Information card for entry 7151262

Structure parameters

• Common name: ((1S)-1-(N'-(4-Bromo-benzyl)-N'-((2S)-2-((1S)-2,2-dimethyl-1- methylcarbamoyl-propylcarbamoyl)-2-hydroxy-3-phenyl-propyl) - hydrazinocarbonyl)-2,2-dimethyl-propyl)-carbamic acid methyl ester ethanol solvate
• Formula: C34 H52 Br N5 O7
• Calculated formula: C34 H52 Br N5 O7
• SMILES: CNC(=O)[C@@H](NC(=O)[C@](CN(NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(cc1)Br)(O)Cc1ccccc1)C(C)(C)C.OCC
• Title of publication: Variations of the P2 group in HIV-1 protease inhibitors containing a tertiary alcohol in the transition-state mimicking scaffold.
• Authors of publication: Ekegren, Jenny K.; Gising, Johan; Wallberg, Hans; Larhed, Mats; Samuelsson, Bertil; Hallberg, Anders
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 16
• Pages of publication: 3040 - 3043
• a: 10.634 ± 0.0003 Å
• b: 12.144 ± 0.0004 Å
• c: 15.956 ± 0.0008 Å
• α: 90°
• β: 108.102 ± 0.0014°
• γ: 90°
• Cell volume: 1958.56 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1755
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No