Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A8C : Summary

Code

A8C

One-letter code

X

Molecule name

3-(methylsulfanyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(methylsulfanyl)propanoic acid
OpenEye OEToolkits 2.0.6 3-methylsulfanylpropanoic acid

Formula

C4 H8 O2 S

Formal charge

0

Molecular weight

120.17 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CSCCC(=O)O
SMILES CACTVS 3.385 CSCCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CSCCC(=O)O
Canonical SMILES CACTVS 3.385 CSCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CSCCC(=O)O

IUPAC InChI

InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

IUPAC InChI key

CAOMCZAIALVUPA-UHFFFAOYSA-N
A8C

wwPDB Information

Atom count

15 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-18

Last modified at

2019-06-28

Status

Released

Obsoleted

Not Assigned