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- ChemComp-CKA: 7-Chlorokynurenic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: CKA
NameName: 7-Chlorokynurenic acid / Synonyms: 7-CKA

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Chemical information

Composition
Formula: C10H6ClNO3 / Number of atoms: 21 / Formula weight: 223.613 / Formal charge: 0
Others

5cc2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CKA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CC2
History
Create componentJul 2, 2015
Initial releaseDec 29, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 12.01c1cc(cc2c1C(C=C(C(O)=O)N2)=O)Cl
CACTVS 3.385OC(=O)C1=CC(=O)c2ccc(Cl)cc2N1
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)NC(=CC2=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1=CC(=O)c2ccc(Cl)cc2N1
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)NC(=CC2=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)

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InChIKey

InChI 1.03UAWVRVFHMOSAPU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
OpenEye OEToolkits 1.9.27-chloranyl-4-oxidanylidene-1H-quinoline-2-carboxylic acid

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PDB entries

Showing all 2 items

PDB-5cc2:
STRUCTURE OF THE LIGAND-BINDING DOMAIN OF THE IONOTROPIC GLUTAMATE RECEPTOR-LIKE GLUD2 IN COMPLEX WITH 7-CKA

PDB-9da9:
Crystal structure of GluN1/GluN2A agonist-binding domains in complex with 7CKA and glutamate

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