Information card for entry 4101811

Structure parameters

• Common name: Boc-Pro-Aib-D-Ala-Aib-D-Val-OMe
• Chemical name: t-Butyloxycarbonyl-prolyl-alpha-aminoisobutyryl -D-alanyl-alpha-aminoisobutyryl-D-valyl-methyl ester
• Formula: C27 H47 N5 O8
• Calculated formula: C27 H47 N5 O8
• SMILES: CC(C)(C)OC(=O)N1[C@H](C(=O)NC(C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)OC)C(C)C)(C)C)C)(C)C)CCC1
• Title of publication: Hydrophobic Peptide Channels and Encapsulated Water Wires
• Authors of publication: Upadhyayula S. Raghavender; Kantharaju; Subrayashastry Aravinda; Narayanaswamy Shamala; Padmanabhan Balaram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 1075 - 1086
• a: 12.2528 ± 0.0012 Å
• b: 15.7498 ± 0.0016 Å
• c: 16.6866 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3220.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No