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Information card for entry 1529068
Preview
| Coordinates | 1529068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H64 N8 O12 |
|---|---|
| Calculated formula | C39 H64 N8 O12 |
| SMILES | c1(ccc(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)N1)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CC2)O.CO.CO.CO |
| 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 | 9.769 ± 0.005 Å |
| b | 13.318 ± 0.005 Å |
| c | 17.543 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 103.191 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 2222.2 ± 1.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0658 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1425 |
| Weighted residual factors for all reflections included in the refinement | 0.1496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
1529068.cif |
| 170946 | 2015-12-09 | cif/ Updating files of 1529064, 1529065, 1529066, 1529067, 1529068 Original log message: Adding full bibliography for 1529064--1529068.cif. |
1529068.cif |
| 152015 | 2015-07-14 | cif/ Adding structures of 1529064, 1529065, 1529066, 1529067, 1529068 via cif-deposit CGI script. |
1529068.cif |
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Users of the data should acknowledge the original authors of the
structural data.