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Summary Geometry Related PDB entries

A1IJ0

Summary

Name:	1-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)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	1-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-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/C23H19F3N4O5/c1-12-13(5-4-6-16(12)23(24,25)26)10-30-19(31)15(20(32)33)11-29(22(30)35)14-7-8-17-18(9-14)28(3)21(34)27(17)2/h4-9,11H,10H2,1-3H3,(H,32,33)
InChIKey	InChI	1.06	ZIBWMHSPYLALGI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2cc(ccc12)N3C=C(C(O)=O)C(=O)N(Cc4cccc(c4C)C(F)(F)F)C3=O
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2cc(ccc12)N3C=C(C(O)=O)C(=O)N(Cc4cccc(c4C)C(F)(F)F)C3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc4c(c3)N(C(=O)N4C)C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc4c(c3)N(C(=O)N4C)C)C(=O)O

250059

PDB entries from 2026-03-04

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