Chemical Components in the PDB

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0F1 : Summary

Code

0F1

One-letter code

X

Molecule name

3,6-dichloro-1-benzothiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3,6-dichloro-1-benzothiophene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 3,6-bis(chloranyl)-1-benzothiophene-2-carboxylic acid

Formula

C9 H4 Cl2 O2 S

Formal charge

0

Molecular weight

247.098 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2sc1cc(Cl)ccc1c2Cl
SMILES CACTVS 3.370 OC(=O)c1sc2cc(Cl)ccc2c1Cl
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)sc(c2Cl)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1sc2cc(Cl)ccc2c1Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)sc(c2Cl)C(=O)O

IUPAC InChI

InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)

IUPAC InChI key

AAHPIJMQJAZYTM-UHFFFAOYSA-N
0F1

wwPDB Information

Atom count

18 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-30

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned