Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7117655
Preview
| Coordinates | 7117655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | hexapeptide |
|---|---|
| Chemical name | Boc-LUdgFLUdgF-COOEt |
| Formula | C49 H72 N6 O9 |
| Calculated formula | C49 H72 N6 O9 |
| SMILES | O(C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)/C=C/C(=O)OCC |
| Title of publication | Engineering polypeptide folding through trans double bonds: transformation of miniature beta-meanders to hybrid helices |
| Authors of publication | Mothukuri Ganesh Kumar; Sushil N. Benke; K. Muruga Poopathi Raja; Hosahudya N. Gopi |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 13397 |
| a | 35.352 ± 0.011 Å |
| b | 10.43 ± 0.003 Å |
| c | 17.876 ± 0.005 Å |
| α | 90° |
| β | 107.549 ± 0.005° |
| γ | 90° |
| Cell volume | 6285 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0791 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.832 |
| 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. |
7117655.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. |
7117655.cif |
| 153733 | 2015-08-27 | cif/ Adding structures of 7117653, 7117654, 7117655 via cif-deposit CGI script. |
7117655.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.