Chemical Components in the PDB

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54O : Summary

Code

54O

One-letter code

X

Molecule name

3-hydroxypropane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxypropane-1-sulfonic acid
OpenEye OEToolkits 1.9.2 3-oxidanylpropane-1-sulfonic acid

Formula

C3 H8 O4 S

Formal charge

0

Molecular weight

140.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CS(=O)(O)=O)CO
SMILES CACTVS 3.385 OCCC[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 C(CO)CS(=O)(=O)O
Canonical SMILES CACTVS 3.385 OCCC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C(CO)CS(=O)(=O)O

IUPAC InChI

InChI=1S/C3H8O4S/c4-2-1-3-8(5,6)7/h4H,1-3H2,(H,5,6,7)

IUPAC InChI key

WQPMYSHJKXVTME-UHFFFAOYSA-N
54O

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-23

Last modified at

2015-08-07

Status

Released

Obsoleted

Not Assigned