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- ChemComp-WQB: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: WQB
NameName: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide

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Chemical information

Composition
Formula: C21H23F6NO3S / Number of atoms: 55 / Formula weight: 483.468 / Formal charge: 0
Others

8eqz

Type: non-polymer / PDB classification: HETAIN / Three letter code: WQB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EQZ
History
Create componentOct 12, 2022
Initial releaseMar 15, 2023
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

ACDLabs 12.01O=S(=O)(N(CCCCCC)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
CACTVS 3.385CCCCCCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7CCCCCCN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385CCCCCCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7CCCCCCN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2

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InChI

InChI 1.06InChI=1S/C21H23F6NO3S/c1-2-3-4-8-15-28(32(30,31)18-9-6-5-7-10-18)17-13-11-16(12-14-17)19(29,20(22,23)24)21(25,26)27/h5-7,9-14,29H,2-4,8,15H2,1H3

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InChIKey

InChI 1.06SASBEAQTFLSSHQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide
OpenEye OEToolkits 2.0.7~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}-hexyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-8eqz:
Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-C6

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