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概要配置情報関連するPDBエントリー

7DJ

概要
表記:N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
組成式:C18 H18 F4 N6 O3
電荷:0
化学式量:442.368 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
OpenEye OEToolkits2.0.68-(methylamino)-~{N}-[(2~{R})-2-methyl-2,3-bis(oxidanyl)propyl]-6-[[2,3,5,6-tetrakis(fluoranyl)phenyl]amino]imidazo[1,2-b]pyridazine-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
SMILESACDLabs12.01c1(c(c(F)c(cc1F)F)Nc2cc(c3n(n2)c(cn3)C(NCC(C)(O)CO)=O)NC)F
InChIInChI1.03InChI=1S/C18H18F4N6O3/c1-18(31,7-29)6-25-17(30)11-5-24-16-10(23-2)4-12(27-28(11)16)26-15-13(21)8(19)3-9(20)14(15)22/h3-5,23,29,31H,6-7H2,1-2H3,(H,25,30)(H,26,27)/t18-/m1/s1
InChIKeyInChI1.03HNSFAKGAIZARCR-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C@@](C)(O)CO
SMILESCACTVS3.385CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C](C)(O)CO
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@@](CNC(=O)c1cnc2n1nc(cc2NC)Nc3c(c(cc(c3F)F)F)F)(CO)O
SMILESOpenEye OEToolkits2.0.6CC(CNC(=O)c1cnc2n1nc(cc2NC)Nc3c(c(cc(c3F)F)F)F)(CO)O

223532

件を2024-08-07に公開中

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