Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

S5Z : Summary

Code

S5Z

One-letter code

X

Molecule name

4-phenyl-2-(sulfanylmethyl)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 4-phenyl-2-(sulfanylmethyl)benzoic acid

Formula

C14 H12 O2 S

Formal charge

0

Molecular weight

244.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1CS)c2ccccc2
SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)c2ccc(c(c2)CS)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1CS)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)c2ccc(c(c2)CS)C(=O)O

IUPAC InChI

InChI=1S/C14H12O2S/c15-14(16)13-7-6-11(8-12(13)9-17)10-4-2-1-3-5-10/h1-8,17H,9H2,(H,15,16)

IUPAC InChI key

OJGNJYVRHUYKQS-UHFFFAOYSA-N
S5Z

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-21

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned