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Information card for entry 4114461
Preview
| Coordinates | 4114461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Boc-Leu-Aib-Val-D-Ala-Leu-Aib-Val-D-Ala-D-Leu-Aib-OMe |
|---|---|
| Chemical name | t-Butyloxycarbonyl-leucyl-(alpha-aminoisobutyryl)-valyl-D-alanyl-leucyl- (alpha-aminoisobutyryl)-valyl-D-alanyl-D-leucyl-(alpha-aminoisobutyryl) methyl ester trihydrate |
| Formula | C52 H97 N10 O14.5 |
| Calculated formula | C52 H94 N10 O14.5 |
| SMILES | CC(C)(C)OC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)OC)(C)C)CC(C)C)C)C(C)C)(C)C)CC(C)C)C)C(C)C)(C)C)CC(C)C.O.O |
| Title of publication | Probing the Role of the C-H...O Hydrogen Bond Stabilized Polypeptide Chain Reversal at the C-terminus of Designed Peptide Helices. Structural Characterization of Three Decapeptides |
| Authors of publication | Subrayashastry Aravinda; Narayanaswamy Shamala; Abhishek Bandyopadhyay; Padmanabhan Balaram |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 15065 - 15075 |
| a | 25.115 ± 0.004 Å |
| b | 25.115 ± 0.004 Å |
| c | 43.709 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 27570 ± 9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.3442 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.2334 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.795 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4114461.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114461.cif |
| 67787 | 2012-10-04 | cif/ Adding structures of 4114461 via cif-deposit CGI script. |
4114461.cif |
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Users of the data should acknowledge the original authors of the
structural data.