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Summary Geometry Related PDB entries

A1EWI

Summary

Name:	3-(2-ethoxyethyl)-5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-2-(trifluoromethyl)quinazolin-4-one
Formula:	C21 H21 F3 N2 O5
Formal charge:	0
Formula weight:	438.397 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-(2-ethoxyethyl)-5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-2-(trifluoromethyl)quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21F3N2O5/c1-3-31-10-9-26-19(30)16-11(2)12(7-8-13(16)25-20(26)21(22,23)24)18(29)17-14(27)5-4-6-15(17)28/h7-8,27H,3-6,9-10H2,1-2H3
InChIKey	InChI	1.06	RZPCQOKVKHTVLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=O)C3=C(O)CCCC3=O
SMILES	CACTVS	3.385	CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=O)C3=C(O)CCCC3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOCCN1C(=O)c2c(c(ccc2N=C1C(F)(F)F)C(=O)C3=C(CCCC3=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	CCOCCN1C(=O)c2c(c(ccc2N=C1C(F)(F)F)C(=O)C3=C(CCCC3=O)O)C

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