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- ChemComp-5M7: 6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5M7
NameName: 6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid

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Chemical information

Composition
Formula: C21H19ClN2O2 / Number of atoms: 45 / Formula weight: 366.841 / Formal charge: 0
Others

5edc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5M7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EDC
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 3.385OC(=O)c1c(nc2ccc(Cl)cc2c1c3ccccc3)N4CCCCC4
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2c3cc(ccc3nc(c2C(=O)O)N4CCCCC4)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1c(nc2ccc(Cl)cc2c1c3ccccc3)N4CCCCC4
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2c3cc(ccc3nc(c2C(=O)O)N4CCCCC4)Cl

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InChI

InChI 1.03InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26)

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InChIKey

InChI 1.03URBVMCHIBNRDKB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.46-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid

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PDB entries

Showing all 2 items

PDB-5edc:
human FABP4 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid at 1.29A

PDB-7g01:
Crystal Structure of human FABP5 in complex with 6-chloro-4-phenyl-2-piperidin-1-ylquinoline-3-carboxylic acid, i.e. SMILES n1c(c(c(c2c1ccc(c2)Cl)c1ccccc1)C(=O)O)N1CCCCC1 with IC50=1.1 microM

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