Chemical Components in the PDB

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A7H : Summary

Code

A7H

One-letter code

X

Molecule name

6-ethoxy-2-methyl-1,3-benzothiazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-ethoxy-2-methyl-1,3-benzothiazole

Formula

C10 H11 N O S

Formal charge

0

Molecular weight

193.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1ccc2nc(C)sc2c1
SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc2c(c1)sc(n2)C
Canonical SMILES CACTVS 3.385 CCOc1ccc2nc(C)sc2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc2c(c1)sc(n2)C

IUPAC InChI

InChI=1S/C10H11NOS/c1-3-12-8-4-5-9-10(6-8)13-7(2)11-9/h4-6H,3H2,1-2H3

IUPAC InChI key

PKRZJVQWLOOWHD-UHFFFAOYSA-N
A7H

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-16

Last modified at

2017-10-27

Status

Released

Obsoleted

Not Assigned