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- ChemComp-R8N: 2,3,5,6-tetrakis(fluoranyl)-4-(2-hydroxyethylsulfanyl)-~{N}-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: R8N
NameName: 2,3,5,6-tetrakis(fluoranyl)-4-(2-hydroxyethylsulfanyl)-~{N}-methyl-benzenesulfonamide

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Chemical information

Composition
Formula: C9H9F4NO3S2 / Number of atoms: 28 / Formula weight: 319.296 / Formal charge: 0
Others

7aeq

Type: non-polymer / PDB classification: HETAIN / Three letter code: R8N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AEQ
History
Create componentSep 18, 2020
Initial releaseSep 1, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
OpenEye OEToolkits 2.0.7CNS(=O)(=O)c1c(c(c(c(c1F)F)SCCO)F)F

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SMILES CANONICAL

CACTVS 3.385CN[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
OpenEye OEToolkits 2.0.7CNS(=O)(=O)c1c(c(c(c(c1F)F)SCCO)F)F

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InChI

InChI 1.03InChI=1S/C9H9F4NO3S2/c1-14-19(16,17)9-6(12)4(10)8(18-3-2-15)5(11)7(9)13/h14-15H,2-3H2,1H3

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InChIKey

InChI 1.03IMCLJEGGCMDONQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7aeq:
Human carbonic anhydrase II in complex with 2,3,5,6-tetrafluoro-4-(2-hydroxyethylsulfanyl)-N-methyl-benzenesulfonamide

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