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概要配置情報関連するPDBエントリー

IHZ

概要
表記:5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
組成式:C21 H17 F3 N4 O2
電荷:0
化学式量:414.38 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.045-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
OpenEye OEToolkits1.5.05-[[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]amino]pyridine-3-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
SMILESACDLabs10.04FC(F)(F)c1cccc(c1)NC(=O)c2cc(c(cc2)C)Nc3cc(cnc3)C(=O)N
SMILES_CANONICALCACTVS3.341Cc1ccc(cc1Nc2cncc(c2)C(N)=O)C(=O)Nc3cccc(c3)C(F)(F)F
SMILESCACTVS3.341Cc1ccc(cc1Nc2cncc(c2)C(N)=O)C(=O)Nc3cccc(c3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1Nc2cc(cnc2)C(=O)N)C(=O)Nc3cccc(c3)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1Nc2cc(cnc2)C(=O)N)C(=O)Nc3cccc(c3)C(F)(F)F
InChIInChI1.03InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)
InChIKeyInChI1.03SAAYRHKJHDIDPH-UHFFFAOYSA-N

224931

件を2024-09-11に公開中

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