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- ChemComp-32F: 2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 32F
NameName: 2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethanoic acid

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Chemical information

Composition
Formula: C16H12N2O4 / Number of atoms: 34 / Formula weight: 296.277 / Formal charge: 0
Others

4bus

Type: non-polymer / PDB classification: HETAIN / Three letter code: 32F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BUS
History
Create componentJun 24, 2013
Initial releaseOct 30, 2013
Modify descriptorSep 5, 2014
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

ACDLabs 12.01O=C(O)COc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
CACTVS 3.385OC(=O)COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)OCC(=O)O

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InChI

InChI 1.03InChI=1S/C16H12N2O4/c19-14(20)9-22-11-7-5-10(6-8-11)15-17-13-4-2-1-3-12(13)16(21)18-15/h1-8H,9H2,(H,19,20)(H,17,18,21)

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InChIKey

InChI 1.03NQBPCQCEUSKHLK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenoxy]acetic acid
OpenEye OEToolkits 1.9.22-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4bus:
Crystal structure of human tankyrase 2 in complex with 2-(4-(4-oxo-3, 4-dihydroquinazolin-2-yl)phenoxy)acetic acid

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