Crystallography Open Database

Information card for entry 1553256

Preview

Coordinates	1553256.cif
Original paper (by DOI)	HTML

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 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 F_obs	No

Version history

Revision	Date	Message	Files
234015 (current)	2019-11-23	cif/ Adding structures of 1553256 via cif-deposit CGI script.	1553256.cif