Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SPA : Summary

Code

SPA

One-letter code

X

Molecule name

THIOPHENEACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 thiophen-2-ylacetic acid
OpenEye OEToolkits 1.5.0 2-thiophen-2-ylethanoic acid

Formula

C6 H6 O2 S

Formal charge

0

Molecular weight

142.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cc1sccc1
SMILES CACTVS 3.341 OC(=O)Cc1sccc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)CC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)Cc1sccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)CC(=O)O

IUPAC InChI

InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)

IUPAC InChI key

SMJRBWINMFUUDS-UHFFFAOYSA-N
SPA

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned