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- ChemComp-17R: (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 17R
NameName: (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine
Synonyms: (R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine

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Chemical information

Composition
Formula: C20H19F4N5O2S / Number of atoms: 51 / Formula weight: 469.456 / Formal charge: 0
Others

3hfg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 17R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HFG
History
Create componentMay 15, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04FC(F)(F)c1cc(F)ccc1N2CC(N(CC2)S(=O)(=O)c4cccc(n3ncnc3)c4)C
CACTVS 3.341C[CH]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(F)(F)F
OpenEye OEToolkits 1.5.0CC1CN(CCN1S(=O)(=O)c2cccc(c2)n3cncn3)c4ccc(cc4C(F)(F)F)F

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(F)(F)F
OpenEye OEToolkits 1.5.0C[C@@H]1C[N@](CC[N@@]1S(=O)(=O)c2cccc(c2)n3cncn3)c4ccc(cc4C(F)(F)F)F

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InChI

InChI 1.03InChI=1S/C20H19F4N5O2S/c1-14-11-27(19-6-5-15(21)9-18(19)20(22,23)24)7-8-29(14)32(30,31)17-4-2-3-16(10-17)28-13-25-12-26-28/h2-6,9-10,12-14H,7-8,11H2,1H3/t14-/m1/s1

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InChIKey

InChI 1.03ALJLAOVBUJZEDK-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine
OpenEye OEToolkits 1.5.0(1S,2R,4S)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,2,4-triazol-1-yl)phenyl]sulfonyl-piperazine

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PDB entries

Showing all 1 items

PDB-3hfg:
Crystal Structure of Human 11-beta-hydroxysteroid-dehydrogenase Bound to an Sulfonyl-piperazine Inhibitor

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