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- ChemComp-KU8: 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: KU8
NameName: 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one

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Chemical information

Composition
Formula: C21H21FN4O2 / Number of atoms: 49 / Formula weight: 380.415 / Formal charge: 0
Others

3c49

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KU8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C49
History
Create componentJan 31, 2008
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 10.04O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34
CACTVS 3.341Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F

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SMILES CANONICAL

CACTVS 3.341Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F

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InChI

InChI 1.03InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)

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InChIKey

InChI 1.03HGEPGGJUGUMFHT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
OpenEye OEToolkits 1.5.04-[[3-(1,4-diazepan-1-ylcarbonyl)-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one

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PDB entries

Showing all 1 items

PDB-3c49:
Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor KU0058948

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