Information card for entry 7159418

Structure parameters

• Chemical name: 1-[2-deoxy-3,5-bis-O-(4-methylbenzoyl)-β-D-erythro-pentofuranosyl]-(R)-5-benzyloxyazepan-2-one
• Formula: C34 H34 N O7
• Calculated formula: C34 H34 N O7
• SMILES: O(C(=O)c1ccc(cc1)C)C[C@H]1O[C@@H](N2CC[C@H](OCc3ccccc3)CCC2=O)C[C@@H]1OC(=O)c1ccc(cc1)C
• Title of publication: Seven-membered ring nucleobases as inhibitors of human cytidine deaminase and APOBEC3A.
• Authors of publication: Kurup, Harikrishnan M.; Kvach, Maksim V.; Harjes, Stefan; Jameson, Geoffrey B.; Harjes, Elena; Filichev, Vyacheslav V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5117 - 5128
• a: 19.2 ± 0.002 Å
• b: 5.3821 ± 0.0005 Å
• c: 32.153 ± 0.004 Å
• α: 90°
• β: 98.636 ± 0.009°
• γ: 90°
• Cell volume: 3284.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1303
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No