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- ChemComp-IY5: 8-HYDROXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: IY5
NameName: 8-hydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-4-one

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Chemical information

Composition
Formula: C15H9F3N2O2 / Number of atoms: 31 / Formula weight: 306.239 / Formal charge: 0
Others

4ui8

Type: non-polymer / PDB classification: HETAIN / Three letter code: IY5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UI8
History
Create componentMar 27, 2015
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)O)N=C(NC2=O)c3ccc(cc3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)O)N=C(NC2=O)c3ccc(cc3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H9F3N2O2/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21/h1-7,21H,(H,19,20,22)

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InChIKey

InChI 1.03ZZCRCAHSCCNAPB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.68-oxidanyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-4ui8:
Crystal structure of human tankyrase 2 in complex with TA-55

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