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Information card for entry 4517472
Preview
| Coordinates | 4517472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 9 |
|---|---|
| Chemical name | 9 |
| Formula | C16 H18 N2 O |
| Calculated formula | C16 H18 N2 O |
| SMILES | [C@@H]1(c2ccccc2c2cncn12)[C@@H]1[C@@H](CCCC1)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 | 10.7972 ± 0.0005 Å |
| b | 4.7321 ± 0.0001 Å |
| c | 13.9575 ± 0.0006 Å |
| α | 90° |
| β | 111.019 ± 0.005° |
| γ | 90° |
| Cell volume | 665.69 ± 0.05 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0289 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54184 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. |
4517472.cif |
| 249136 | 2020-03-07 | cif/ Adding structures of 4517472 via cif-deposit CGI script. |
4517472.cif |
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Users of the data should acknowledge the original authors of the
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