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Information card for entry 7152252
Preview
| Coordinates | 7152252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Boc-Leu-Phe-Val-Ac6c-Val-Leu-Phe-Val-OMe |
|---|---|
| Chemical name | t-Butyloxycarbonyl-leucyl-phenylalanyl-valyl-(1-aminocyclohexan-1-oyl)-valyl- leucyl-phenylalanyl-valyl-methyl ester |
| Formula | C58 H90 N8 O11 |
| Calculated formula | C58 H90 N8 O11 |
| SMILES | C(C)(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)Cc2ccccc2)CC(C)C)C(C)C)CCCCC1)C(C)C)Cc1ccccc1)CC(C)C |
| Title of publication | Helix and hairpin nucleation in short peptides using centrally positioned conformationally constrained dipeptide segments. |
| Authors of publication | Chandrappa, Siddappa; Aravinda, Subrayashastry; Raghothama, Srinivasarao; Sonti, Rajesh; Rai, Rajkishor; Harini, Veldore V.; Shamala, Narayanaswamy; Balaram, Padmanabhan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 14 |
| Pages of publication | 2815 - 2823 |
| a | 11.312 ± 0.004 Å |
| b | 19.868 ± 0.006 Å |
| c | 28.099 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6315 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1279 |
| Residual factor for significantly intense reflections | 0.0767 |
| Weighted residual factors for significantly intense reflections | 0.1619 |
| Weighted residual factors for all reflections included in the refinement | 0.1855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180308 (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 7/15/22. |
7152252.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152252.cif |
| 52208 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7152251, 7152252 via cif-deposit CGI script. |
7152252.cif |
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