Chemical Components in the PDB

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JQE : Summary

Code

JQE

One-letter code

X

Molecule name

2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid

Formula

C10 H6 Cl2 O2 S

Formal charge

0

Molecular weight

261.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O

IUPAC InChI

InChI=1S/C10H6Cl2O2S/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H,13,14)

IUPAC InChI key

BCQFHYKPVHGTMB-UHFFFAOYSA-N
JQE

wwPDB Information

Atom count

21 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-20

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned