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- ChemComp-FRM: 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PROPYL}-8-ME... -

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Basic information

EntryDatabase: PDB chemical components / ID: FRM
NameName: 2-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]propyl}-8-methyl-4(3H)-quinazolinone

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Chemical information

Composition
Formula: C23H24FN3O / Number of atoms: 52 / Formula weight: 377.455 / Formal charge: 0
Others

1uk0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FRM / Model coordinates PDB-ID: 1UK0
History
Create componentAug 15, 2003
Modify descriptorJun 4, 2011
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

ACDLabs 10.04Fc4ccc(C3=CCN(CCCC1=Nc2c(C(=O)N1)cccc2C)CC3)cc4
CACTVS 3.341Cc1cccc2C(=O)NC(=Nc12)CCCN3CCC(=CC3)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0Cc1cccc2c1N=C(NC2=O)CCCN3CCC(=CC3)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.341Cc1cccc2C(=O)NC(=Nc12)CCCN3CCC(=CC3)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0Cc1cccc2c1N=C(NC2=O)CCC[N@@]3CCC(=CC3)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)

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InChIKey

InChI 1.03LOFDUAJQRUYHBR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{3-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]propyl}-8-methylquinazolin-4(3H)-one
OpenEye OEToolkits 1.5.02-[3-[(1R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-8-methyl-3H-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-1uk0:
Crystal structure of catalytic domain of human poly(ADP-ribose) polymerase with a novel inhibitor

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