Chemical Components in the PDB

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COM : Summary

Code

COM

One-letter code

X

Molecule name

1-THIOETHANESULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-sulfanylethanesulfonic acid
OpenEye OEToolkits 1.5.0 2-sulfanylethanesulfonic acid

Formula

C2 H6 O3 S2

Formal charge

0

Molecular weight

142.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCS
SMILES CACTVS 3.341 O[S](=O)(=O)CCS
SMILES OpenEye OEToolkits 1.5.0 C(CS(=O)(=O)O)S
Canonical SMILES CACTVS 3.341 O[S](=O)(=O)CCS
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CS(=O)(=O)O)S

IUPAC InChI

InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)

IUPAC InChI key

ZNEWHQLOPFWXOF-UHFFFAOYSA-N
COM

wwPDB Information

Atom count

13 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned