Chemical Components in the PDB

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3DP : Summary

Code

3DP

One-letter code

X

Molecule name

3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[dimethyl(octyl)ammonio]propane-1-sulfonate
OpenEye OEToolkits 1.5.0 3-(dimethyl-octyl-azaniumyl)propane-1-sulfonate

Formula

C13 H29 N O3 S

Formal charge

0

Molecular weight

279.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]S(=O)(=O)CCC[N+](C)(CCCCCCCC)C
SMILES CACTVS 3.341 CCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Canonical SMILES CACTVS 3.341 CCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]

IUPAC InChI

InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3

IUPAC InChI key

QZRAABPTWGFNIU-UHFFFAOYSA-N
3DP

wwPDB Information

Atom count

47 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned