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- ChemComp-OQW: 2-(Cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: OQW
NameName: 2-(Cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide
Synonyms: 2-(cyclooctylamino)-3,5,6-tris(fluoranyl)benzenesulfonamide

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Chemical information

Composition
Formula: C14H19F3N2O2S / Number of atoms: 41 / Formula weight: 336.373 / Formal charge: 0
Others

6yh6

Type: non-polymer / PDB classification: HETAIN / Three letter code: OQW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YH6
History
Create componentMar 30, 2020
Modify synonymsMar 13, 2021
Initial releaseApr 7, 2021
External linksUniChem / ChemSpider / 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 3.385N[S](=O)(=O)c1c(F)c(F)cc(F)c1NC2CCCCCCC2
OpenEye OEToolkits 2.0.7c1c(c(c(c(c1F)F)S(=O)(=O)N)NC2CCCCCCC2)F

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)cc(F)c1NC2CCCCCCC2
OpenEye OEToolkits 2.0.7c1c(c(c(c(c1F)F)S(=O)(=O)N)NC2CCCCCCC2)F

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InChI

InChI 1.03InChI=1S/C14H19F3N2O2S/c15-10-8-11(16)13(14(12(10)17)22(18,20)21)19-9-6-4-2-1-3-5-7-9/h8-9,19H,1-7H2,(H2,18,20,21)

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InChIKey

InChI 1.03CRSVSKVDNXYYQV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yh6:
Crystal structure of chimeric carbonic anhydrase XII with 2-(Cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide

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