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- ChemComp-9QT: 2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 9QT
NameName: 2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid

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Chemical information

Composition
Formula: C16H9ClFNO2 / Number of atoms: 30 / Formula weight: 301.7 / Formal charge: 0
Others

5obr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9QT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OBR
History
Create componentJun 29, 2017
Initial releaseAug 9, 2017
External linksUniChem / ChemSpider / PubChem / 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 3.385OC(=O)c1cc(nc2ccccc12)c3cc(F)cc(Cl)c3
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cc(n2)c3cc(cc(c3)Cl)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(nc2ccccc12)c3cc(F)cc(Cl)c3
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cc(n2)c3cc(cc(c3)Cl)F)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H9ClFNO2/c17-10-5-9(6-11(18)7-10)15-8-13(16(20)21)12-3-1-2-4-14(12)19-15/h1-8H,(H,20,21)

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InChIKey

InChI 1.03NIKQCFUMVUWEJP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5obr:
Aurora A kinase in complex with 2-(3-chloro-5-fluorophenyl)quinoline-4-carboxylic acid and JNJ-7706621

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