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- ChemComp-PVR: 2-(4-acetylpiperazin-1-yl)-N-(4-cyclopropylpyridin-3-yl)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: PVR
NameName: 2-(4-acetylpiperazin-1-yl)-N-(4-cyclopropylpyridin-3-yl)acetamide

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Chemical information

Composition
Formula: C16H22N4O2 / Number of atoms: 44 / Formula weight: 302.371 / Formal charge: 0
Others

7ggz

Type: non-polymer / PDB classification: HETAIN / Three letter code: PVR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GGZ
History
Create componentAug 18, 2023
Initial releaseNov 8, 2023
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 12.01O=C(CN1CCN(CC1)C(C)=O)Nc1cnccc1C1CC1
CACTVS 3.385CC(=O)N1CCN(CC1)CC(=O)Nc2cnccc2C3CC3
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)CC(=O)Nc2cnccc2C3CC3

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)CC(=O)Nc2cnccc2C3CC3
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)CC(=O)Nc2cnccc2C3CC3

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InChI

InChI 1.06InChI=1S/C16H22N4O2/c1-12(21)20-8-6-19(7-9-20)11-16(22)18-15-10-17-5-4-14(15)13-2-3-13/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,18,22)

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InChIKey

InChI 1.06QSGGZCHNCXCCMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-acetylpiperazin-1-yl)-N-(4-cyclopropylpyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7~{N}-(4-cyclopropylpyridin-3-yl)-2-(4-ethanoylpiperazin-1-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-7ggz:
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 EDJ-MED-3c65e9ce-2 (Mpro-x12719)

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