Information card for entry 1552491

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 ų
• 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 Fobs: No