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- ChemComp-P5Z: 6-chloro-4-(2-chlorophenoxy)-2-methylquinoline-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: P5Z
NameName: 6-chloro-4-(2-chlorophenoxy)-2-methylquinoline-3-carboxylic acid

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Chemical information

Composition
Formula: C17H11Cl2NO3 / Number of atoms: 34 / Formula weight: 348.18 / Formal charge: 0
Others

7fwq

Type: non-polymer / PDB classification: HETAIN / Three letter code: P5Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWQ
History
Create componentMay 5, 2023
Initial releaseJun 14, 2023
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 12.01Clc1ccccc1Oc1c2cc(Cl)ccc2nc(C)c1C(=O)O
CACTVS 3.385Cc1nc2ccc(Cl)cc2c(Oc3ccccc3Cl)c1C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c2cc(ccc2n1)Cl)Oc3ccccc3Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1nc2ccc(Cl)cc2c(Oc3ccccc3Cl)c1C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c2cc(ccc2n1)Cl)Oc3ccccc3Cl)C(=O)O

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InChI

InChI 1.06InChI=1S/C17H11Cl2NO3/c1-9-15(17(21)22)16(23-14-5-3-2-4-12(14)19)11-8-10(18)6-7-13(11)20-9/h2-8H,1H3,(H,21,22)

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InChIKey

InChI 1.06ABPWAZGWFVYLDD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-4-(2-chlorophenoxy)-2-methylquinoline-3-carboxylic acid
OpenEye OEToolkits 2.0.76-chloranyl-4-(2-chloranylphenoxy)-2-methyl-quinoline-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fwq:
Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-chloro-4-(2-chlorophenoxy)-2-methylquinoline-3-carboxylic acid

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