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- ChemComp-FRQ: 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZO... -

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Basic information

EntryDatabase: PDB chemical components / ID: FRQ
NameName: 5-fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]quinazoline-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C23H24FN3O2 / Number of atoms: 53 / Formula weight: 393.454 / Formal charge: 0
Others

1uk1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FRQ / Model coordinates PDB-ID: 1UK1
History
Create componentAug 14, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Fc1cccc2c1C(=O)NC(=O)N2CCCCN4CC=C(c3ccccc3)CC4
CACTVS 3.341Fc1cccc2N(CCCCN3CCC(=CC3)c4ccccc4)C(=O)NC(=O)c12
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=CCN(CC2)CCCCN3c4cccc(c4C(=O)NC3=O)F

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SMILES CANONICAL

CACTVS 3.341Fc1cccc2N(CCCCN3CCC(=CC3)c4ccccc4)C(=O)NC(=O)c12
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=CC[N@@](CC2)CCCCN3c4cccc(c4C(=O)NC3=O)F

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InChI

InChI 1.03InChI=1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)

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InChIKey

InChI 1.03PNPFDRCIGCUCMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]quinazoline-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.05-fluoro-1-[4-[(1R)-4-phenyl-3,6-dihydro-2H-pyridin-1-yl]butyl]quinazoline-2,4-dione

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PDB entries

Showing all 1 items

PDB-1uk1:
Crystal structure of human poly(ADP-ribose) polymerase complexed with a potent inhibitor

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