Information card for entry 4517465

Structure parameters

• Common name: 8
• Chemical name: 8
• Formula: C38 H55 Cl N4 O5
• Calculated formula: C38 H55 Cl N4 O5
• SMILES: [C@@H]1(c2ccccc2c2cncn12)[C@@H](C)[C@H](C1CCCCC1)O.[C@@H]1(c2ccccc2c2c[nH+]cn12)[C@@H](C)[C@H](C1CCCCC1)O.O.O.O.[Cl-]
• 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: 6.8163 ± 0.0001 Å
• b: 9.5313 ± 0.0002 Å
• c: 15.3468 ± 0.0002 Å
• α: 73.148 ± 0.002°
• β: 77.834 ± 0.001°
• γ: 89.575 ± 0.002°
• Cell volume: 931.27 ± 0.03 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No