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Information card for entry 1520217
Preview
| Coordinates | 1520217.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H38 N4 O6 |
|---|---|
| Calculated formula | C33 H38 N4 O6 |
| SMILES | O=C1N(c2c([nH]c(c2)C(=O)O)C(=N[C@H]1CCCN)c1ccc(cc1)c1ccccc1)CCc1ccc(O)cc1.OC.OC |
| Title of publication | De Novo Conception of Small Molecule Modulators Based on Endogenous Peptide Ligands: Pyrrolodiazepin-2-one γ-Turn Mimics That Differentially Modulate Urotensin II Receptor-Mediated Vasoconstriction ex Vivo. |
| Authors of publication | Dufour-Gallant, Julien; Chatenet, David; Lubell, William D. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2015 |
| Journal volume | 58 |
| Journal issue | 11 |
| Pages of publication | 4624 - 4637 |
| a | 11.4867 ± 0.0005 Å |
| b | 12.742 ± 0.0005 Å |
| c | 20.9942 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3072.8 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0936 |
| Residual factor for significantly intense reflections | 0.0876 |
| Weighted residual factors for significantly intense reflections | 0.2551 |
| Weighted residual factors for all reflections included in the refinement | 0.2597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.181 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520217.cif |
| 140132 | 2015-07-05 | cif/ Updating files of 1520217 Original log message: Adding full bibliography for 1520217.cif. |
1520217.cif |
| 137737 | 2015-06-04 | cif/ Adding structures of 1520217 via cif-deposit CGI script. |
1520217.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.