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- ChemComp-A7H: 6-ethoxy-2-methyl-1,3-benzothiazole -

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Basic information

EntryDatabase: PDB chemical components / ID: A7H
NameName: 6-ethoxy-2-methyl-1,3-benzothiazole

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Chemical information

Composition
Formula: C10H11NOS / Number of atoms: 24 / Formula weight: 193.265 / Formal charge: 0
Others

5os1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A7H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OS1
History
Create componentAug 16, 2017
Initial releaseNov 1, 2017
External linksUniChem / ChemSpider / CompTox / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H11NOS/c1-3-12-8-4-5-9-10(6-8)13-7(2)11-9/h4-6H,3H2,1-2H3

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InChIKey

InChI 1.03PKRZJVQWLOOWHD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-ethoxy-2-methyl-1,3-benzothiazole

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PDB entries

Showing all 1 items

PDB-5os1:
Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment

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