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- ChemComp-VLQ: 6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: VLQ
NameName: 6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid

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Chemical information

Composition
Formula: C19H16ClNO2 / Number of atoms: 39 / Formula weight: 325.789 / Formal charge: 0
Others

7fyd

Type: non-polymer / PDB classification: HETAIN / Three letter code: VLQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FYD
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(O)c1c(c2cc(Cl)ccc2nc1C(C)C)c1ccccc1
CACTVS 3.385CC(C)c1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O
OpenEye OEToolkits 2.0.7CC(C)c1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O
OpenEye OEToolkits 2.0.7CC(C)c1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O

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InChI

InChI 1.06InChI=1S/C19H16ClNO2/c1-11(2)18-17(19(22)23)16(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-18/h3-11H,1-2H3,(H,22,23)

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InChIKey

InChI 1.06CDYJYWKBTLRTHP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid
OpenEye OEToolkits 2.0.76-chloranyl-4-phenyl-2-propan-2-yl-quinoline-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fyd:
Crystal Structure of human FABP5 in complex with 6-chloro-4-phenyl-2-propan-2-ylquinoline-3-carboxylic acid

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