Information card for entry 4114462

Structure parameters

• Common name: Boc-Leu-Aib-Val-Aib-Leu-Aib-Val-D-Ala-D-Leu-Aib-OMe
• Chemical name: t-Butyloxycarbonyl-leucyl-(alpha-aminoisobutyryl)-valyl-(alpha-aminoisobutyryl) -leucyl-(alpha-aminoisobutyryl)-valyl-D-alanyl-D-leucyl-(alpha-aminoisobutyryl) methyl ester monohydrate
• Formula: C53 H98 N10 O14
• Calculated formula: C53 H96 N10 O14
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)OC)(C)C)CC(C)C)C)C(C)C)(C)C)CC(C)C)(C)C)C(C)C)(C)C)CC(C)C.O
• Title of publication: Probing the Role of the C-H...O Hydrogen Bond Stabilized Polypeptide Chain Reversal at the C-terminus of Designed Peptide Helices. Structural Characterization of Three Decapeptides
• Authors of publication: Subrayashastry Aravinda; Narayanaswamy Shamala; Abhishek Bandyopadhyay; Padmanabhan Balaram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15065 - 15075
• a: 20.185 ± 0.006 Å
• b: 30.163 ± 0.008 Å
• c: 25.969 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15811 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.2156
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No