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概要配置情報関連するPDBエントリー

6G3

概要
表記:N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea
組成式:C27 H23 F3 N6 O
電荷:0
化学式量:504.506 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits2.0.41-[4-(8-azanyl-3-propan-2-yl-imidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl]-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
SMILESACDLabs12.01c2nc(c1c(nc(C(C)C)n1c2)c3ccc(c4ccccc34)NC(Nc5cc(ccc5)C(F)(F)F)=O)N
InChIInChI1.03InChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37)
InChIKeyInChI1.03MEJKZYOOTMLMBA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)c1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc24)c5n1ccnc5N
SMILESCACTVS3.385CC(C)c1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc24)c5n1ccnc5N
SMILES_CANONICALOpenEye OEToolkits2.0.4CC(C)c1nc(c2n1ccnc2N)c3ccc(c4c3cccc4)NC(=O)Nc5cccc(c5)C(F)(F)F
SMILESOpenEye OEToolkits2.0.4CC(C)c1nc(c2n1ccnc2N)c3ccc(c4c3cccc4)NC(=O)Nc5cccc(c5)C(F)(F)F

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件を2024-07-10に公開中

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