Chemical Components in the PDB

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DMX : Summary

Code

DMX

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C12 H19 N O3 S

Formal charge

0

Molecular weight

257.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]S(=O)(=O)CCC[N+](C)(Cc1ccccc1)C
SMILES CACTVS 3.341 C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1
Canonical SMILES CACTVS 3.341 C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1

IUPAC InChI

InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3

IUPAC InChI key

MEJASPJNLSQOAG-UHFFFAOYSA-N
DMX

wwPDB Information

Atom count

36 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned