Information card for entry 4114461

Structure parameters

• Common name: Boc-Leu-Aib-Val-D-Ala-Leu-Aib-Val-D-Ala-D-Leu-Aib-OMe
• Chemical name: t-Butyloxycarbonyl-leucyl-(alpha-aminoisobutyryl)-valyl-D-alanyl-leucyl- (alpha-aminoisobutyryl)-valyl-D-alanyl-D-leucyl-(alpha-aminoisobutyryl) methyl ester trihydrate
• Formula: C52 H97 N10 O14.5
• Calculated formula: C52 H94 N10 O14.5
• SMILES: CC(C)(C)OC(=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)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)CC(C)C.O.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: 25.115 ± 0.004 Å
• b: 25.115 ± 0.004 Å
• c: 43.709 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27570 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.3442
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.2334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No