HIV-1 wild type protease with GRL-03214A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand

HIV-1 wild type protease with GRL-03214A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand Descriptor: (2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... Authors: Wang, Y.-F, Agniswamy, J, Weber, I.T. Deposit date: 2018-02-08 Release date: 2018-05-30 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.25 Å) Cite: Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis. J. Med. Chem., 61, 2018

结合GRL-03214A的HIV-1野生型蛋白酶，其P2配体为6-5-5环融合伞状四氢吡喃并呋喃，P2'配体为环丙基氨基苯并噻唑，P1配体为3,5-二氟苯甲基。
描述符：(2aR,4S,4aR,7aR,7bR)-八氢-2H-1,7-二氧杂环戊并[cd]茚-4-基 [(2S,3R)-4-[{[2-(环丙基氨基)-1,3-苯并噻唑-6-基]磺酰}(2-甲基丙基)氨基]-1-(3,5-二氟苯基)-3-羟基丁-2-基]氨基甲酸酯、乙酸根离子、氯离子……
作者：Wang, Y.-F、Agniswamy, J、Weber, I.T.
提交日期：2018-02-08
发布日期：2018-05-30
最后修改日期：2023-10-04
实验方法：X射线衍射（分辨率1.25 Å）
引用文献：《含三环稠环体系作为新型P2配体的高效HIV-1蛋白酶抑制剂的设计与合成：构效关系研究、生物学与X射线结构分析》，《药物化学杂志（J. Med. Chem.）》，2018年，第61卷