Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

OVP : Summary

Code

OVP

One-letter code

X

Molecule name

3-(methylsulfanyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(methylsulfanyl)benzoic acid
OpenEye OEToolkits 2.0.7 3-methylsulfanylbenzoic acid

Formula

C8 H8 O2 S

Formal charge

0

Molecular weight

168.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CSc1cccc(c1)C(O)=O
SMILES CACTVS 3.385 CSc1cccc(c1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CSc1cccc(c1)C(=O)O
Canonical SMILES CACTVS 3.385 CSc1cccc(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CSc1cccc(c1)C(=O)O

IUPAC InChI

InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)

IUPAC InChI key

PZGADOOBMVLBJE-UHFFFAOYSA-N
OVP

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-09

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned