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- ChemComp-NNF: 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: NNF
NameName: 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C15H17FN4O / Number of atoms: 38 / Formula weight: 288.32 / Formal charge: 0
Others

3p0p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NNF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P0P
History
Create componentSep 30, 2010
Modify aromatic flagJun 4, 2011
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 12.01Fc3ccc(N2CCN(C1=NC(=CC(=O)N1)C)CC2)cc3
CACTVS 3.370CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(F)cc3
OpenEye OEToolkits 1.7.0CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.370CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(F)cc3
OpenEye OEToolkits 1.7.0CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C15H17FN4O/c1-11-10-14(21)18-15(17-11)20-8-6-19(7-9-20)13-4-2-12(16)3-5-13/h2-5,10H,6-9H2,1H3,(H,17,18,21)

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InChIKey

InChI 1.03AGOINTKVGRVJJT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.02-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one

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PDB entries

Showing all 1 items

PDB-3p0p:
Human Tankyrase 2 - Catalytic PARP domain in complex with an inhibitor

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