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概要配置情報関連するPDBエントリー

287

概要
表記:4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
組成式:C25 H26 N6 O3
電荷:0
化学式量:458.512 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.044-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
OpenEye OEToolkits1.5.04-[[5-(methoxycarbamoyl)-2-methyl-phenyl]amino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[5,1-f][1,2,4]triazine-6-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
SMILESACDLabs10.04O=C(NOC)c1cc(c(cc1)C)Nc2ncnn3c2c(c(c3)C(=O)NC(c4ccccc4)C)C
SMILES_CANONICALCACTVS3.341CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1
SMILESCACTVS3.341CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[CH](C)c4ccccc4)c(C)c23)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)N[C@@H](C)c4ccccc4)C)C(=O)NOC
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)NC(C)c4ccccc4)C)C(=O)NOC
InChIInChI1.03InChI=1S/C25H26N6O3/c1-15-10-11-19(24(32)30-34-4)12-21(15)29-23-22-16(2)20(13-31(22)27-14-26-23)25(33)28-17(3)18-8-6-5-7-9-18/h5-14,17H,1-4H3,(H,28,33)(H,30,32)(H,26,27,29)/t17-/m0/s1
InChIKeyInChI1.03STNJCYKOXYBBIA-KRWDZBQOSA-N

223532

件を2024-08-07に公開中

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