Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7112643
Preview
| Coordinates | 7112643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H32 N5 O5.5 S2 |
|---|---|
| Calculated formula | C26 H32 N5 O5.5 S2 |
| SMILES | S(=O)(=O)(Nc1nc(ccc1)c1sc(nc1C)NC(=O)[C@H]1N(CCCC1)C(=O)C)c1ccccc1.O=C(C)C.O |
| Title of publication | Potent, selective small molecule inhibitors of type III phosphatidylinositol-4-kinase alpha- but not beta-inhibit the phosphatidylinositol signaling cascade and cancer cell proliferation |
| Authors of publication | Michael J. Waring; David M. Andrews; Paul F. Faulder; Vikki Flemington; Jennifer C. McKelvie; Sarita Maman; Marian Preston; Piotr Raubo; Graeme R. Robb; Karen Roberts; Rachel Rowlinson; James M. Smith; Martin E. Swarbrick; Iris Treinies; Jon J. G. Winter; Robert J. Wood |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 5388 |
| a | 7.6067 ± 0.0005 Å |
| b | 16.4862 ± 0.0012 Å |
| c | 43.712 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5481.7 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0594 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1495 |
| Weighted residual factors for all reflections included in the refinement | 0.1517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7112643.cif |
| 194155 | 2017-03-10 | cif/7 Fixing some Z values and formulae. |
7112643.cif |
| 180240 | 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 7/11/26. |
7112643.cif |
| 111523 | 2014-04-24 | cif/ Adding structures of 7112643 via cif-deposit CGI script. |
7112643.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.