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- ChemComp-US7: 1-[4-(methylsulfonyl)phenyl]piperazine -

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Basic information

EntryDatabase: PDB chemical components / ID: US7
NameName: 1-[4-(methylsulfonyl)phenyl]piperazine

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Chemical information

Composition
Formula: C11H16N2O2S / Number of atoms: 32 / Formula weight: 240.322 / Formal charge: 0
Others

5rhd

Type: non-polymer / PDB classification: HETAIN / Three letter code: US7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RHD
History
Create componentMay 28, 2020
Initial releaseJun 10, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / 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 12.01N2CCN(c1ccc(S(=O)(C)=O)cc1)CC2
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)N2CCNCC2
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(cc1)N2CCNCC2

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)N2CCNCC2
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(cc1)N2CCNCC2

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InChI

InChI 1.03InChI=1S/C11H16N2O2S/c1-16(14,15)11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3

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InChIKey

InChI 1.03KNQFDOLIXOOIGX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(methylsulfonyl)phenyl]piperazine
OpenEye OEToolkits 2.0.71-(4-methylsulfonylphenyl)piperazine

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PDB entries

Showing all 3 items

PDB-5rhd:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193)

PDB-7gq6:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z425338146

PDB-7h1p:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z425338146

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