Information card for entry 1553256

Structure parameters

• 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 ų
• 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