Information card for entry 4513947

Structure parameters

• Common name: compound29
• Chemical name: compound29
• Formula: C30 H38 Cl N3 O4 S2
• Calculated formula: C30 H38 Cl N3 O4 S2
• SMILES: [C@@]1(CC([O-])=C(C(=O)N1)Sc1c(cccc1)Cl)(c1cscc1)c1ccc(cc1)N1CCOCC1.C[N+](C)(C)C.CO
• Title of publication: Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
• Authors of publication: Purkey, Hans E.; Robarge, Kirk; Chen, Jinhua; Chen, Zhongguo; Corson, Laura B.; Ding, Charles Z.; DiPasquale, Antonio G.; Dragovich, Peter S.; Eigenbrot, Charles; Evangelista, Marie; Fauber, Benjamin P.; Gao, Zhenting; Ge, Hongxiu; Hitz, Anna; Ho, Qunh; Labadie, Sharada S.; Lai, Kwong Wah; Liu, Wenfeng; Liu, Yajing; Li, Chiho; Ma, Shuguang; Malek, Shiva; O'Brien, Thomas; Pang, Jodie; Peterson, David; Salphati, Laurent; Sideris, Steve; Ultsch, Mark; Wei, BinQing; Yen, Ivana; Yue, Qin; Zhang, Huihui; Zhou, Aihe
• Journal of publication: ACS medicinal chemistry letters
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 896 - 901
• a: 8.7563 ± 0.0006 Å
• b: 18.1246 ± 0.0015 Å
• c: 18.7984 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2983.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No