Information card for entry 1552489

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 ų
• 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 Fobs: No