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概要配置情報関連するPDBエントリー

YK4

概要
表記:4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
組成式:C22 H23 Br N6 O2
電荷:0
化学式量:483.361 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.014-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
OpenEye OEToolkits2.0.74-[(2-bromophenyl)amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]pyrimidine-5-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
SMILESACDLabs12.01Brc1ccccc1Nc1nc(ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC
InChIInChI1.03InChI=1S/C22H23BrN6O2/c1-29-8-7-13-10-19(31-2)18(9-14(13)12-29)27-22-25-11-15(20(24)30)21(28-22)26-17-6-4-3-5-16(17)23/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyInChI1.03SDKKHBKWXKHEHO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4ccccc4Br)n3
SMILESCACTVS3.385COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4ccccc4Br)n3
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4Br)C(=O)N)OC
SMILESOpenEye OEToolkits2.0.7CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4Br)C(=O)N)OC

223532

件を2024-08-07に公開中

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