Information card for entry 4101815

Structure parameters

• Common name: Boc-Pro-Aib-D-Val-Aib-D-Val-OMe
• Chemical name: t-Butyloxycarbonyl-prolyl-alpha-aminoisobutyryl-D-valyl -alpha-aminoisobutyryl-D-valyl-methyl ester
• Formula: C29 H51 N5 O10
• Calculated formula: C29 H51 N5 O10
• SMILES: C(C)(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)(C)C)CCC1.O.O
• 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: 20.728 ± 0.004 Å
• b: 9.1079 ± 0.0015 Å
• c: 19.573 ± 0.003 Å
• α: 90°
• β: 94.207 ± 0.003°
• γ: 90°
• Cell volume: 3685.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No