Crystallography Open Database

Information card for entry 1557184

Preview

Coordinates	1557184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N3 O5
Calculated formula	C13 H15 N3 O5
SMILES	O=C(Nc1ccc2[C@]3(OC(=O)NC3=O)CCc2c1)NC.O
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	8.4194 ± 0.0002 Å
b	8.5433 ± 0.0002 Å
c	19.1641 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1378.46 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0626
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
247352 (current)	2020-01-30	cif/ Adding structures of 1557184 via cif-deposit CGI script.	1557184.cif