Chemical Components in the PDB

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MCR : Summary

Code

MCR

One-letter code

X

Molecule name

SULFANYLACETIC ACID

Synonyms

MERCAPTOACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 sulfanylacetic acid
OpenEye OEToolkits 1.5.0 2-sulfanylethanoic acid

Formula

C2 H4 O2 S

Formal charge

0

Molecular weight

92.117 Da

SMILES

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

IUPAC InChI

InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

IUPAC InChI key

CWERGRDVMFNCDR-UHFFFAOYSA-N
MCR

wwPDB Information

Atom count

9 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-12

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned