Information card for entry 4114552

Structure parameters

• Chemical name: (3R)-1-amidomethyl-3-isobutyl-3-[(2S)-1-(tert-butoxycarbonyl)- pyrrolidin-2-yl-carbonylamino]azetidin-2-one
• Formula: C19 H32 N4 O5
• Calculated formula: C19 H32 N4 O5
• SMILES: O=C(N)CN1C(=O)[C@](NC(=O)[C@H]2N(CCC2)C(=O)OC(C)(C)C)(C1)CC(C)C
• Title of publication: Development of a New Family of Conformationally Restricted Peptides as Potent Nucleators of β-Turns. Design, Synthesis, Structure, and Biological Evaluation of a β-Lactam Peptide Analogue of Melanostatin
• Authors of publication: Claudio Palomo; Jesus M. Aizpurua; Ana Benito; José Ignacio Miranda; Raluca M. Fratila; Carlos Matute; Maria Domercq; Federico Gago; Sonsoles Martin-Santamaria; Anthony Linden
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 16243 - 16260
• a: 9.939 ± 0.002 Å
• b: 9.16 ± 0.002 Å
• c: 12.154 ± 0.002 Å
• α: 90°
• β: 103.05 ± 0.01°
• γ: 90°
• Cell volume: 1077.9 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.067
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.0392
• Goodness-of-fit parameter for all reflections: 1.538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.614
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No