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- ChemComp-6ZQ: 3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6ZQ
NameName: 3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one

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Chemical information

Composition
Formula: C26H26ClFN4O / Number of atoms: 59 / Formula weight: 464.962 / Formal charge: 0
Others

5l1e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6ZQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L1E
History
Create componentAug 1, 2016
Initial releaseOct 19, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01Clc1ccccc1N3C(=O)c2cc(F)ccc2N=C3CCc4nc(ccc4)CN(CC)CC
CACTVS 3.385CCN(CC)Cc1cccc(CCC2=Nc3ccc(F)cc3C(=O)N2c4ccccc4Cl)n1
OpenEye OEToolkits 2.0.5CCN(CC)Cc1cccc(n1)CCC2=Nc3ccc(cc3C(=O)N2c4ccccc4Cl)F

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SMILES CANONICAL

CACTVS 3.385CCN(CC)Cc1cccc(CCC2=Nc3ccc(F)cc3C(=O)N2c4ccccc4Cl)n1
OpenEye OEToolkits 2.0.5CCN(CC)Cc1cccc(n1)CCC2=Nc3ccc(cc3C(=O)N2c4ccccc4Cl)F

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InChI

InChI 1.03InChI=1S/C26H26ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-12,14,16H,3-4,13,15,17H2,1-2H3

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InChIKey

InChI 1.03GGOPIKDXRWZLMT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one
OpenEye OEToolkits 2.0.53-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)pyridin-2-yl]ethyl]-6-fluoranyl-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-5l1e:
AMPA subtype ionotropic glutamate receptor GluA2 in complex with noncompetitive inhibitor CP465022

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