Information card for entry 7220026

Structure parameters

• Chemical name: (1S,2S,3S,4R)-2-((S)-2-acetamidopropanamido)-N-((S)-1-((1-(((S)-1-amino-1- oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)-3- (benzylthio)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Formula: C30 H42 N6 O6 S
• Calculated formula: C30 H42 N6 O6 S
• SMILES: S(Cc1ccccc1)[C@@H]1[C@@](NC(=O)[C@@H](NC(=O)C)C)(C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N)C)(C)C)C)[C@H]2C[C@@H]1C=C2
• Title of publication: Model peptides containing the 3-sulfanyl-norbornene amino acid, a conformationally constrained cysteine analogue effective inducer of 310-helix secondary structures
• Authors of publication: Clerici, Francesca; Ruffoni, Alessandro; Contini, Alessandro; Soave, Raffaella; Lo Presti, Leonardo; Esposto, Irene; nava, donatella; Pellegrino, Sara; Gelmi, Maria Luisa; maffucci, irene
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.829 ± 0.002 Å
• b: 9.0852 ± 0.0018 Å
• c: 31.098 ± 0.006 Å
• α: 90°
• β: 91.63 ± 0.03°
• γ: 90°
• Cell volume: 3340.7 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No