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Information card for entry 2019342
Preview
| Coordinates | 2019342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | bq123 |
|---|---|
| Chemical name | BQ123: cyclo(-D-Trp-D-Asp^-^-Pro-D-Val-Leu-).Na^+^ an endothelin-1 inhibitor |
| Formula | C35.22 H56.26 N6 Na2 O10.41 |
| Calculated formula | C35.2225 H56.26 N6 Na O10.4075 |
| SMILES | [Na+].O=C1N[C@H](C(N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)[O-])C(N2CCC[C@H]2C(=O)N[C@@H]1C(C)C)=O)=O)CC(C)C.O.C(C)(C)O.CC(C)O.O |
| Title of publication | Caged and clustered structures of endothelin inhibitor BQ123, cyclo(-D-Trp-D-Asp−-Pro-D-Val-Leu-)χdotNa+, forming five and six coordination bonds between sodium ions and peptides |
| Authors of publication | Doi, Mitsunobu; Asano, Akiko; Ishida, Toshimasa; Katsuya, Yoshio; Mezaki, Yoshihiro; Sasaki, Masahiro; Terashima, Akira; Taniguchi, Taizo; Hasegawa, Hiroshi; Shiono, Masaaki |
| Journal of publication | Acta Crystallographica Section D Biological Crystallography |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 5 |
| Pages of publication | 628 |
| a | 25.393 ± 0.0004 Å |
| b | 34.7193 ± 0.0003 Å |
| c | 25.7201 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 22675.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0577 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1642 |
| Weighted residual factors for all reflections included in the refinement | 0.1642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.834 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283803 (current) | 2023-05-16 | cif/2: Fixing some Z values and formulae |
2019342.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019342.cif |
| 97616 | 2014-01-29 | cif/ Adding structures of 2019342 via cif-deposit CGI script. |
2019342.cif |
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