English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

R79

Summary

Name:	N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE
Formula:	C23 H27 Br N2 O S
Formal charge:	0
Formula weight:	459.442 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-{[3-(4-bromophenyl)-1,2-benzisothiazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
OpenEye OEToolkits	1.5.0	6-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-prop-2-enyl-hexan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc3ccc(c2nsc1cc(OCCCCCCN(C\C=C)C)ccc12)cc3
SMILES_CANONICAL	CACTVS	3.341	CN(CCCCCCOc1ccc2c(snc2c3ccc(Br)cc3)c1)CC=C
SMILES	CACTVS	3.341	CN(CCCCCCOc1ccc2c(snc2c3ccc(Br)cc3)c1)CC=C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@@](CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3)Br)CC=C
SMILES	OpenEye OEToolkits	1.5.0	CN(CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3)Br)CC=C
InChI	InChI	1.03	InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKey	InChI	1.03	UCIDPJLYUKNYFZ-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon