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概要配置情報関連するPDBエントリー

6Y4

概要
表記:[2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
組成式:C21 H22 F3 N5 O3 S
電荷:0
化学式量:481.491 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.5[2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-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
InChIInChI1.03InChI=1S/C21H22F3N5O3S/c1-12(2)18-17-14(10-29(27-17)15-5-4-6-16(7-15)33(3,31)32)9-28(18)20-25-8-13(11-30)19(26-20)21(22,23)24/h4-8,10,12,18,30H,9,11H2,1-3H3/t18-/m1/s1
InChIKeyInChI1.03NCZXBZJVJRJUSC-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385CC(C)[C@H]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F
SMILESCACTVS3.385CC(C)[CH]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.5CC(C)[C@@H]1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4ncc(c(n4)C(F)(F)F)CO
SMILESOpenEye OEToolkits2.0.5CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4ncc(c(n4)C(F)(F)F)CO

222415

件を2024-07-10に公開中

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