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Information card for entry 1552500
Preview
| Coordinates | 1552500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H7 N O4 S |
|---|---|
| Calculated formula | C8 H7 N O4 S |
| SMILES | S(c1c([nH+]ccc1)C(=O)[O-])CC(=O)O |
| Title of publication | Characterization of 3-[(Carboxymethyl)thio]picolinic Acid: A Novel Inhibitor of Phosphoenolpyruvate Carboxykinase. |
| Authors of publication | Mcleod, Matthew J.; Krismanich, Anthony P.; Assoud, Abdeljalil; Dmitrienko, Gary I.; Holyoak, Todd |
| Journal of publication | Biochemistry |
| Year of publication | 2019 |
| Journal volume | 58 |
| Journal issue | 37 |
| Pages of publication | 3918 - 3926 |
| a | 5.8712 ± 0.0002 Å |
| b | 15.8059 ± 0.0005 Å |
| c | 9.0571 ± 0.0003 Å |
| α | 90° |
| β | 94.6669 ± 0.0008° |
| γ | 90° |
| Cell volume | 837.71 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220331 (current) | 2019-10-29 | cif/ Adding structures of 1552500 via cif-deposit CGI script. |
1552500.cif |
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Users of the data should acknowledge the original authors of the
structural data.