Information card for entry 7249173

Structure parameters

• Chemical name: (2S,3R,4R,5R)-5-(4-amino-5-(pyrimidin-5-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis((tert-butyldimethylsilyl)oxy)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)tetrahydrofuran-2-carboxamide
• Formula: C41 H53 N9 O5 Si2
• Calculated formula: C41 H53 N9 O5 Si2
• Title of publication: Discovery of highly potent SARS-CoV-2 nsp14 methyltransferase inhibitors based on adenosine 5′-carboxamides
• Authors of publication: Kocek, Hugo; Chalupská, Dominika; Dejmek, Milan; Dvořáková, Alexandra; Zgarbová, Michala; Šála, Michal; Chalupský, Karel; Krafčíková, Petra; Otava, Tomáš; Drexler, Matus; Procházková, Eliška; Klepetářová, Blanka; Štefek, Milan; Kozic, Ján; Mertlíková-Kaiserová, Helena; Boura, Evzen; Weber, Jan; Nencka, Radim
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2024
• a: 13.579 ± 0.0004 Å
• b: 11.3344 ± 0.0003 Å
• c: 14.3892 ± 0.0004 Å
• α: 90°
• β: 99.352 ± 0.0009°
• γ: 90°
• Cell volume: 2185.2 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for all reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections included in the refinement: 0.0323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No