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

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Basic information

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

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Chemical information

Composition
Formula: C16H11F3N2O2 / Number of atoms: 34 / Formula weight: 320.266 / Formal charge: 0
Others

4ui6

Type: non-polymer / PDB classification: HETAIN / Three letter code: ECZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UI6
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 3.385COc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.7.6COc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.7.6COc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H11F3N2O2/c1-23-12-4-2-3-11-13(12)20-14(21-15(11)22)9-5-7-10(8-6-9)16(17,18)19/h2-8H,1H3,(H,20,21,22)

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InChIKey

InChI 1.03PFWLEODBNCMHGH-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4ui6:
Crystal structure of human tankyrase 2 in complex with TA-47

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