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- ChemComp-T8M: 1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: T8M
NameName: 1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

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Chemical information

Composition
Formula: C11H16N2OS / Number of atoms: 31 / Formula weight: 224.323 / Formal charge: 0
Others

5rfw

Type: non-polymer / PDB classification: HETAIN / Three letter code: T8M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RFW
History
Create componentMar 16, 2020
Initial releaseMar 25, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01N1(CCN(CC1)C(C)=O)Cc2cccs2
CACTVS 3.385CC(=O)N1CCN(CC1)Cc2sccc2
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)Cc2cccs2

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)Cc2sccc2
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)Cc2cccs2

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InChI

InChI 1.03InChI=1S/C11H16N2OS/c1-10(14)13-6-4-12(5-7-13)9-11-3-2-8-15-11/h2-3,8H,4-7,9H2,1H3

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InChIKey

InChI 1.03PEHVQKQLQOREKN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.71-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

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PDB entries

Showing all 2 items

PDB-5rfw:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102243

PDB-5rha:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z147647874 (Mpro-x2779)

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