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Information card for entry 1506352
Preview
| Coordinates | 1506352.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C28 H38 N O6 P |
|---|---|
| Calculated formula | C28 H38 N O6 P |
| SMILES | P1(=O)(OCc2ccccc2CO1)OC[C@@]1(NC(=O)OC1)CCc1ccc(cc1)CCCCCCCC |
| Title of publication | Novel immunomodulator FTY720 is phosphorylated in rats and humans to form a single stereoisomer. Identification, chemical proof, and biological characterization of the biologically active species and its enantiomer. |
| Authors of publication | Albert, Rainer; Hinterding, Klaus; Brinkmann, Volker; Guerini, Danilo; Müller-Hartwieg, Constanze; Knecht, Helmut; Simeon, Corinne; Streiff, Markus; Wagner, Trixie; Welzenbach, Karl; Zécri, Frédéric; Zollinger, Markus; Cooke, Nigel; Francotte, Eric |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2005 |
| Journal volume | 48 |
| Journal issue | 16 |
| Pages of publication | 5373 - 5377 |
| a | 6.413 ± 0.005 Å |
| b | 13.141 ± 0.009 Å |
| c | 17.092 ± 0.009 Å |
| α | 82.02 ± 0.02° |
| β | 86.3 ± 0.02° |
| γ | 76.29 ± 0.02° |
| Cell volume | 1385.1 ± 1.6 Å3 |
| Cell temperature | 263 ± 2 K |
| Ambient diffraction temperature | 263 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1044 |
| Residual factor for significantly intense reflections | 0.0781 |
| Weighted residual factors for significantly intense reflections | 0.1938 |
| Weighted residual factors for all reflections included in the refinement | 0.2142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506352.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506352.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506352.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506352.cif |
| 50245 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506352 via cif-deposit CGI script. |
1506352.cif |
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Users of the data should acknowledge the original authors of the
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