Crystallography Open Database

Information card for entry 4513914

Preview

Coordinates	4513914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N3 O2 S2
Calculated formula	C11 H13 N3 O2 S2
SMILES	s1c(nc2c1cc(S(=O)(=O)N1CCCC1)cc2)N
Title of publication	High-Throughput Screening and Hit Validation of Extracellular-Related Kinase 5 (ERK5) Inhibitors.
Authors of publication	Myers, Stephanie M.; Bawn, Ruth H.; Bisset, Louise C.; Blackburn, Timothy J.; Cottyn, Betty; Molyneux, Lauren; Wong, Ai-Ching; Cano, Celine; Clegg, William; Harrington, Ross W.; Leung, Hing; Rigoreau, Laurent; Vidot, Sandrine; Golding, Bernard T.; Griffin, Roger J.; Hammonds, Tim; Newell, David R.; Hardcastle, Ian R.
Journal of publication	ACS combinatorial science
Year of publication	2016
a	6.3088 ± 0.0011 Å
b	9.4321 ± 0.0016 Å
c	11.166 ± 0.002 Å
α	92.623 ± 0.002°
β	106.331 ± 0.002°
γ	105.543 ± 0.002°
Cell volume	609.02 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0374
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.6946 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184585 (current)	2016-07-22	cif/ Adding structures of 4513913, 4513914, 4513915 via cif-deposit CGI script.	4513914.cif