Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JKE : Summary

Code

JKE

One-letter code

X

Molecule name

2-sulfanylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-sulfanylbenzoic acid
OpenEye OEToolkits 1.7.0 2-sulfanylbenzoic acid

Formula

C7 H6 O2 S

Formal charge

0

Molecular weight

154.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccccc1S
SMILES CACTVS 3.370 OC(=O)c1ccccc1S
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C(=O)O)S
Canonical SMILES CACTVS 3.370 OC(=O)c1ccccc1S
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C(=O)O)S

IUPAC InChI

InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)

IUPAC InChI key

NBOMNTLFRHMDEZ-UHFFFAOYSA-N
JKE

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned