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- ChemComp-535: ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: 535
NameName: 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

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Chemical information

Composition
Formula: C9H10N2O2S / Number of atoms: 24 / Formula weight: 210.253 / Formal charge: 0
Others

3k14

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 535 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K14
History
Create componentSep 28, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.352CCOC(=O)c1sc2nccn2c1C
OpenEye OEToolkits 1.7.0CCOC(=O)c1c(n2ccnc2s1)C

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InChI

InChI 1.03InChI=1S/C9H10N2O2S/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7/h4-5H,3H2,1-2H3

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InChIKey

InChI 1.03LBBSFTFSJPJBTL-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3k14:
Co-crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei with FOL fragment 535, ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate

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