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Information card for entry 4101815
Preview
| Coordinates | 4101815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Boc-Pro-Aib-D-Val-Aib-D-Val-OMe |
|---|---|
| Chemical name | t-Butyloxycarbonyl-prolyl-alpha-aminoisobutyryl-D-valyl -alpha-aminoisobutyryl-D-valyl-methyl ester |
| Formula | C29 H51 N5 O10 |
| Calculated formula | C29 H51 N5 O10 |
| SMILES | C(C)(C)(C)OC(=O)N1[C@H](C(=O)NC(C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)OC)C(C)C)(C)C)C(C)C)(C)C)CCC1.O.O |
| Title of publication | Hydrophobic Peptide Channels and Encapsulated Water Wires |
| Authors of publication | Upadhyayula S. Raghavender; Kantharaju; Subrayashastry Aravinda; Narayanaswamy Shamala; Padmanabhan Balaram |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 1075 - 1086 |
| a | 20.728 ± 0.004 Å |
| b | 9.1079 ± 0.0015 Å |
| c | 19.573 ± 0.003 Å |
| α | 90° |
| β | 94.207 ± 0.003° |
| γ | 90° |
| Cell volume | 3685.2 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0774 |
| Residual factor for significantly intense reflections | 0.0672 |
| Weighted residual factors for significantly intense reflections | 0.1784 |
| Weighted residual factors for all reflections included in the refinement | 0.1897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4101815.cif |
| 178764 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/18. |
4101815.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101815.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101815.cif |
| 24634 | 2011-09-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101815 via cif-deposit CGI script. |
4101815.cif |
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structural data.