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Information card for entry 7153380
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| Coordinates | 7153380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | t-Butyloxycarbonyl-leucyl-valyl-valyl-alpha-aminoisobutyryl-D- prolyl-leucyl-valyl-valyl-methyl ester dimethylformamide solvate |
|---|---|
| Chemical name | t-Butyloxycarbonyl-leucyl-valyl-valyl-alpha-aminoisobutyryl- D-prolyl-leucyl-valyl-valyl-methyl ester dimethylformamide solvate |
| Formula | C53 H98 N10 O13 |
| Calculated formula | C53 H98 N10 O13 |
| SMILES | C(C)(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)CC(C)C)CCC1)(C)C)C(C)C)C(C)C)CC(C)C.N(C)(C)C=O.N(C)(C)C=O |
| Title of publication | Peptide hairpin nucleation with the obligatory Type I' beta-turn Aib-DPro segment. |
| Authors of publication | Raghavender, Upadhyayula Surya; Aravinda, Subrayashastry; Rai, Rajkishor; Shamala, Narayanaswamy; Balaram, Padmanabhan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2010 |
| Journal volume | 8 |
| Journal issue | 14 |
| Pages of publication | 3133 - 3135 |
| a | 11.062 ± 0.005 Å |
| b | 18.764 ± 0.009 Å |
| c | 16.643 ± 0.008 Å |
| α | 90° |
| β | 102.369 ± 0.008° |
| γ | 90° |
| Cell volume | 3374 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.29 |
| Residual factor for significantly intense reflections | 0.0947 |
| Weighted residual factors for significantly intense reflections | 0.1734 |
| Weighted residual factors for all reflections included in the refinement | 0.2909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180319 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/33. |
7153380.cif |
| 93254 | 2014-01-12 | cif/ Adding structures of 7153380 via cif-deposit CGI script. |
7153380.cif |
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Users of the data should acknowledge the original authors of the
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