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Summary Geometry Related PDB entries

A1IJO

Summary

Name:	1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid
Formula:	C21 H17 F3 N2 O5
Formal charge:	0
Formula weight:	434.365 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H17F3N2O5/c1-12-13(4-3-5-17(12)21(22,23)24)10-26-18(27)16(19(28)29)11-25(20(26)30)14-6-8-15(31-2)9-7-14/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKey	InChI	1.06	WMYXGENPWOLFCF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N2C=C(C(O)=O)C(=O)N(Cc3cccc(c3C)C(F)(F)F)C2=O
SMILES	CACTVS	3.385	COc1ccc(cc1)N2C=C(C(O)=O)C(=O)N(Cc3cccc(c3C)C(F)(F)F)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)OC)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)OC)C(=O)O

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