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Information card for entry 1553256
Preview
| Coordinates | 1553256.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H20 F N5 O2 |
|---|---|
| Calculated formula | C26 H20 F N5 O2 |
| SMILES | Fc1ccc2nccc(c2c1)c1nc(nc2[nH]c3c(c12)cc(OC)c(c3)c1c(noc1C)C)C |
| Title of publication | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor. |
| Authors of publication | Zhao, Yujun; Zhou, Bing; Bai, Longchuan; Liu, Liu; Yang, Chao-Yie; Meagher, Jennifer L.; Stuckey, Jeanne A.; McEachern, Donna; Przybranowski, Sally; Wang, Mi; Ran, Xu; Aguilar, Angelo; Hu, Yang; Kampf, Jeff W.; Li, Xiaoqin; Zhao, Ting; Li, Siwei; Wen, Bo; Sun, Duxin; Wang, Shaomeng |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2018 |
| Journal volume | 61 |
| Journal issue | 14 |
| Pages of publication | 6110 - 6120 |
| a | 7.7758 ± 0.0003 Å |
| b | 10.3458 ± 0.0002 Å |
| c | 14.6505 ± 0.0004 Å |
| α | 71.053 ± 0.002° |
| β | 75.006 ± 0.003° |
| γ | 80.624 ± 0.002° |
| Cell volume | 1072.75 ± 0.06 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553256.cif |
| 234015 | 2019-11-23 | cif/ Adding structures of 1553256 via cif-deposit CGI script. |
1553256.cif |
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Users of the data should acknowledge the original authors of the
structural data.