Information card for entry 1529068

Structure parameters

• Formula: C39 H64 N8 O12
• Calculated formula: C39 H64 N8 O12
• SMILES: c1(ccc(cc1)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]2C(=O)N[C@H](C)C(=O)NCCCC[C@H](C(=O)N1)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CC2)O.CO.CO.CO
• 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: 9.769 ± 0.005 Å
• b: 13.318 ± 0.005 Å
• c: 17.543 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.191 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2222.2 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No