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概要配置情報関連するPDBエントリー

PD5

概要
表記:1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
別名:1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
組成式:C22 H20 F3 N7 O
電荷:0
化学式量:455.436 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.041-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits1.5.01-[4-(4-amino-1-propan-2-yl-pyrazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(c3nn(c2ncnc(c23)N)C(C)C)cc4
SMILES_CANONICALCACTVS3.341CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14
SMILESCACTVS3.341CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)Nc4cccc(c4)C(F)(F)F)c(ncn2)N
SMILESOpenEye OEToolkits1.5.0CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)Nc4cccc(c4)C(F)(F)F)c(ncn2)N
InChIInChI1.03InChI=1S/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)
InChIKeyInChI1.03LEERPLGXOHLQPF-UHFFFAOYSA-N

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件を2024-07-17に公開中

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