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概要配置情報関連するPDBエントリー

6K7

概要
表記:[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
組成式:C19 H22 Cl F3 N6 O2
電荷:0
化学式量:458.865 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)pyrimidin-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-pyrimidin-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
SMILESACDLabs12.01c2(N1CCOCC1)cc(nc(n2)N3CC(C3)(CO)CCl)c4c(C(F)(F)F)cc(nc4)N
InChIInChI1.03InChI=1S/C19H22ClF3N6O2/c20-8-18(11-30)9-29(10-18)17-26-14(6-16(27-17)28-1-3-31-4-2-28)12-7-25-15(24)5-13(12)19(21,22)23/h5-7,30H,1-4,8-11H2,(H2,24,25)
InChIKeyInChI1.03JQPAIKDXQCXSKJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1cc(c(cn1)c2cc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
SMILESCACTVS3.385Nc1cc(c(cn1)c2cc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.4c1c(c(cnc1N)c2cc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F
SMILESOpenEye OEToolkits2.0.4c1c(c(cnc1N)c2cc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F

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件を2024-07-10に公開中

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