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- ChemComp-1DY: N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propa... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1DY
NameName: N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide

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Chemical information

Composition
Formula: C25H22N4O4 / Number of atoms: 55 / Formula weight: 442.467 / Formal charge: 0
Others

4i9i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1DY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I9I
History
Create componentDec 14, 2012
Initial releaseFeb 1, 2013
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(Nc1ccccc1OC)c2ccc(cc2)NC(=O)CCC4=Nc3c(cccc3)C(=O)N4
CACTVS 3.370COc1ccccc1NC(=O)c2ccc(NC(=O)CCC3=Nc4ccccc4C(=O)N3)cc2
OpenEye OEToolkits 1.7.6COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3

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SMILES CANONICAL

CACTVS 3.370COc1ccccc1NC(=O)c2ccc(NC(=O)CCC3=Nc4ccccc4C(=O)N3)cc2
OpenEye OEToolkits 1.7.6COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3

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InChI

InChI 1.03InChI=1S/C25H22N4O4/c1-33-21-9-5-4-8-20(21)28-24(31)16-10-12-17(13-11-16)26-23(30)15-14-22-27-19-7-3-2-6-18(19)25(32)29-22/h2-13H,14-15H2,1H3,(H,26,30)(H,28,31)(H,27,29,32)

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InChIKey

InChI 1.03WWKKOAKRYQQEBT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide
OpenEye OEToolkits 1.7.6N-(2-methoxyphenyl)-4-[3-(4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]benzamide

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PDB entries

Showing all 1 items

PDB-4i9i:
Crystal structure of tankyrase 1 with compound 4

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