Chemical Components in the PDB

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6W6 : Summary

Code

6W6

One-letter code

X

Molecule name

3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid

Formula

C9 H5 Cl2 N O2 S

Formal charge

0

Molecular weight

262.113 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1sccc1n2c(Cl)ccc2Cl
SMILES OpenEye OEToolkits 2.0.5 c1cc(n(c1Cl)c2ccsc2C(=O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1sccc1n2c(Cl)ccc2Cl
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc(n(c1Cl)c2ccsc2C(=O)O)Cl

IUPAC InChI

InChI=1S/C9H5Cl2NO2S/c10-6-1-2-7(11)12(6)5-3-4-15-8(5)9(13)14/h1-4H,(H,13,14)

IUPAC InChI key

BQBZZKAKSYADDO-UHFFFAOYSA-N
6W6

wwPDB Information

Atom count

20 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-08

Last modified at

2016-09-23

Status

Released

Obsoleted

Not Assigned