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- ChemComp-W2E: METHYL 4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)BENZOATE -

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Basic information

EntryDatabase: PDB chemical components / ID: W2E
NameName: methyl 4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzoate

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Chemical information

Composition
Formula: C16H12N2O3 / Number of atoms: 33 / Formula weight: 280.278 / Formal charge: 0
Others

4bui

Type: non-polymer / PDB classification: HETAIN / Three letter code: W2E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BUI
History
Create componentJun 20, 2013
Initial releaseOct 30, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / 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

ACDLabs 12.01O=C(OC)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
CACTVS 3.385COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.9.2COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.9.2COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2

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InChI

InChI 1.03InChI=1S/C16H12N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9H,1H3,(H,17,18,19)

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InChIKey

InChI 1.03WBNLAUIGSCBBTF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzoate
OpenEye OEToolkits 1.9.2methyl 4-(4-oxidanylidene-3H-quinazolin-2-yl)benzoate

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PDB entries

Showing all 1 items

PDB-4bui:
Crystal structure of human tankyrase 2 in complex with methyl 4-(4- oxo-3,4-dihydroquinazolin-2-yl)benzoate

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