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Information card for entry 1502658
Preview
| Coordinates | 1502658.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H23 Cl3 N4 O2 |
|---|---|
| Calculated formula | C27 H23 Cl3 N4 O2 |
| SMILES | Clc1c(c2nc3OC(C[C@@H](NC(=O)c4n[nH]c(C)c4)c3cc2c2ccc(Cl)cc2)(C)C)ccc(Cl)c1 |
| Title of publication | Discovery of N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide (MK-5596) as a novel cannabinoid-1 receptor (CB1R) inverse agonist for the treatment of obesity. |
| Authors of publication | Yan, Lin; Huo, Pei; Debenham, John S.; Madsen-Duggan, Christina B; Lao, Julie; Chen, Richard Z.; Xiao, Jing Chen; Shen, Chun-Pyn; Stribling, D. Sloan; Shearman, Lauren P.; Strack, Alison M.; Tsou, Nancy; Ball, Richard G.; Wang, Junying; Tong, Xinchun; Bateman, Thomas J.; Reddy, Vijay B. G.; Fong, Tung M.; Hale, Jeffrey J. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2010 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 4028 - 4037 |
| a | 11.1695 ± 0.0008 Å |
| b | 11.2252 ± 0.0008 Å |
| c | 20.0044 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2508.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502658.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502658.cif |
| 36611 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502658 via cif-deposit CGI script. |
1502658.cif |
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