Crystallography Open Database

Information card for entry 1552491

Preview

Coordinates	1552491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 O5
Calculated formula	C14.003 H22.006 O5.001
SMILES	[C@@H]1([C@H]2[C@@H]([C@@H](C[C@H](CCO)C#C)O1)OC(C)(C)O2)OC
Title of publication	High-Affinity Alkynyl Bisubstrate Inhibitors of Nicotinamide <i>N</i>-Methyltransferase (NNMT).
Authors of publication	Policarpo, Rocco L.; Decultot, Ludovic; May, Elizabeth; Kuzmič, Petr; Carlson, Samuel; Huang, Danny; Chu, Vincent; Wright, Brandon A.; Dhakshinamoorthy, Saravanakumar; Kannt, Aimo; Rani, Shilpa; Dittakavi, Sreekanth; Panarese, Joseph D.; Gaudet, Rachelle; Shair, Matthew D.
Journal of publication	Journal of medicinal chemistry
Year of publication	2019
a	5.7488 ± 0.0001 Å
b	9.3963 ± 0.0002 Å
c	27.2172 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1470.2 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0402
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
219595 (current)	2019-10-28	cif/ Adding structures of 1552491 via cif-deposit CGI script.	1552491.cif