Information card for entry 7152251

Structure parameters

• Common name: Boc-Leu-Val-Val-Ac6c-Leu-Val-Val-OMe
• Chemical name: t-Butyloxycarbonyl-leucyl-valyl-valyl-(1-aminocyclohexan-1-oyl)-valyl- leucyl-valyl-valyl-methyl ester hemihydrate
• Formula: C50 H90 N8 O11.5
• Calculated formula: C50 H90 N8 O11.5
• SMILES: C(C)(C)(C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC.O
• Title of publication: Helix and hairpin nucleation in short peptides using centrally positioned conformationally constrained dipeptide segments.
• Authors of publication: Chandrappa, Siddappa; Aravinda, Subrayashastry; Raghothama, Srinivasarao; Sonti, Rajesh; Rai, Rajkishor; Harini, Veldore V.; Shamala, Narayanaswamy; Balaram, Padmanabhan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 2815 - 2823
• a: 10.516 ± 0.003 Å
• b: 27.593 ± 0.004 Å
• c: 21.05 ± 0.003 Å
• α: 90°
• β: 97.919 ± 0.003°
• γ: 90°
• Cell volume: 6050 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No