Information card for entry 4104251

Structure parameters

• Common name: Boc-Leu-Phe-Val-Aib-Gpn-Leu-Phe-Val-OMe
• Formula: C63 H100 N8 O12
• Calculated formula: C63 H100 N8 O12
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)NCC1(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)Cc2ccccc2)CC(C)C)CCCCC1)(C)C)C(C)C)Cc1ccccc1)CC(C)C.O1CCCC1
• Title of publication: Expanding the Peptide β-Turn in αγ Hybrid Sequences: 12 Atom Hydrogen Bonded Helical and Hairpin Turns
• Authors of publication: Sunanda Chatterjee; Prema G. Vasudev; Srinivasarao Raghothama; Chandrasekharan Ramakrishnan; Narayanaswamy Shamala; Padmanabhan Balaram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5956 - 5965
• a: 9.558 ± 0.0011 Å
• b: 26.278 ± 0.003 Å
• c: 27.434 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6890.5 ± 1.3 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: 0.145
• Residual factor for significantly intense reflections: 0.1235
• Weighted residual factors for significantly intense reflections: 0.2948
• Weighted residual factors for all reflections included in the refinement: 0.3128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No