Crystallography Open Database

Information card for entry 1558935

Preview

Coordinates	1558935.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-Benzyl-N5-cyclopropyl-N3-methyl-2-oxo-1,2-dihydropyridine-3,5-dicarboxamide
Formula	C18 H19 N3 O3
Calculated formula	C18 H19 N3 O3
SMILES	n1(c(=O)c(cc(c1)C(=O)NC1CC1)C(=O)NC)Cc1ccccc1
Title of publication	The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
Authors of publication	Seal, Jonathan T.; Atkinson, Stephen J.; Aylott, Helen; Bamborough, Paul; Chung, Chun-Wa; Copley, Royston C. B.; Gordon, Laurie; Grandi, Paola; Gray, James R. J.; Harrison, Lee A.; Hayhow, Thomas G.; Lindon, Matthew; Messenger, Cassie; Michon, Anne-Marie; Mitchell, Darren; Preston, Alex; Prinjha, Rab K.; Rioja, Inmaculada; Taylor, Simon; Wall, Ian D.; Watson, Robert J.; Woolven, James M.; Demont, Emmanuel H.
Journal of publication	Journal of medicinal chemistry
Year of publication	2020
a	13.4672 ± 0.0004 Å
b	5.79643 ± 0.00015 Å
c	20.7574 ± 0.0006 Å
α	90°
β	97.299 ± 0.003°
γ	90°
Cell volume	1607.23 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
255764 (current)	2020-09-01	cif/ Adding structures of 1558935 via cif-deposit CGI script.	1558935.cif