Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
概要配置情報関連するPDBエントリー

5UR

概要
表記:(1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
組成式:C19 H13 Cl2 F3 N2 O2
電荷:0
化学式量:429.22 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
OpenEye OEToolkits2.0.7[(1~{S})-1-(2,4-dichlorophenyl)-2-imidazol-1-yl-ethyl] 3-(trifluoromethyl)benzoate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(F)(F)c1cccc(c1)C(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI1.03InChI=1S/C19H13Cl2F3N2O2/c20-14-4-5-15(16(21)9-14)17(10-26-7-6-25-11-26)28-18(27)12-2-1-3-13(8-12)19(22,23)24/h1-9,11,17H,10H2/t17-/m1/s1
InChIKeyInChI1.03SBOYKSSFXZSLMV-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1cccc(c1)C(=O)O[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl
SMILESCACTVS3.385FC(F)(F)c1cccc(c1)C(=O)O[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)C(F)(F)F)C(=O)O[C@H](Cn2ccnc2)c3ccc(cc3Cl)Cl
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)C(F)(F)F)C(=O)OC(Cn2ccnc2)c3ccc(cc3Cl)Cl

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon