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- ChemComp-1WI: 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)c... -

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Basic information

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

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Chemical information

Composition
Formula: C25H27FN4O4 / Number of atoms: 61 / Formula weight: 466.505 / Formal charge: 0
Others

8he7

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1WI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HE7
History
Create componentNov 14, 2022
Initial releaseNov 8, 2023
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

CACTVS 3.385CCC(CC)N1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
OpenEye OEToolkits 2.0.7CCC(CC)N1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.385CCC(CC)N1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
OpenEye OEToolkits 2.0.7CCC(CC)N1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O

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InChI

InChI 1.06InChI=1S/C25H27FN4O4/c1-3-17(4-2)29-12-11-28(15-22(29)31)24(33)19-13-16(9-10-20(19)26)14-30-21-8-6-5-7-18(21)23(32)27-25(30)34/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,27,32,34)

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InChIKey

InChI 1.06WKXCQZQWHUTWSY-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8he7:
ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor

PDB-8he8:
Human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor

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