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Summary Geometry Related PDB entries

A1IJ3

Summary

Name:	3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)-1-[4-(2-oxidanylideneimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
Formula:	C23 H19 F3 N4 O5
Formal charge:	0
Formula weight:	488.416 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H19F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)11-30-19(31)17(20(32)33)12-29(22(30)35)16-7-5-15(6-8-16)28-10-9-27-21(28)34/h2-8,12H,9-11H2,1H3,(H,27,34)(H,32,33)
InChIKey	InChI	1.06	MUZPDPKTCZSNCS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(CN2C(=O)N(C=C(C(O)=O)C2=O)c3ccc(cc3)N4CCNC4=O)cccc1C(F)(F)F
SMILES	CACTVS	3.385	Cc1c(CN2C(=O)N(C=C(C(O)=O)C2=O)c3ccc(cc3)N4CCNC4=O)cccc1C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)N4CCNC4=O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)N4CCNC4=O)C(=O)O

249697

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