Chemical Components in the PDB

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R79 : Summary

Code

R79

One-letter code

X

Molecule name

N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE

Systematic names

ProgramVersionName
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

Formula

C23 H27 Br N2 O S

Formal charge

0

Molecular weight

459.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc3ccc(c2nsc1cc(OCCCCCCN(C\C=C)C)ccc12)cc3
SMILES CACTVS 3.341 CN(CCCCCCOc1ccc2c(snc2c3ccc(Br)cc3)c1)CC=C
SMILES OpenEye OEToolkits 1.5.0 CN(CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3)Br)CC=C
Canonical SMILES CACTVS 3.341 CN(CCCCCCOc1ccc2c(snc2c3ccc(Br)cc3)c1)CC=C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@@](CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3)Br)CC=C

IUPAC InChI

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

IUPAC InChI key

UCIDPJLYUKNYFZ-UHFFFAOYSA-N
R79

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned