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概要配置情報関連するPDBエントリー

6K5

概要
表記:[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
組成式:C18 H21 Cl F3 N7 O2
電荷:0
化学式量:459.853 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[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
OpenEye OEToolkits2.0.4[1-[4-[6-azanyl-4-(trifluoromethyl)pyridin-3-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(chloromethyl)azetidin-3-yl]methanol

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(c1c(cnc(c1)N)c2nc(nc(n2)N3CC(C3)(CCl)CO)N4CCOCC4)(F)F
InChIInChI1.03InChI=1S/C18H21ClF3N7O2/c19-7-17(10-30)8-29(9-17)16-26-14(25-15(27-16)28-1-3-31-4-2-28)11-6-24-13(23)5-12(11)18(20,21)22/h5-6,30H,1-4,7-10H2,(H2,23,24)
InChIKeyInChI1.03LKZNXFAHMCIKNB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1cc(c(cn1)c2nc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
SMILESCACTVS3.385Nc1cc(c(cn1)c2nc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.4c1c(c(cnc1N)c2nc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F
SMILESOpenEye OEToolkits2.0.4c1c(c(cnc1N)c2nc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F

222415

件を2024-07-10に公開中

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