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Summary Geometry Related PDB entries

R46

Summary

Name:	N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}-N-METHYL-2-PROPEN-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-[4-(6-bromo-1,2-benzisothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine
OpenEye OEToolkits	1.5.0	6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enyl-hexan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc3ccc1c(snc1c2ccc(OCCCCCCN(C\C=C)C)cc2)c3
SMILES_CANONICAL	CACTVS	3.341	CN(CCCCCCOc1ccc(cc1)c2nsc3cc(Br)ccc23)CC=C
SMILES	CACTVS	3.341	CN(CCCCCCOc1ccc(cc1)c2nsc3cc(Br)ccc23)CC=C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@@](CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC=C
SMILES	OpenEye OEToolkits	1.5.0	CN(CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC=C
InChI	InChI	1.03	InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKey	InChI	1.03	ZHDHSBKTLRLUCQ-UHFFFAOYSA-N

218853

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