Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7152251
Preview
| Coordinates | 7152251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Boc-Leu-Val-Val-Ac6c-Leu-Val-Val-OMe |
|---|---|
| Chemical name | t-Butyloxycarbonyl-leucyl-valyl-valyl-(1-aminocyclohexan-1-oyl)-valyl- leucyl-valyl-valyl-methyl ester hemihydrate |
| Formula | C50 H90 N8 O11.5 |
| Calculated formula | C50 H90 N8 O11.5 |
| SMILES | C(C)(C)(C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC.O |
| 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 | 10.516 ± 0.003 Å |
| b | 27.593 ± 0.004 Å |
| c | 21.05 ± 0.003 Å |
| α | 90° |
| β | 97.919 ± 0.003° |
| γ | 90° |
| Cell volume | 6050 ± 2 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 | 0.1204 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1573 |
| Weighted residual factors for all reflections included in the refinement | 0.1814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7152251.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152251.cif |
| 52208 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7152251, 7152252 via cif-deposit CGI script. |
7152251.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.