Information card for entry 4105169

Structure parameters

• Common name: Boc-D-Pro-Aib-Leu-Aib-Val-OMe
• Chemical name: t-Butyloxycarbonyl-D-prolyl-alpha-aminoisobutyryl-leucyl -alpha-aminoisobutyryl-valyl-methyl ester
• Formula: C30 H53 N5 O8
• Calculated formula: C30 H53 N5 O8
• 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)CC(C)C)(C)C)CCC1
• Title of publication: Characterization of Water Wires inside Hydrophobic Tubular Peptide Structures
• Authors of publication: Upadhyayula S. Raghavender; Subrayashastry Aravinda; Narayanaswamy Shamala; Rajkishor Rai; Padmanabhan Balaram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15130 - 15132
• a: 24.3673 ± 0.0009 Å
• b: 24.3673 ± 0.0009 Å
• c: 10.6844 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5494.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.2226
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No