Information card for entry 1547519

Structure parameters

• Formula: C38 H39 F2 N5 O3
• Calculated formula: C38 H39 F2 N5 O3
• SMILES: O=C1N([C@H](Nc2ccccc12)c1c(F)cccc1)CCN1CCC(N2C(=O)c3ccccc3N[C@H]2c2c(F)cccc2)CC1.CC(=O)C
• Title of publication: Structural Biology-Inspired Discovery of Novel KRAS-PDEδ Inhibitors.
• Authors of publication: Jiang, Yan; Zhuang, Chunlin; Chen, Long; Lu, Junjie; Dong, Guoqiang; Miao, Zhenyuan; Zhang, Wannian; Li, Jian; Sheng, Chunquan
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2017
• Journal volume: 60
• Journal issue: 22
• Pages of publication: 9400 - 9406
• a: 12.1734 ± 0.0005 Å
• b: 11.7178 ± 0.0004 Å
• c: 15.5279 ± 0.0006 Å
• α: 90°
• β: 110.903 ± 0.002°
• γ: 90°
• Cell volume: 2069.21 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0962
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2507
• Weighted residual factors for all reflections included in the refinement: 0.2672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No