Information card for entry 1552501

Structure parameters

• Formula: C18 H21 Cl N2 O5
• Calculated formula: C18 H21 Cl N2 O5
• SMILES: Clc1c(O)cc(O)c2c1cc1n(N3[C@@H](C1)CC[C@H]3[C@H](O)C[C@H](O)C)c2=O
• Title of publication: An Isoform-Selective PTP1B Inhibitor Derived from Nitrogen-Atom Augmentation of Radicicol.
• Authors of publication: Shi, Taoda; Wijeratne, E. M. Kithsiri; Solano, Cristian; Ambrose, Andrew J.; Ross, Alison B.; Norwood, Charles; Orido, Charles K.; Grigoryan, Tigran; Tillotson, Joseph; Kang, Minjin; Luo, Gang; Keegan, Bradley M.; Hu, Wenhao; Blagg, Brian S. J.; Zhang, Donna D.; Gunatilaka, A. A. Leslie; Chapman, Eli
• Journal of publication: Biochemistry
• Year of publication: 2019
• Journal volume: 58
• Journal issue: 30
• Pages of publication: 3225 - 3231
• a: 32.35 ± 0.02 Å
• b: 6.672 ± 0.004 Å
• c: 8.016 ± 0.005 Å
• α: 90°
• β: 103.59 ± 0.02°
• γ: 90°
• Cell volume: 1681.7 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No