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概要配置情報関連するPDBエントリー

G7W

概要
表記:(~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide
組成式:C25 H20 F4 N6 O2
電荷:0
化学式量:512.459 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.6(~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide

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/C25H20F4N6O2/c1-13(2)35-24-21(23(30)31-12-32-24)22(34-35)14-3-6-16(7-4-14)33-20(37)10-9-19(36)15-5-8-18(26)17(11-15)25(27,28)29/h3-13H,1-2H3,(H,33,37)(H2,30,31,32)/b10-9+
InChIKeyInChI1.03UNZLHTLRBOOXGC-MDZDMXLPSA-N
SMILES_CANONICALCACTVS3.385CC(C)n1nc(c2ccc(NC(=O)\C=C\C(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14
SMILESCACTVS3.385CC(C)n1nc(c2ccc(NC(=O)C=CC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)/C=C/C(=O)c4ccc(c(c4)C(F)(F)F)F)c(ncn2)N
SMILESOpenEye OEToolkits2.0.6CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)C=CC(=O)c4ccc(c(c4)C(F)(F)F)F)c(ncn2)N

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件を2024-07-10に公開中

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