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概要配置情報関連するPDBエントリー

320

概要
表記:2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
組成式:C22 H16 F2 N4 O3
電荷:0
化学式量:422.384 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.042-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
OpenEye OEToolkits1.5.02-(4-fluorophenyl)-N-[[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl]ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Fc1ccc(cc1)CC(=O)NC(=O)Nc4ccc(Oc2ccnc3c2ccn3)c(F)c4
SMILES_CANONICALCACTVS3.341Fc1ccc(CC(=O)NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc1
SMILESCACTVS3.341Fc1ccc(CC(=O)NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc[nH]4)F
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc[nH]4)F
InChIInChI1.03InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
InChIKeyInChI1.03BMPOCDJEXAXXEZ-UHFFFAOYSA-N

223532

件を2024-08-07に公開中

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