Information card for entry 4101268

Structure parameters

• Common name: Piv-Pro-Pro-Aib-Leu-Aib-Phe-OMe
• Chemical name: Pivaloyl-prolyl-prolyl-alpha-aminoisobutyryl-leucyl-alpha-aminoisobutyryl- phenylalanyl-methyl ester
• Formula: C39 H60 N6 O8
• Calculated formula: C39 H60 N6 O8
• SMILES: CC(C)(C)C(=O)N1[C@H](C(=O)N2[C@H](C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)OC)Cc3ccccc3)(C)C)CC(C)C)(C)C)CCC2)CCC1
• Title of publication: Diproline templates as folding nuclei in designed peptides. Conformational analysis of synthetic peptide helices containing amino terminal Pro-Pro segments.
• Authors of publication: Rai, Rajkishor; Aravinda, Subrayashastry; Kanagarajadurai, Karuppiah; Raghothama, Srinivasarao; Shamala, Narayanaswamy; Balaram, Padmanabhan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 24
• Pages of publication: 7916 - 7928
• a: 13.9099 ± 0.0012 Å
• b: 19.766 ± 0.0016 Å
• c: 15.7615 ± 0.0013 Å
• α: 90°
• β: 98.033 ± 0.002°
• γ: 90°
• Cell volume: 4291 ± 0.6 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: 0.0733
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No