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概要配置情報関連するPDBエントリー

KHR

概要
表記:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
組成式:C21 H20 F N5 O4 S
電荷:0
化学式量:457.478 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.73-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.06InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3
InChIKeyInChI1.06GIEBWLKAVFAUAV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
SMILESCACTVS3.385COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OS(=O)(=O)F)OC)NCc4ccncc4
SMILESOpenEye OEToolkits2.0.7Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OS(=O)(=O)F)OC)NCc4ccncc4

224931

件を2024-09-11に公開中

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