Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium

Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium Descriptor: 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... Authors: Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. Deposit date: 2023-06-15 Release date: 2024-04-03 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024

布氏锥虫（Trypanosoma brucei）锥硫苷还原酶（trypanothione reductase）与1-(3,4-二氯苄基)-4-[[[5-[(4-氟苯乙基)氨基甲酰]呋喃-2-基]甲基](4-氟苯基)氨基甲酰]-1-(3-苯丙基)哌嗪-1-鎓的复合物晶体结构。描述符：4-[(3,4-二氯苯基)甲基]-~{N}-(4-氟苯基)-~{N}-[[5-[2-(4-氟苯基)乙基氨基甲酰]呋喃-2-基]甲基]-4-(3-苯丙基)-1,4$l^{4}-二氮杂环己烷-1-甲酰胺、二(羟乙基)醚（DI(HYDROXYETHYL)ETHER）、黄素腺嘌呤二核苷酸（FLAVIN-ADENINE DINUCLEOTIDE）等。作者：Exertier C、Ilari A、Fiorillo A、Antonelli L。提交日期：2023年6月15日；发布日期：2024年4月3日；最后修改日期：2024年11月6日。检测方法：X射线衍射（分辨率2.15 Å）。引用文献：《片段合并、生长与连接策略发现抗利什曼病新型锥硫苷还原酶抑制剂》，《J.Med.Chem.》，67卷，2024年。