Chemical Components in the PDB

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535 : Summary

Code

535

One-letter code

X

Molecule name

ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate

Synonyms

ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 11.02 ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
OpenEye OEToolkits 1.6.1 ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

Formula

C9 H10 N2 O2 S

Formal charge

0

Molecular weight

210.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(OCC)c1sc2nccn2c1C
SMILES CACTVS 3.352 CCOC(=O)c1sc2nccn2c1C
SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)c1c(n2ccnc2s1)C
Canonical SMILES CACTVS 3.352 CCOC(=O)c1sc2nccn2c1C
Canonical SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)c1c(n2ccnc2s1)C

IUPAC InChI

InChI=1S/C9H10N2O2S/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7/h4-5H,3H2,1-2H3

IUPAC InChI key

LBBSFTFSJPJBTL-UHFFFAOYSA-N
535

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned