Information card for entry 7153380

Structure parameters

• Common name: t-Butyloxycarbonyl-leucyl-valyl-valyl-alpha-aminoisobutyryl-D- prolyl-leucyl-valyl-valyl-methyl ester dimethylformamide solvate
• Chemical name: t-Butyloxycarbonyl-leucyl-valyl-valyl-alpha-aminoisobutyryl- D-prolyl-leucyl-valyl-valyl-methyl ester dimethylformamide solvate
• Formula: C53 H98 N10 O13
• Calculated formula: C53 H98 N10 O13
• SMILES: C(C)(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)CC(C)C)CCC1)(C)C)C(C)C)C(C)C)CC(C)C.N(C)(C)C=O.N(C)(C)C=O
• Title of publication: Peptide hairpin nucleation with the obligatory Type I' beta-turn Aib-DPro segment.
• Authors of publication: Raghavender, Upadhyayula Surya; Aravinda, Subrayashastry; Rai, Rajkishor; Shamala, Narayanaswamy; Balaram, Padmanabhan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 3133 - 3135
• a: 11.062 ± 0.005 Å
• b: 18.764 ± 0.009 Å
• c: 16.643 ± 0.008 Å
• α: 90°
• β: 102.369 ± 0.008°
• γ: 90°
• Cell volume: 3374 ± 3 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: 0.29
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.2909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No