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

MT4

概要
表記:5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
組成式:C28 H22 F2 N4 O4
電荷:0
化学式量:516.495 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.045-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
OpenEye OEToolkits1.5.05-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoro-phenyl]-2-[(4-fluorophenyl)amino]-3-methyl-pyrimidin-4-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C4=CN=C(Nc3ccc(F)cc3)N(C4=O)C)c5
SMILES_CANONICALCACTVS3.341COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Nc5ccc(F)cc5)N(C)C4=O)c2cc1OC
SMILESCACTVS3.341COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Nc5ccc(F)cc5)N(C)C4=O)c2cc1OC
SMILES_CANONICALOpenEye OEToolkits1.5.0CN1C(=O)C(=CN=C1Nc2ccc(cc2)F)c3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC
SMILESOpenEye OEToolkits1.5.0CN1C(=O)C(=CN=C1Nc2ccc(cc2)F)c3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC
InChIInChI1.03InChI=1S/C28H22F2N4O4/c1-34-27(35)20(15-32-28(34)33-18-7-5-17(29)6-8-18)16-4-9-24(21(30)12-16)38-23-10-11-31-22-14-26(37-3)25(36-2)13-19(22)23/h4-15H,1-3H3,(H,32,33)
InChIKeyInChI1.03DUTNABYDBFVZOA-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon