Chemical Components in the PDB

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J6X : Summary

Code

J6X

One-letter code

X

Molecule name

2-(4-methyl-1,3-thiazol-2-yl)-1-benzothiophen-3-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(4-methyl-1,3-thiazol-2-yl)-1-benzothiophen-3-ol

Formula

C12 H9 N O S2

Formal charge

0

Molecular weight

247.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1csc(n1)c2sc3ccccc3c2O
SMILES OpenEye OEToolkits 2.0.7 Cc1csc(n1)c2c(c3ccccc3s2)O
Canonical SMILES CACTVS 3.385 Cc1csc(n1)c2sc3ccccc3c2O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1csc(n1)c2c(c3ccccc3s2)O

IUPAC InChI

InChI=1S/C12H9NOS2/c1-7-6-15-12(13-7)11-10(14)8-4-2-3-5-9(8)16-11/h2-6,14H,1H3

IUPAC InChI key

CKTCKDPHWPJIPT-UHFFFAOYSA-N
J6X

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-08

Last modified at

2022-12-16

Status

Released

Obsoleted

Not Assigned