Crystallography Open Database

Information card for entry 1552489

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Structure parameters

Formula	C26 H30 F3 N7 O9
Calculated formula	C26 H30 F3 N7 O9
SMILES	c12c(ncn1[C@H]1[C@@H]([C@@H]([C@H](O1)C[C@H](CC[C@@H](C(=O)O)[NH3+])C#Cc1cc(C(=O)N)ccc1)O)O)c(N)ncn2.C(C(=O)[O-])(F)(F)F.O
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	5.0591 ± 0.0001 Å
b	10.9615 ± 0.0002 Å
c	13.2 ± 0.0003 Å
α	103.037 ± 0.0011°
β	90.846 ± 0.0009°
γ	90.3108 ± 0.001°
Cell volume	713.03 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
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.	1552489.cif
219593	2019-10-28	cif/ Adding structures of 1552489 via cif-deposit CGI script.	1552489.cif