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- ChemComp-Q6U: 1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: Q6U
NameName: 1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one

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Chemical information

Composition
Formula: C9H14N2O / Number of atoms: 26 / Formula weight: 166.22 / Formal charge: 0
Others

7ghh

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q6U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GHH
History
Create componentAug 18, 2023
Initial releaseNov 8, 2023
External linksUniChem / ChemSpider / 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 12.01C#CCN1CCN(CC1)C(C)=O
CACTVS 3.385CC(=O)N1CCN(CC1)CC#C
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)CC#C

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)CC#C
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)CC#C

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InChI

InChI 1.06InChI=1S/C9H14N2O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h1H,4-8H2,2H3

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InChIKey

InChI 1.06IUAFKLWCODTXIO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.71-(4-prop-2-ynylpiperazin-1-yl)ethanone

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PDB entries

Showing all 1 items

PDB-7ghh:
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TOB-UNK-c2aba166-1 (Mpro-x3325)

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