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Summary Geometry Related PDB entries

4A2

Summary

Name:	(2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
Formula:	C23 H17 F4 N3 O3
Formal charge:	0
Formula weight:	459.393 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-2-[(3-fluoro-4-methoxyphenyl)imino]-1-[2-(trifluoromethyl)benzyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
OpenEye OEToolkits	1.9.2	(2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccccc1CN4c2ccc(cc2N\C4=N/c3ccc(OC)c(F)c3)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H17F4N3O3/c1-33-20-9-7-15(11-17(20)24)28-22-29-18-10-13(21(31)32)6-8-19(18)30(22)12-14-4-2-3-5-16(14)23(25,26)27/h2-11H,12H2,1H3,(H,28,29)(H,31,32)
InChIKey	InChI	1.03	KSDBWRGNYBMBEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(O)=O
SMILES	CACTVS	3.385	COc1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1ccc(cc1F)/N=C/2\Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(=O)O

218853

건을2024-04-24부터공개중

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