Chemical Components in the PDB

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9E9 : Summary

Code

9E9

One-letter code

X

Molecule name

5-chloro thiophene-2-carboxylic acid

Synonyms

5-chloranylthiophene-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-chloranylthiophene-2-carboxylic acid

Formula

C5 H3 Cl O2 S

Formal charge

0

Molecular weight

162.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1sc(Cl)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(sc1C(=O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1sc(Cl)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(sc1C(=O)O)Cl

IUPAC InChI

InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)

IUPAC InChI key

QZLSBOVWPHXCLT-UHFFFAOYSA-N
9E9

wwPDB Information

Atom count

12 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-21

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned