Information card for entry 4510954

Structure parameters

• Common name: Wyeth WAY-260022-A-6 [L31097-45-A]
• Chemical name: 1-{(1<i>S</i>)-2-[(<i>cis</i>)-3,5-Dimethylpiperazin-l-yl]-1- [3-(trifluoromethoxy)phenyl]ethyl}cyclohexanol Dihydrochloride
• Formula: C21 H33 Cl2 F3 N2 O2
• Calculated formula: C21 H33 Cl2 F3 N2 O2
• SMILES: [C@@H](C[NH+]1C[C@H]([NH2+][C@H](C1)C)C)(c1cc(ccc1)OC(F)(F)F)C1(CCCCC1)O.[Cl-].[Cl-]
• Title of publication: Discovery of WAY-260022, a Potent and Selective Inhibitor of the Norepinephrine Transporter
• Authors of publication: Gavrin, Lori K.; Mahaney, Paige E.; Jenkins, Douglas; Nogle, Lisa M.; Mugford, Cheryl A.; Huselton, Christine; Leiter, Jennifer; Johnston, Grace H.; Bray, Jenifer A.; Burroughs, Kevin D.; Cosmi, Scott A.; Alfinito, Peter; Ho, Douglas M.; Deecher, Darlene C.; Trybulski, Eugene J.
• Journal of publication: ACS Medicinal Chemistry Letters
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 91
• a: 6.6012 ± 0.0001 Å
• b: 11.6826 ± 0.0003 Å
• c: 29.9592 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2310.43 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No