Information card for entry 1529065

Structure parameters

• Formula: C40 H68 N8 O13
• Calculated formula: C39.275 H65.1 N8 O12.275
• SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@@H]2NC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)[C@H]3N(CCC3)C1=O)C(=O)N[C@@H](C)C(=O)NCCCC2)CC(C)C.OC.OC.OC.OC
• Title of publication: Bridged bicyclic peptides as potential drug scaffolds: synthesis, structure, protein binding and stability
• Authors of publication: Bartoloni, Marco; Jin, Xian; Marcaida, Maria José; Banha, João; Dibonaventura, Ivan; Bongoni, Swathi; Bartho, Kathrin; Gräbner, Olivia; Sefkow, Michael; Darbre, Tamis; Reymond, Jean-Louis
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5473
• a: 13.3658 ± 0.0002 Å
• b: 9.4864 ± 0.0001 Å
• c: 17.7634 ± 0.0002 Å
• α: 90°
• β: 104.204 ± 0.001°
• γ: 90°
• Cell volume: 2183.42 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No