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Information card for entry 1529064
Preview
| Coordinates | 1529064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H56 N8 O9 |
|---|---|
| Calculated formula | C37 H54 N8 O9 |
| SMILES | c1ccc(cc1)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]2C(=O)N[C@H](C)C(=O)NCCCC[C@H](C(=O)N1C)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CC2.O |
| Title of publication | Bridged bicyclic peptides as potential drug scaffolds: synthesis, structure, protein binding and stability |
| Authors of publication | Bartoloni, Marco; Jin, Xian; Marcaida, Maria José; Banha, João; Dibonaventura, Ivan; Bongoni, Swathi; Bartho, Kathrin; Gräbner, Olivia; Sefkow, Michael; Darbre, Tamis; Reymond, Jean-Louis |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5473 |
| a | 9.2715 ± 0.0004 Å |
| b | 36.7577 ± 0.0015 Å |
| c | 11.3129 ± 0.0005 Å |
| α | 90° |
| β | 90.098 ± 0.004° |
| γ | 90° |
| Cell volume | 3855.4 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.2072 |
| Residual factor for significantly intense reflections | 0.157 |
| Weighted residual factors for significantly intense reflections | 0.3787 |
| Weighted residual factors for all reflections included in the refinement | 0.411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182022 (current) | 2016-04-12 | cif/1 Fixing some Z values and formulae |
1529064.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529064.cif |
| 170946 | 2015-12-09 | cif/ Updating files of 1529064, 1529065, 1529066, 1529067, 1529068 Original log message: Adding full bibliography for 1529064--1529068.cif. |
1529064.cif |
| 152015 | 2015-07-14 | cif/ Adding structures of 1529064, 1529065, 1529066, 1529067, 1529068 via cif-deposit CGI script. |
1529064.cif |
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Users of the data should acknowledge the original authors of the
structural data.