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概要配置情報関連するPDBエントリー

MR9

概要
表記:4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2-YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
組成式:C29 H27 F3 N6 O3
電荷:0
化学式量:564.558 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.044-methyl-3-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
OpenEye OEToolkits1.5.04-methyl-3-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04FC(F)(F)c2cc(c(N1CCOCC1)cc2)NC(=O)c5ccc(c(Oc4ncccc4c3nc(ncc3)NC)c5)C
SMILES_CANONICALCACTVS3.341CNc1nccc(n1)c2cccnc2Oc3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
SMILESCACTVS3.341CNc1nccc(n1)c2cccnc2Oc3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1Oc2c(cccn2)c3ccnc(n3)NC)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1Oc2c(cccn2)c3ccnc(n3)NC)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
InChIInChI1.03InChI=1S/C29H27F3N6O3/c1-18-5-6-19(16-25(18)41-27-21(4-3-10-34-27)22-9-11-35-28(33-2)37-22)26(39)36-23-17-20(29(30,31)32)7-8-24(23)38-12-14-40-15-13-38/h3-11,16-17H,12-15H2,1-2H3,(H,36,39)(H,33,35,37)
InChIKeyInChI1.03HHKWHHAJTWLRKG-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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