Chemical Components in the PDB

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TSM : Summary

Code

TSM

One-letter code

X

Molecule name

2-methylpropane-2-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methylpropane-2-sulfonic acid
OpenEye OEToolkits 1.7.0 2-methylpropane-2-sulfonic acid

Formula

C4 H10 O3 S

Formal charge

0

Molecular weight

138.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)C(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)S(=O)(=O)O
Canonical SMILES CACTVS 3.370 CC(C)(C)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)S(=O)(=O)O

IUPAC InChI

InChI=1S/C4H10O3S/c1-4(2,3)8(5,6)7/h1-3H3,(H,5,6,7)

IUPAC InChI key

XCJGLBWDZKLQCY-UHFFFAOYSA-N
TSM

wwPDB Information

Atom count

18 (8 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