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- ChemComp-2C8: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2C8
NameName: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide

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Chemical information

Composition
Formula: C25H19N5O3 / Number of atoms: 52 / Formula weight: 437.45 / Formal charge: 0
Others

4msk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2C8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MSK
History
Create componentSep 19, 2013
Initial releaseDec 25, 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=C1c5ccccc5N=C(N1)CCC(=O)Nc4ccc(c2nnc(o2)c3ccccc3)cc4
CACTVS 3.385O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)c4oc(nn4)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nnc(o2)c3ccc(cc3)NC(=O)CCC4=Nc5ccccc5C(=O)N4

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SMILES CANONICAL

CACTVS 3.385O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)c4oc(nn4)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nnc(o2)c3ccc(cc3)NC(=O)CCC4=Nc5ccccc5C(=O)N4

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InChI

InChI 1.03InChI=1S/C25H19N5O3/c31-22(15-14-21-27-20-9-5-4-8-19(20)23(32)28-21)26-18-12-10-17(11-13-18)25-30-29-24(33-25)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,31)(H,27,28,32)

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InChIKey

InChI 1.03ZNLWDFKEMBITLP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
OpenEye OEToolkits 1.7.63-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide

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PDB entries

Showing all 1 items

PDB-4msk:
Co-crystal structure of tankyrase 1 with compound 34

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