Information card for entry 2018781

Structure parameters

• Common name: telaprevir
• Chemical name: (1<i>S</i>,3a<i>R</i>,6a<i>S</i>)-2-((2<i>S</i>)-2-{[(2<i>S</i>)-2-Cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino}-3,3-dimethylbutanoyl)-<i>N</i>-[(3<i>S</i>)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1<i>H</i>-cyclopenta[<i>c</i>]pyrrole-1-carboxamide
• Formula: C36 H53 N7 O6
• Calculated formula: C36 H53 N7 O6
• SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1nccnc1
• Title of publication: Telaprevir: helical chains based on three-point hydrogen-bond connections
• Authors of publication: Gelbrich, Thomas; Kahlenberg, Volker; Langes, Christoph; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 179 - 182
• a: 10.4235 ± 0.0002 Å
• b: 19.1651 ± 0.0002 Å
• c: 37.2907 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7449.47 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes