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- ChemComp-WJU: (5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: WJU
NameName: (5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one

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Chemical information

Composition
Formula: C22H19ClN4O2 / Number of atoms: 48 / Formula weight: 406.865 / Formal charge: 0
Others

7g0a

Type: non-polymer / PDB classification: HETAIN / Three letter code: WJU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G0A
History
Create componentMay 15, 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=C1NN=C(O1)c1c(nc2ccc(Cl)cc2c1c1ccccc1)N1CCCCC1
CACTVS 3.385Clc1ccc2nc(N3CCCCC3)c(C4=NNC(=O)O4)c(c5ccccc5)c2c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3cc(ccc3nc(c2C4=NNC(=O)O4)N5CCCCC5)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2nc(N3CCCCC3)c(C4=NNC(=O)O4)c(c5ccccc5)c2c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3cc(ccc3nc(c2C4=NNC(=O)O4)N5CCCCC5)Cl

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InChI

InChI 1.06InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28)

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InChIKey

InChI 1.06KKPOBHHCNGNCLR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one
OpenEye OEToolkits 2.0.75-(6-chloranyl-4-phenyl-2-piperidin-1-yl-quinolin-3-yl)-3~{H}-1,3,4-oxadiazol-2-one

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PDB entries

Showing all 1 items

PDB-7g0a:
Crystal Structure of human FABP4 in complex with 5-(6-chloro-4-phenyl-2-piperidin-1-ylquinolin-3-yl)-3H-1,3,4-oxadiazol-2-one

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