Information card for entry 4517471

Structure parameters

• Common name: ent-12
• Chemical name: ent-12
• Formula: C14 H14 N2 O
• Calculated formula: C14 H14 N2 O
• SMILES: [C@H]1(c2ccccc2c2cncn12)[C@@H]1[C@H](CC1)O
• Title of publication: Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors
• Authors of publication: Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin
• Journal of publication: ACS Medicinal Chemistry Letters
• Year of publication: 2020
• a: 5.7576 ± 0.0003 Å
• b: 6.6825 ± 0.0004 Å
• c: 29.3671 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1129.9 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No