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Information card for entry 1547519
Preview
Coordinates | 1547519.cif |
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Original paper (by DOI) | HTML |
Formula | C38 H39 F2 N5 O3 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/1547519.html
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