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Information card for entry 7246639
Preview
| Coordinates | 7246639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H15 Cl2 N5 O |
|---|---|
| Calculated formula | C19 H15 Cl2 N5 O |
| SMILES | Clc1cc(Nc2ncnc3c2cnn3c2ccc(Cl)cc2C)ccc1OC |
| Title of publication | Identification of ARUK2002821 as an isoform-selective PI5P4Kα inhibitor |
| Authors of publication | Willems, Henriëtte M. G.; Edwards, Simon; Boffey, Helen K.; Chawner, Stephen J.; Green, Christopher; Romero, Tamara; Winpenny, David; Skidmore, John; Clarke, Jonathan H.; Andrews, Stephen P. |
| Journal of publication | RSC Medicinal Chemistry |
| Year of publication | 2023 |
| a | 11.3629 ± 0.0003 Å |
| b | 7.1919 ± 0.0002 Å |
| c | 22.2901 ± 0.0006 Å |
| α | 90° |
| β | 101.206 ± 0.0012° |
| γ | 90° |
| Cell volume | 1786.84 ± 0.08 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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