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概要配置情報関連するPDBエントリー

A1IB8

概要
表記:6-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
組成式:C27 H25 F3 N8 O
電荷:0
化学式量:534.536 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.76-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]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/C27H25F3N8O/c1-15(2)37-13-20(27(28,29)30)35-24(37)18-6-4-16(5-7-18)12-38-25-19(11-34-38)10-31-23(36-25)21-22(17-8-9-17)32-14-33-26(21)39-3/h4-7,10-11,13-15,17H,8-9,12H2,1-3H3
InChIKeyInChI1.06KCBWAFJCKVKYHO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6nc(cn6C(C)C)C(F)(F)F)c4n3
SMILESCACTVS3.385COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6nc(cn6C(C)C)C(F)(F)F)c4n3
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)n1cc(nc1c2ccc(cc2)Cn3c4c(cnc(n4)c5c(ncnc5OC)C6CC6)cn3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CC(C)n1cc(nc1c2ccc(cc2)Cn3c4c(cnc(n4)c5c(ncnc5OC)C6CC6)cn3)C(F)(F)F

224572

件を2024-09-04に公開中

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