Information card for entry 1529064

Structure parameters

• Formula: C37 H56 N8 O9
• Calculated formula: C37 H54 N8 O9
• SMILES: c1ccc(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)N1C)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CC2.O
• 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: 9.2715 ± 0.0004 Å
• b: 36.7577 ± 0.0015 Å
• c: 11.3129 ± 0.0005 Å
• α: 90°
• β: 90.098 ± 0.004°
• γ: 90°
• Cell volume: 3855.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2072
• Residual factor for significantly intense reflections: 0.157
• Weighted residual factors for significantly intense reflections: 0.3787
• Weighted residual factors for all reflections included in the refinement: 0.411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No