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Information card for entry 4510954
Preview
| Coordinates | 4510954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179656 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09. |
4510954.cif |
| 114445 | 2014-05-24 | cif/ Adding structures of 4510954 via cif-deposit CGI script. |
4510954.cif |
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