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- ChemComp-3OQ: 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3OQ
NameName: 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile

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Chemical information

Composition
Formula: C18H15F4NO3S / Number of atoms: 42 / Formula weight: 401.375 / Formal charge: 0
Others

3oq1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3OQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OQ1
History
Create componentOct 27, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify aromatic flagNov 29, 2012
Modify descriptorNov 29, 2012
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)(c1ccc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF
CACTVS 3.370C[C](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.370C[C@](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
OpenEye OEToolkits 1.7.6C[C@](c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1

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InChIKey

InChI 1.03HRHAWLGWRWLWQL-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
OpenEye OEToolkits 1.7.63-(2-fluoranylethyl)-4-[4-[(2S)-1,1,1-tris(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]sulfonyl-benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-3oq1:
Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Diarylsulfone Inhibitor

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