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Information card for entry 4515829
Preview
| Coordinates | 4515829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H28 N4 O3 |
|---|---|
| Calculated formula | C28 H28 N4 O3 |
| SMILES | CN(C)C[C@H]1OCCn2c3ccccc3c(c2)C2=C(C(=O)NC2=O)c2c3ccccc3n(c2)CC1 |
| Title of publication | Synthesis and Characterization of the Selective, Reversible PKC<sub>β</sub> Inhibitor (9 S)-9-[(Dimethylamino)methyl]-6,7,10,11-tetrahydro-9 H,18 H-5,21:12,17-dimethenodibenzo[ e,k]pyrrolo[3,4- h][1,4,13]oxadiazacyclohexadecine-18,20(19 H)-dione, Ruboxistaurin (LY333531). |
| Authors of publication | Lewin, Anita H.; Brieaddy, Larry; Deschamps, Jeffrey R.; Imler, Gregory H.; Mascarella, S. Wayne; Reddy, P. Anantha; Carroll, F. Ivy |
| Journal of publication | ACS chemical neuroscience |
| Year of publication | 2019 |
| Journal volume | 10 |
| Journal issue | 1 |
| Pages of publication | 246 - 251 |
| a | 9.2036 ± 0.0002 Å |
| b | 22.0461 ± 0.0005 Å |
| c | 11.8589 ± 0.0003 Å |
| α | 90° |
| β | 90.067 ± 0.001° |
| γ | 90° |
| Cell volume | 2406.21 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1017 |
| Residual factor for significantly intense reflections | 0.0917 |
| Weighted residual factors for significantly intense reflections | 0.2143 |
| Weighted residual factors for all reflections included in the refinement | 0.2226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4515829.cif |
| 225929 | 2019-11-10 | cif/ Adding structures of 4515829 via cif-deposit CGI script. |
4515829.cif |
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Users of the data should acknowledge the original authors of the
structural data.