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概要配置情報関連するPDBエントリー

E0X

概要
表記:~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide
組成式:C23 H15 Cl F2 N4 O3
電荷:0
化学式量:468.84 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.7~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-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
InChIInChI1.03InChI=1S/C23H15ClF2N4O3/c24-20-19(7-8-29-22(20)27)33-18-6-5-14(9-17(18)26)30-23(32)16-11-28-10-15(21(16)31)12-1-3-13(25)4-2-12/h1-11H,(H2,27,29)(H,28,31)(H,30,32)
InChIKeyInChI1.03PDYXPCKITKHFOZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl
SMILESCACTVS3.385Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1C2=CNC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N)F
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C2=CNC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N)F

222415

件を2024-07-10に公開中

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