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Information card for entry 4517469
Preview
| Coordinates | 4517469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ent-13 |
|---|---|
| Chemical name | ent-13 |
| Formula | C15 H16 N2 O2 |
| Calculated formula | C15 H16 N2 O2 |
| SMILES | [C@H]1(c2ccccc2c2cncn12)[C@@H]1[C@H](COCC1)O |
| Title of publication | Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors |
| Authors of publication | Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin |
| Journal of publication | ACS Medicinal Chemistry Letters |
| Year of publication | 2020 |
| a | 5.7224 ± 0.0003 Å |
| b | 9.4414 ± 0.0005 Å |
| c | 23.8273 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1287.33 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0306 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| 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. |
4517469.cif |
| 249133 | 2020-03-07 | cif/ Adding structures of 4517469 via cif-deposit CGI script. |
4517469.cif |
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Users of the data should acknowledge the original authors of the
structural data.