Crystallography Open Database

Information card for entry 1557185

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Structure parameters

Formula	C25 H23 F4 N5 O5
Calculated formula	C25 H23 F4 N5 O5
SMILES	O=C(Nc1ccc2c(c1)CC[C@]12NC(=O)N(C1=O)CC(=O)N1Cc2c(OC[C@H]1C(F)(F)F)ccc(F)c2)NC
Title of publication	Discovery of Highly Potent, Selective, and Orally Efficacious p300/CBP Histone Acetyltransferases Inhibitors.
Authors of publication	Yang, Yaxi; Zhang, Rukang; Li, Zhaojun; Mei, Lianghe; Wan, Shili; Ding, Hong; Chen, Zhifeng; Xing, Jing; Feng, Huijin; Han, Jie; Jiang, Hualiang; Zheng, Mingyue; Luo, Cheng; Zhou, Bing
Journal of publication	Journal of medicinal chemistry
Year of publication	2020
a	10.1492 ± 0.0004 Å
b	10.1392 ± 0.0004 Å
c	25.2626 ± 0.0011 Å
α	96.515 ± 0.001°
β	96.515 ± 0.001°
γ	107.35°
Cell volume	2435.42 ± 0.17 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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.	1557185.cif
247353	2020-01-30	cif/ Adding structures of 1557185 via cif-deposit CGI script.	1557185.cif