Information card for entry 1529067

Structure parameters

• Formula: C39 H64 N8 O12
• Calculated formula: C39 H64 N8 O12
• SMILES: c1cc(ccc1C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]2CCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](CCCCNC(=O)[C@@H](C)NC2=O)C(=O)N1)CC(C)C)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: 17.7309 ± 0.0007 Å
• b: 9.6245 ± 0.0003 Å
• c: 26.236 ± 0.001 Å
• α: 90°
• β: 107.755 ± 0.004°
• γ: 90°
• Cell volume: 4263.9 ± 0.3 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: 0.1477
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.2165
• Weighted residual factors for all reflections included in the refinement: 0.253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No