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- ChemComp-5M8: 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5M8
NameName: 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid

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Chemical information

Composition
Formula: C17H12ClNO2 / Number of atoms: 33 / Formula weight: 297.736 / Formal charge: 0
Others

5edb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5M8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EDB
History
Create componentOct 22, 2015
Initial releaseMar 9, 2016
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

CACTVS 3.385Cc1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O
OpenEye OEToolkits 2.0.4Cc1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O
OpenEye OEToolkits 2.0.4Cc1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)

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InChIKey

InChI 1.03DTGFDMHLQGULMA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.46-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid

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PDB entries

Showing all 3 items

PDB-5edb:
human fatty acid binding protein 4 in complex with 6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid at 1.18A

PDB-5hz9:
human FABP3 in complex with 6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid

PDB-7fw8:
Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid, i.e. SMILES c1(c(c2c(nc1C)ccc(c2)Cl)c1ccccc1)C(=O)O with IC50=0.275 microM

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