Crystallography Open Database

Information card for entry 1552490

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Structure parameters

Formula	C13 H18 O4
Calculated formula	C13 H18 O4
SMILES	O1C(O[C@H]2[C@@H]1[C@@H](O[C@@H]2[C@@H]1C[C@H]1C#C)OC)(C)C
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	5.7618 ± 0.0001 Å
b	19.4824 ± 0.0004 Å
c	11.8204 ± 0.0002 Å
α	90°
β	90.0232 ± 0.0011°
γ	90°
Cell volume	1326.88 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552490.cif
219594	2019-10-28	cif/ Adding structures of 1552490 via cif-deposit CGI script.	1552490.cif