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Summary Geometry Related PDB entries

U5D

Summary

Name:	2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
Formula:	C23 H20 N2 O4
Formal charge:	0
Formula weight:	388.416 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H20N2O4/c1-13-16(22(28)21-18(26)9-6-10-19(21)27)11-12-17-20(13)23(29)25(14(2)24-17)15-7-4-3-5-8-15/h3-5,7-8,11-12,26H,6,9-10H2,1-2H3
InChIKey	InChI	1.06	LROAFDKZXGZQJQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O
SMILES	CACTVS	3.385	CC1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=N2)C)c3ccccc3)C(=O)C4=C(CCCC4=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=N2)C)c3ccccc3)C(=O)C4=C(CCCC4=O)O

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