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Information card for entry 4114136
Preview
| Coordinates | 4114136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H43 N4 O13.5 |
|---|---|
| Calculated formula | C26 H43 N4 O13.5 |
| SMILES | N1[C@@H](Cc2ccccc2)C(=O)NC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)CC(=O)NC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)CC(=O)N[C@@H](C)C1=O.O.O.O.O |
| Title of publication | Conformational Analysis of Furanoid ε-Sugar Amino Acid Containing Cyclic Peptides by NMR Spectroscopy, Molecular Dynamics Simulation, and X-ray Crystallography: Evidence for a Novel Turn Structure |
| Authors of publication | Renate M. van Well; Luciana Marinelli; Cornelis Altona; Kees Erkelens; Gregg Siegal; Mark van Raaij; Antonio L. Llamas-Saiz; Horst Kessler; Ettore Novellino; Antonio Lavecchia; Jacques H. van Boom; Mark Overhand |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 10822 - 10829 |
| a | 18.578 ± 0.006 Å |
| b | 8.438 ± 0.003 Å |
| c | 18.997 ± 0.007 Å |
| α | 90° |
| β | 90.194 ± 0.006° |
| γ | 90° |
| Cell volume | 2978 ± 1.8 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.1664 |
| Residual factor for significantly intense reflections | 0.1433 |
| Weighted residual factors for significantly intense reflections | 0.3781 |
| Weighted residual factors for all reflections included in the refinement | 0.3947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.386 |
| 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 |
|---|---|---|---|
| 178912 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41. |
4114136.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114136.cif |
| 107638 | 2014-03-21 | cif/4 Fixing some wrong formula/Z values |
4114136.cif |
| 67418 | 2012-09-25 | cif/ Adding structures of 4114136 via cif-deposit CGI script. |
4114136.cif |
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Users of the data should acknowledge the original authors of the
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