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Summary Geometry Related PDB entries

A1E63

Summary

Name:	[1-(1H-benzimidazol-2-yl)-3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-1-ium-2-yl]methanethiol
Formula:	C16 H15 F3 N3 O S
Formal charge:	1
Formula weight:	354.37 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[1-(1~{H}-benzimidazol-2-yl)-3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-1-ium-2-yl]methanethiol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H14F3N3OS/c1-10-13(8-24)22(7-6-14(10)23-9-16(17,18)19)15-20-11-4-2-3-5-12(11)21-15/h2-7H,8-9H2,1H3,(H-,20,21,24)/p+1
InChIKey	InChI	1.06	LPDJBGMHXTXUGS-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cc1c(CS)[n+](ccc1OCC(F)(F)F)c2[nH]c3ccccc3n2
SMILES	CACTVS	3.385	Cc1c(CS)[n+](ccc1OCC(F)(F)F)c2[nH]c3ccccc3n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc[n+](c1CS)c2[nH]c3ccccc3n2)OCC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc[n+](c1CS)c2[nH]c3ccccc3n2)OCC(F)(F)F

254917

PDB entries from 2026-06-10

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