Chemical Components in the PDB

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3R4 : Summary

Code

3R4

One-letter code

X

Molecule name

3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
OpenEye OEToolkits 1.9.2 3-chloranyl-6-fluoranyl-1-benzothiophene-2-carboxylic acid

Formula

C9 H4 Cl F O2 S

Formal charge

0

Molecular weight

230.643 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2sc1cc(F)ccc1c2Cl
SMILES CACTVS 3.385 OC(=O)c1sc2cc(F)ccc2c1Cl
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1F)sc(c2Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1sc2cc(F)ccc2c1Cl
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1F)sc(c2Cl)C(=O)O

IUPAC InChI

InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)

IUPAC InChI key

HSRSWUJIPYUCSE-UHFFFAOYSA-N
3R4

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

2014-10-13

Last modified at

2015-05-01

Status

Released

Obsoleted

Not Assigned