Information card for entry 4116830

Structure parameters

• Common name: p-bromophenethylene salt of 2-(3-biphenyl)-4-methyl-valeric acid
• Formula: C26 H30 Br N O2
• Calculated formula: C26 H30 Br N O2
• SMILES: Brc1ccc([C@@H]([NH3+])C)cc1.O=C([O-])[C@@H](c1cc(ccc1)c1ccccc1)CC(C)C
• Title of publication: Use of X-ray Co-crystal Structures and Molecular Modeling To Design Potent and Selective Non-peptide Inhibitors of Cathepsin K
• Authors of publication: Renee L. DesJarlais; Dennis S. Yamashita; Hye-Ja Oh; Irene N. Uzinskas; Karl F. Erhard; Andrew C. Allen; R. Curtis Haltiwanger; Baoguang Zhao; Ward W. Smith; Sherin S. Abdel-Meguid; Karla D'Alessio; Cheryl A. Janson; Michael S. McQueney; Thaddeus A. Tomaszek; Mark A. Levy; Daniel F. Veber
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 9114 - 9115
• a: 14.337 ± 0.007 Å
• b: 6.477 ± 0.003 Å
• c: 14.386 ± 0.006 Å
• α: 90°
• β: 113.41 ± 0.07°
• γ: 90°
• Cell volume: 1225.9 ± 1.2 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: 0.0799
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections: 0.1606
• Weighted residual factors for significantly intense reflections: 0.1436
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for significantly intense reflections: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No