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

4U9

概要
表記:5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine
組成式:C23 H11 Br Cl F4 N3
電荷:0
化学式量:520.704 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.015-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine
OpenEye OEToolkits1.9.25-[4-bromanyl-2-(2-chloranyl-6-fluoranyl-phenyl)-1H-imidazol-5-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(c3ncc(c2nc(c1c(Cl)cccc1F)nc2Br)cc3)#Cc4ccc(cc4)C(F)(F)F
InChIInChI1.03InChI=1S/C23H11BrClF4N3/c24-21-20(31-22(32-21)19-17(25)2-1-3-18(19)26)14-7-11-16(30-12-14)10-6-13-4-8-15(9-5-13)23(27,28)29/h1-5,7-9,11-12H,(H,31,32)
InChIKeyInChI1.03KPXLXMUZOLULFL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F
SMILESCACTVS3.385Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(c(c(c1)Cl)c2[nH]c(c(n2)Br)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F)F
SMILESOpenEye OEToolkits1.9.2c1cc(c(c(c1)Cl)c2[nH]c(c(n2)Br)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F)F

222926

件を2024-07-24に公開中

PDB statisticsPDBj update infoContact PDBjnumon