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- ChemComp-7UL: 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]c... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7UL
NameName: 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione

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Chemical information

Composition
Formula: C22H20F4N4O3 / Number of atoms: 53 / Formula weight: 464.413 / Formal charge: 0
Others

5wtc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7UL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WTC
History
Create componentDec 16, 2016
Initial releaseJan 25, 2017
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

CACTVS 3.385Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)N4CCN(CC4)CC(F)(F)F)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)N4CCN(CC4)CC(F)(F)F)F

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InChI

InChI 1.03InChI=1S/C22H20F4N4O3/c23-17-6-5-14(12-30-18-4-2-1-3-15(18)19(31)27-21(30)33)11-16(17)20(32)29-9-7-28(8-10-29)13-22(24,25)26/h1-6,11H,7-10,12-13H2,(H,27,31,33)

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InChIKey

InChI 1.03FXIHNPKFBVVLGF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione

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PDB entries

Showing all 1 items

PDB-5wtc:
Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor

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