, the main route for the non-protein metabolism (catabolism) of tryptophan [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 70.16
Molecular weight 189.04
XLogP 2.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1cc(=O)c2c([nH]1)cccc2
Isomeric SMILES OC(=O)c1cc(=O)c2c([nH]1)cccc2
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)
InChI Key HCZHHEIFKROPDY-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
4-oxo-1H-quinoline-2-carboxylic acid
Synonyms Click here for help
transtorine
Database Links Click here for help
BindingDB Ligand 50001262
CAS Registry No. 492-27-3 (source: Scfinder)
ChEBI CHEBI:18344
ChEMBL Ligand CHEMBL299155
GtoPdb PubChem SID 135651497
PubChem CID 3845
RCSB PDB Ligand KYA
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Wikipedia Kynurenic acid

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Tocris
Kynurenic acid
Cat. No. 0223