Information card for entry 4114460

Structure parameters

• Common name: Boc-Leu-Aib-Val-Gly-Leu-Aib-Val-D-Ala-D-Leu-Aib-OMe
• Chemical name: t-Butyloxycarbonyl-leucyl-(alpha-aminoisobutyryl)-valyl-glycyl-leucyl- (alpha-aminoisobutyryl)-valyl-D-alanyl-D-leucyl-(alpha-aminoisobutyryl) methyl ester monohydrate
• Formula: C51 H94 N10 O14
• Calculated formula: C51 H92 N10 O14
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)NCC(=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)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: 13.818 ± 0.002 Å
• b: 21.595 ± 0.009 Å
• c: 21.928 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6543 ± 4 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: 0.1853
• Residual factor for significantly intense reflections: 0.1059
• Weighted residual factors for significantly intense reflections: 0.2367
• Weighted residual factors for all reflections included in the refinement: 0.3042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No