Information card for entry 1548412

Structure parameters

• Common name: SBP-20160126
• Formula: C23 H26 N6 O6 S
• Calculated formula: C23 H26 N6 O6 S
• SMILES: c1(cc(ccc1)S(=O)(=O)N1[C@@H]2CO[C@H]1c1c(ncnc1N(C)Cc1ccccc1)NC2)N(=O)=O.OC
• Title of publication: Diversity-oriented synthetic strategy for developing a chemical modulator of protein-protein interaction
• Authors of publication: Jonghoon Kim; Jinjoo Jung; Jaeyoung Koo; Wansang Cho; Won Seok Lee; Chanwoo Kim; Wonwoo Park; Seung Bum Park
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 13196
• a: 10.0193 ± 0.0005 Å
• b: 11.4723 ± 0.0006 Å
• c: 10.4263 ± 0.0005 Å
• α: 90°
• β: 92.079 ± 0.003°
• γ: 90°
• Cell volume: 1197.66 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.317
• Residual factor for significantly intense reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.2464
• Weighted residual factors for all reflections included in the refinement: 0.3164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No