Information card for entry 1506352

Structure parameters

• 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 ų
• 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