Information card for entry 1545873

Structure parameters

• Formula: C29 H35 N5 O5 S4
• Calculated formula: C29 H35 N5 O5 S4
• SMILES: s1c(S(=O)CCCC)c([NH3+])c2c1nc(cc2c1n(c(nc1)C)C)c1sccn1.S(=O)(=O)([O-])c1ccc(cc1)C.O=C(C)C
• Title of publication: Inhibitors of 15-Prostaglandin Dehydrogenase to Potentiate Tissue Repair.
• Authors of publication: Antczak, Monika I.; Zhang, Yongyou; Wang, Changguang; Doran, Jennifer; Naidoo, Jacinth; Voruganti, Sukesh; Williams, Noelle S.; Markowitz, Sanford D.; Ready, Joseph M.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2017
• a: 10.8556 ± 0.0016 Å
• b: 8.4638 ± 0.0013 Å
• c: 17.443 ± 0.003 Å
• α: 90°
• β: 96.664 ± 0.004°
• γ: 90°
• Cell volume: 1591.8 ± 0.4 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No