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概要配置情報関連するPDBエントリー

585

概要
表記:6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
組成式:C22 H23 F N6 O5
電荷:0
化学式量:470.454 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.046-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
OpenEye OEToolkits1.5.06-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[2,3-e][1,4]oxazin-3-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Fc1cnc(nc1Nc2nc3NC(=O)C(Oc3cc2)(C)C)Nc4cc(OC)c(OC)c(OC)c4
SMILES_CANONICALCACTVS3.341COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
SMILESCACTVS3.341COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)F)O1)C
SMILESOpenEye OEToolkits1.5.0CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)F)O1)C
InChIInChI1.03InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
InChIKeyInChI1.03NHHQJBCNYHBUSI-UHFFFAOYSA-N

221051

件を2024-06-12に公開中

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