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概要配置情報関連するPDBエントリー

1FN

概要
表記:1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
組成式:C25 H16 F2 N4 O3
電荷:0
化学式量:458.416 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.041-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
OpenEye OEToolkits1.5.01-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-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
SMILESACDLabs10.04Fc1ccc(cc1)N2C=CC=C(C2=O)C(=O)Nc5ccc(Oc3ccnc4c3ccn4)c(F)c5
SMILES_CANONICALCACTVS3.341Fc1ccc(cc1)N2C=CC=C(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)C2=O
SMILESCACTVS3.341Fc1ccc(cc1)N2C=CC=C(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)C2=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1N2C=CC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc[nH]5)F
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1N2C=CC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc[nH]5)F
InChIInChI1.03InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)
InChIKeyInChI1.03OBSFXHDOLBYWRJ-UHFFFAOYSA-N

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件を2024-07-17に公開中

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