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

A93

概要
表記:4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
別名:(E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate
組成式:C23 H19 F O3
電荷:0
化学式量:362.394 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.044-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
OpenEye OEToolkits1.5.0(4-fluorophenyl) 3-[(E)-2-(4-hydroxy-3,5-dimethyl-phenyl)ethenyl]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
SMILESACDLabs10.04Fc3ccc(OC(=O)c1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C)cc3
SMILES_CANONICALCACTVS3.341Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
SMILESCACTVS3.341Cc1cc(C=Cc2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(cc(c1O)C)\C=C\c2cccc(c2)C(=O)Oc3ccc(cc3)F
SMILESOpenEye OEToolkits1.5.0Cc1cc(cc(c1O)C)C=Cc2cccc(c2)C(=O)Oc3ccc(cc3)F
InChIInChI1.03InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+
InChIKeyInChI1.03YDSMVVNYVJZDET-VOTSOKGWSA-N

224931

件を2024-09-11に公開中

PDB statisticsPDBj update infoContact PDBjnumon