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- ChemComp-T4D: 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: T4D
NameName: 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile

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Chemical information

Composition
Formula: C13H15N3O3S / Number of atoms: 35 / Formula weight: 293.342 / Formal charge: 0
Others

5reu

Type: non-polymer / PDB classification: HETAIN / Three letter code: T4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5REU
History
Create componentMar 16, 2020
Initial releaseMar 25, 2020
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 12.01N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O
CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N

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InChI

InChI 1.03InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3

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InChIKey

InChI 1.03GOCXXCRVJCAULM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
OpenEye OEToolkits 2.0.72-(4-ethanoylpiperazin-1-yl)sulfonylbenzenecarbonitrile

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PDB entries

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PDB-5reu:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102395

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