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- ChemComp-T7A: N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: T7A
NameName: N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide

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Chemical information

Composition
Formula: C10H10N2O2S / Number of atoms: 25 / Formula weight: 222.264 / Formal charge: 0
Others

5rfj

Type: non-polymer / PDB classification: HETAIN / Three letter code: T7A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RFJ
History
Create componentMar 16, 2020
Initial releaseMar 25, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01n2c1c(cccc1OC)sc2NC(C)=O
CACTVS 3.385COc1cccc2sc(NC(C)=O)nc12
OpenEye OEToolkits 2.0.7CC(=O)Nc1nc2c(cccc2s1)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc2sc(NC(C)=O)nc12
OpenEye OEToolkits 2.0.7CC(=O)Nc1nc2c(cccc2s1)OC

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InChI

InChI 1.03InChI=1S/C10H10N2O2S/c1-6(13)11-10-12-9-7(14-2)4-3-5-8(9)15-10/h3-5H,1-2H3,(H,11,12,13)

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InChIKey

InChI 1.03AQDZPXNDPBKKSZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
OpenEye OEToolkits 2.0.7~{N}-(4-methoxy-1,3-benzothiazol-2-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-5rfj:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103067

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