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- ChemComp-L7D: 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopen... -

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Basic information

EntryDatabase: PDB chemical components / ID: L7D
NameName: 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol

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Chemical information

Composition
Formula: C20H17F7O3S / Number of atoms: 48 / Formula weight: 470.401 / Formal charge: 0
Others

6nx1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NX1
History
Create componentFeb 8, 2019
Initial releaseFeb 12, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c3c(ccc(S(C1(CCCC1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)(=O)=O)c3)F
CACTVS 3.385OC(c1ccc(cc1)C2(CCCC2)[S](=O)(=O)c3ccc(F)cc3)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1C2(CCCC2)S(=O)(=O)c3ccc(cc3)F)C(C(F)(F)F)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385OC(c1ccc(cc1)C2(CCCC2)[S](=O)(=O)c3ccc(F)cc3)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1C2(CCCC2)S(=O)(=O)c3ccc(cc3)F)C(C(F)(F)F)(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C20H17F7O3S/c21-15-7-9-16(10-8-15)31(29,30)17(11-1-2-12-17)13-3-5-14(6-4-13)18(28,19(22,23)24)20(25,26)27/h3-10,28H,1-2,11-12H2

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InChIKey

InChI 1.03BANKSZZTXXTYRE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
OpenEye OEToolkits 2.0.71,1,1,3,3,3-hexakis(fluoranyl)-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-ol

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PDB entries

Showing all 1 items

PDB-6nx1:
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL

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