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EJD : Summary

Code

EJD

One-letter code

X

Molecule name

4-(thiophen-3-yl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(thiophen-3-yl)benzoic acid
OpenEye OEToolkits 2.0.6 4-thiophen-3-ylbenzoic acid

Formula

C11 H8 O2 S

Formal charge

0

Molecular weight

204.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccsc1)c2ccc(C(O)=O)cc2
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)c2cscc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2ccsc2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)c2cscc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2ccsc2)C(=O)O

IUPAC InChI

InChI=1S/C11H8O2S/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-7H,(H,12,13)

IUPAC InChI key

FISAUHGRILVMDP-UHFFFAOYSA-N
EJD

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-13

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned