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- ChemComp-DK1: 5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DK1
NameName: 5,7-dichloro-4-hydroxyquinoline-2-carboxylic acid / Synonyms: DCKA; 5,7-DICHLOROKYNURENIC ACID
Commentantagonist*YM

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Chemical information

Composition
Formula: C10H5Cl2NO3 / Number of atoms: 21 / Formula weight: 258.058 / Formal charge: 0
Others

1pbq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DK1 / Model coordinates PDB-ID: 1PBQ
History
Create componentJun 3, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Clc1cc2nc(cc(O)c2c(Cl)c1)C(=O)O
CACTVS 3.341OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1
OpenEye OEToolkits 1.5.0c1c(cc(c2c1nc(cc2O)C(=O)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1
OpenEye OEToolkits 1.5.0c1c(cc(c2c1nc(cc2O)C(=O)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)

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InChIKey

InChI 1.03BGKFPRIGXAVYNX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045,7-dichloro-4-hydroxyquinoline-2-carboxylic acid
OpenEye OEToolkits 1.5.05,7-dichloro-4-hydroxy-quinoline-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1pbq:
CRYSTAL STRUCTURE OF THE NR1 LIGAND BINDING CORE IN COMPLEX WITH 5,7-DICHLOROKYNURENIC ACID (DCKA) AT 1.90 ANGSTROMS RESOLUTION

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