Crystallography Open Database

Information card for entry 1552566

Preview

Coordinates	1552566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Cl F3 N5 S
Calculated formula	C17 H17 Cl F3 N5 S
SMILES	Clc1cc(C(F)(F)F)cnc1N1CCC(NC(=S)Nc2cnccc2)CC1
Title of publication	Discovery and Optimization of Selective and in Vivo Active Inhibitors of the Lysophosphatidylserine Lipase α/β-Hydrolase Domain-Containing 12 (ABHD12).
Authors of publication	Ogasawara, Daisuke; Ichu, Taka-Aki; Jing, Hui; Hulce, Jonathan J.; Reed, Alex; Ulanovskaya, Olesya A.; Cravatt, Benjamin F.
Journal of publication	Journal of medicinal chemistry
Year of publication	2019
Journal volume	62
Journal issue	3
Pages of publication	1643 - 1656
a	6.853 ± 0.0003 Å
b	9.4417 ± 0.0004 Å
c	14.5253 ± 0.0007 Å
α	95.002 ± 0.001°
β	90.639 ± 0.002°
γ	104.895 ± 0.001°
Cell volume	904.26 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222076 (current)	2019-11-04	cif/ Adding structures of 1552566 via cif-deposit CGI script.	1552566.cif