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- ChemComp-T1Y: 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: T1Y
NameName: 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

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Chemical information

Composition
Formula: C12H15FN2O3S / Number of atoms: 34 / Formula weight: 286.323 / Formal charge: 0
Others

5rek

Type: non-polymer / PDB classification: HETAIN / Three letter code: T1Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5REK
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 12.01N2(CCN(S(c1cccc(c1)F)(=O)=O)CC2)C(=O)C
CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2cccc(F)c2
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(c2)F

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2cccc(F)c2
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(c2)F

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InChI

InChI 1.03InChI=1S/C12H15FN2O3S/c1-10(16)14-5-7-15(8-6-14)19(17,18)12-4-2-3-11(13)9-12/h2-4,9H,5-8H2,1H3

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InChIKey

InChI 1.03XHJTYTNVOUGFFA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.71-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

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PDB entries

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PDB-5rek:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102327

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