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概要配置情報関連するPDBエントリー

6Y8

概要
表記:(6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole
組成式:C20 H22 F N5 O3 S
電荷:0
化学式量:431.484 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(6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole

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/C20H22FN5O3S/c1-12(2)18-17-13(10-25(18)19-16(21)9-22-20(23-19)29-3)11-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-9,11-12,18H,10H2,1-4H3/t18-/m1/s1
InChIKeyInChI1.03HDDKTNCZLILPNB-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385COc1ncc(F)c(n1)N2Cc3cn(nc3[C@H]2C(C)C)c4cccc(c4)[S](C)(=O)=O
SMILESCACTVS3.385COc1ncc(F)c(n1)N2Cc3cn(nc3[CH]2C(C)C)c4cccc(c4)[S](C)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.5CC(C)[C@@H]1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4c(cnc(n4)OC)F
SMILESOpenEye OEToolkits2.0.5CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4c(cnc(n4)OC)F

220113

件を2024-05-22に公開中

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