Information card for entry 1552566

Structure parameters

• Formula: C17 H17 Cl F3 N5 S
• Calculated formula: C17 H17 Cl F3 N5 S
• SMILES: Clc1cc(C(F)(F)F)cnc1N1CCC(NC(=S)Nc2cnccc2)CC1
• Title of publication: Discovery and Optimization of Selective and in Vivo Active Inhibitors of the Lysophosphatidylserine Lipase α/β-Hydrolase Domain-Containing 12 (ABHD12).
• Authors of publication: Ogasawara, Daisuke; Ichu, Taka-Aki; Jing, Hui; Hulce, Jonathan J.; Reed, Alex; Ulanovskaya, Olesya A.; Cravatt, Benjamin F.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2019
• Journal volume: 62
• Journal issue: 3
• Pages of publication: 1643 - 1656
• a: 6.853 ± 0.0003 Å
• b: 9.4417 ± 0.0004 Å
• c: 14.5253 ± 0.0007 Å
• α: 95.002 ± 0.001°
• β: 90.639 ± 0.002°
• γ: 104.895 ± 0.001°
• Cell volume: 904.26 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No