Crystal Structure of human FABP4 in complex with 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, i.e. SMILES c1(c(c(c2c(n1)CCCCC2)c1ccccc1)C1=NN=NN1)O[C@@H]1COCC1 with IC50=0.0245494 microM

Crystal Structure of human FABP4 in complex with 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, i.e. SMILES c1(c(c(c2c(n1)CCCCC2)c1ccccc1)C1=NN=NN1)O[C@@H]1COCC1 with IC50=0.0245494 microM Descriptor: (3M)-2-{[(3S)-oxolan-3-yl]oxy}-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... Authors: Ehler, A, Benz, J, Obst, U, Buettelmann, B, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.12 Å) Cite: A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands. Acta Crystallogr D Struct Biol, 81, 2025

人源脂肪酸结合蛋白4（human FABP4）与2-[(3S)-氧杂环戊烷-3-基]氧基-4-苯基-3-(1H-四唑-5-基)-6,7,8,9-四氢-5H-环庚[b]吡啶（对应简化分子线性输入规范（SMILES）表达式：c1(c(c(c2c(n1)CCCCC2)c1ccccc1)C1=NN=NN1)O[C@@H]1COCC1，半最大抑制浓度(IC50)=0.0245494 μM）的晶体结构。描述符：(3M)-2-{[(3S)-氧杂环戊烷-3-基]氧基}-4-苯基-3-(1H-四唑-5-基)-6,7,8,9-四氢-5H-环庚[b]吡啶、二甲基亚砜（DIMETHYL SULFOXIDE）、脂肪酸结合蛋白（Fatty acid-binding protein）等。作者：Ehler, A、Benz, J、Obst, U、Buettelmann, B、Rudolph, M.G.。存储日期：2023-04-27；发布日期：2023-06-14；最后修改日期：2025-08-13。实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率1.12 Å。引用文献：《脂肪酸结合蛋白结构的高分辨率数据集 Ⅲ. 错误配体的意外高发生率》，发表于《Acta Crystallogr D Struct Biol》，第81卷，2025年。