Information card for entry 4513914
| Formula |
C11 H13 N3 O2 S2 |
| Calculated formula |
C11 H13 N3 O2 S2 |
| SMILES |
s1c(nc2c1cc(S(=O)(=O)N1CCCC1)cc2)N |
| Title of publication |
High-Throughput Screening and Hit Validation of Extracellular-Related Kinase 5 (ERK5) Inhibitors. |
| Authors of publication |
Myers, Stephanie M.; Bawn, Ruth H.; Bisset, Louise C.; Blackburn, Timothy J.; Cottyn, Betty; Molyneux, Lauren; Wong, Ai-Ching; Cano, Celine; Clegg, William; Harrington, Ross W.; Leung, Hing; Rigoreau, Laurent; Vidot, Sandrine; Golding, Bernard T.; Griffin, Roger J.; Hammonds, Tim; Newell, David R.; Hardcastle, Ian R. |
| Journal of publication |
ACS combinatorial science |
| Year of publication |
2016 |
| a |
6.3088 ± 0.0011 Å |
| b |
9.4321 ± 0.0016 Å |
| c |
11.166 ± 0.002 Å |
| α |
92.623 ± 0.002° |
| β |
106.331 ± 0.002° |
| γ |
105.543 ± 0.002° |
| Cell volume |
609.02 ± 0.18 Å3 |
| Cell temperature |
120 ± 2 K |
| Ambient diffraction temperature |
120 ± 2 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0374 |
| Residual factor for significantly intense reflections |
0.035 |
| Weighted residual factors for significantly intense reflections |
0.0964 |
| Weighted residual factors for all reflections included in the refinement |
0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.061 |
| Diffraction radiation wavelength |
0.6946 Å |
| Diffraction radiation type |
synchrotron |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4513914.html
