Chemical Components in the PDB

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SBY : Summary

Code

SBY

One-letter code

X

Molecule name

3-[DODECYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[dodecyl(dimethyl)ammonio]propane-1-sulfonate
OpenEye OEToolkits 1.6.1 3-(dodecyl-dimethyl-azaniumyl)propane-1-sulfonate

Formula

C17 H37 N O3 S

Formal charge

0

Molecular weight

335.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCCCC)C
SMILES CACTVS 3.352 CCCCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
SMILES OpenEye OEToolkits 1.6.1 CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Canonical SMILES CACTVS 3.352 CCCCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]

IUPAC InChI

InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3

IUPAC InChI key

IZWSFJTYBVKZNK-UHFFFAOYSA-N
SBY

wwPDB Information

Atom count

59 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned