Chemical Components in the PDB

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C21 : Summary

Code

C21

One-letter code

X

Molecule name

THIOPHENE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 thiophene-2-carboxylic acid

Formula

C5 H4 O2 S

Formal charge

0

Molecular weight

128.149 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1sccc1
SMILES CACTVS 3.341 OC(=O)c1sccc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1sccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)C(=O)O

IUPAC InChI

InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

IUPAC InChI key

QERYCTSHXKAMIS-UHFFFAOYSA-N
C21

wwPDB Information

Atom count

12 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned