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Information card for entry 7113303
Preview
| Coordinates | 7113303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 Cl N2 O2 |
|---|---|
| Calculated formula | C19 H17 Cl N2 O2 |
| SMILES | c1(c(ccc2c1ncnc2[C@H]1CCc2c1cc(cc2)Cl)OC)OC |
| Title of publication | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 |
| Authors of publication | Humphrey, John M.; Yang, Eddie; Ende, Christopher W. am; Arnold, Eric P.; Head, Jenna L.; Jenkinson, Stephen; Lebel, Lorraine A.; Liras, Spiros; Pandit, Jayvardhan; Samas, Brian; Vajdos, Felix; Simons, Samuel P.; Evdokimov, Artem; Mansour, Mahmoud; Menniti, Frank S. |
| Journal of publication | MedChemComm |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 9 |
| Pages of publication | 1290 |
| a | 7.3534 ± 0.0003 Å |
| b | 25.5994 ± 0.0008 Å |
| c | 9.1479 ± 0.0003 Å |
| α | 90° |
| β | 95.024 ± 0.002° |
| γ | 90° |
| Cell volume | 1715.41 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1445 |
| Weighted residual factors for all reflections included in the refinement | 0.1637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7113303.cif |
| 180247 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33. |
7113303.cif |
| 123492 | 2014-09-08 | cif/ Updating files of 7113303 Original log message: Adding full bibliography for 7113303.cif. |
7113303.cif |
| 113880 | 2014-05-16 | cif/ Adding structures of 7113303 via cif-deposit CGI script. |
7113303.cif |
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Users of the data should acknowledge the original authors of the
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