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- ChemComp-T71: 1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: T71
NameName: 1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

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Chemical information

Composition
Formula: C14H20N2O3S / Number of atoms: 40 / Formula weight: 296.385 / Formal charge: 0
Others

5rfi

Type: non-polymer / PDB classification: HETAIN / Three letter code: T71 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RFI
History
Create componentMar 16, 2020
Initial releaseMar 25, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01N2(CCN(S(c1c(ccc(c1)C)C)(=O)=O)CC2)C(C)=O
CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc(C)ccc2C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)S(=O)(=O)N2CCN(CC2)C(=O)C)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc(C)ccc2C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)S(=O)(=O)N2CCN(CC2)C(=O)C)C

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InChI

InChI 1.03InChI=1S/C14H20N2O3S/c1-11-4-5-12(2)14(10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3

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InChIKey

InChI 1.03ISTPGRLEOGSGGV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.71-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-5rfi:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102353

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