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- ChemComp-RZ7: 4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: RZ7
NameName: 4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide

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Chemical information

Composition
Formula: C13H9F11N2O3S / Number of atoms: 39 / Formula weight: 482.27 / Formal charge: 0
Others

3rz7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RZ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RZ7
History
Create componentMay 17, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
CACTVS 3.370N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 1.7.2c1cc(ccc1C(=O)NCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 1.7.2c1cc(ccc1C(=O)NCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C13H9F11N2O3S/c14-9(15,10(16,17)11(18,19)12(20,21)13(22,23)24)5-26-8(27)6-1-3-7(4-2-6)30(25,28)29/h1-4H,5H2,(H,26,27)(H2,25,28,29)

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InChIKey

InChI 1.03UNQYCDLUSWEEGH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide
OpenEye OEToolkits 1.7.24-sulfamoyl-N-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexyl]benzamide

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PDB entries

Showing all 1 items

PDB-3rz7:
Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase

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