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- ChemComp-FKQ: 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: FKQ
NameName: 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide

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Chemical information

Composition
Formula: C18H20N2O4S / Number of atoms: 45 / Formula weight: 360.427 / Formal charge: 0
Others

6h37

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FKQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H37
History
Create componentJul 18, 2018
Initial releaseDec 19, 2018
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)c1ccc(cc1)C(=O)N2CCC(O)(CC2)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2(CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N)O

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(O)(CC2)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2(CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N)O

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InChI

InChI 1.03InChI=1S/C18H20N2O4S/c19-25(23,24)16-8-6-14(7-9-16)17(21)20-12-10-18(22,11-13-20)15-4-2-1-3-5-15/h1-9,22H,10-13H2,(H2,19,23,24)

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InChIKey

InChI 1.03XEMCUUOBNNOBLG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide

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PDB entries

Showing all 2 items

PDB-6h33:
The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide.

PDB-6h37:
The crystal structure of human carbonic anhydrase VII in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide

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