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Information card for entry 1552566
Preview
| Coordinates | 1552566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H17 Cl F3 N5 S |
|---|---|
| Calculated formula | C17 H17 Cl F3 N5 S |
| SMILES | Clc1cc(C(F)(F)F)cnc1N1CCC(NC(=S)Nc2cnccc2)CC1 |
| Title of publication | Discovery and Optimization of Selective and in Vivo Active Inhibitors of the Lysophosphatidylserine Lipase α/β-Hydrolase Domain-Containing 12 (ABHD12). |
| Authors of publication | Ogasawara, Daisuke; Ichu, Taka-Aki; Jing, Hui; Hulce, Jonathan J.; Reed, Alex; Ulanovskaya, Olesya A.; Cravatt, Benjamin F. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2019 |
| Journal volume | 62 |
| Journal issue | 3 |
| Pages of publication | 1643 - 1656 |
| a | 6.853 ± 0.0003 Å |
| b | 9.4417 ± 0.0004 Å |
| c | 14.5253 ± 0.0007 Å |
| α | 95.002 ± 0.001° |
| β | 90.639 ± 0.002° |
| γ | 104.895 ± 0.001° |
| Cell volume | 904.26 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552566.cif |
| 222076 | 2019-11-04 | cif/ Adding structures of 1552566 via cif-deposit CGI script. |
1552566.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.