Information card for entry 7244893

Structure parameters

• Chemical name: SAV-18
• Formula: C17 H14 Br F2 N3 O3 S
• Calculated formula: C17 H14 Br F2 N3 O3 S
• SMILES: Brc1cc2c(c[nH]c2nc1)C(=O)c1c(F)c(NS(=O)(=O)CCC)ccc1F
• Title of publication: Encoding BRAF Inhibitor Functions in Protein Degraders
• Authors of publication: Miller, Daniel; Voell, Sabine Anna; Sosič, Izidor; Proj, Matic; Rossanese, Olivia; Schnakenburg, Gregor; Gütschow, Michael; Collins, Ian; Steinebach, Christian
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2022
• a: 6.4327 ± 0.0004 Å
• b: 7.6898 ± 0.0006 Å
• c: 18.8782 ± 0.0014 Å
• α: 90.654 ± 0.004°
• β: 91.728 ± 0.004°
• γ: 103.495 ± 0.004°
• Cell volume: 907.47 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No