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概要配置情報関連するPDBエントリー

GKB

概要
表記:(2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide
組成式:C25 H21 F3 N6 O
電荷:0
化学式量:478.469 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(2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide

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/C25H21F3N6O/c1-15-12-34(14-31-15)23-8-19(25(26,27)28)7-21(9-23)33-24(35)17-3-2-16-5-20(6-18(16)4-17)32-22-10-29-13-30-11-22/h2-4,7-14,20,32H,5-6H2,1H3,(H,33,35)/t20-/m1/s1
InChIKeyInChI1.03XFLAQLCDMJRPFH-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385Cc1cn(cn1)c2cc(NC(=O)c3ccc4C[C@H](Cc4c3)Nc5cncnc5)cc(c2)C(F)(F)F
SMILESCACTVS3.385Cc1cn(cn1)c2cc(NC(=O)c3ccc4C[CH](Cc4c3)Nc5cncnc5)cc(c2)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3ccc4c(c3)C[C@@H](C4)Nc5cncnc5)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3ccc4c(c3)CC(C4)Nc5cncnc5)C(F)(F)F

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件を2024-07-17に公開中

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