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- ChemComp-6WX: 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WX
NameName: 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione

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Chemical information

Composition
Formula: C23H23FN4O4 / Number of atoms: 55 / Formula weight: 438.452 / Formal charge: 0
Others

5kpn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KPN
History
Create componentJul 12, 2016
Initial releaseDec 21, 2016
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 3.385CCCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
OpenEye OEToolkits 2.0.5CCCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.385CCCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
OpenEye OEToolkits 2.0.5CCCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O

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InChI

InChI 1.03InChI=1S/C23H23FN4O4/c1-2-9-26-10-11-27(14-20(26)29)22(31)17-12-15(7-8-18(17)24)13-28-19-6-4-3-5-16(19)21(30)25-23(28)32/h3-8,12H,2,9-11,13-14H2,1H3,(H,25,30,32)

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InChIKey

InChI 1.03JJDFDZDTXGPNIC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione

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PDB entries

Showing all 1 items

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

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