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

XAJ

概要
表記:ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate
組成式:C17 H15 F3 N2 O3
電荷:0
化学式量:352.308 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate
OpenEye OEToolkits2.0.7ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1~{H}-pyrrole-2-carboxylate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1nc(c(C)c1Cc2c3c(c(cc2)C(F)(F)F)nco3)C(=O)OCC
InChIInChI1.03InChI=1S/C17H15F3N2O3/c1-3-24-16(23)13-9(2)11(7-21-13)6-10-4-5-12(17(18,19)20)14-15(10)25-8-22-14/h4-5,7-8,21H,3,6H2,1-2H3
InChIKeyInChI1.03ZZBNHKLWSWWKKF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C
SMILESCACTVS3.385CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C
SMILES_CANONICALOpenEye OEToolkits2.0.7CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C
SMILESOpenEye OEToolkits2.0.7CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C

223790

件を2024-08-14に公開中

PDB statisticsPDBj update infoContact PDBjnumon