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Summary Geometry Related PDB entries

A1EMU

Summary

Name:	3-(4-bromophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole
Formula:	C22 H22 Br N5 O S
Formal charge:	0
Formula weight:	484.412 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-(4-bromophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H22BrN5OS/c1-29-19-8-6-18(7-9-19)27-12-10-26(11-13-27)14-20-15-28-21(24-25-22(28)30-20)16-2-4-17(23)5-3-16/h2-9,15H,10-14H2,1H3
InChIKey	InChI	1.06	JGXIXBKKDUNARN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N2CCN(CC2)Cc3sc4nnc(n4c3)c5ccc(Br)cc5
SMILES	CACTVS	3.385	COc1ccc(cc1)N2CCN(CC2)Cc3sc4nnc(n4c3)c5ccc(Br)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)N2CCN(CC2)Cc3cn4c(nnc4s3)c5ccc(cc5)Br
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)N2CCN(CC2)Cc3cn4c(nnc4s3)c5ccc(cc5)Br

250835

PDB entries from 2026-03-18

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