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概要配置情報関連するPDBエントリー

LB7

概要
表記:6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
組成式:C20 H22 N8 O3
電荷:0
化学式量:422.44 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.016-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
OpenEye OEToolkits2.0.76-(cyclopropylcarbonylamino)-4-[[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino]-~{N}-methyl-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
SMILESACDLabs12.01C(Nc1nnc(c(c1)Nc3c(c(c2nn(C)cn2)ccc3)OC)C(NC)=O)(C4CC4)=O
InChIInChI1.03InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
InChIKeyInChI1.03BZZKEPGENYLQSC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ncn(C)n4)c3OC
SMILESCACTVS3.385CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ncn(C)n4)c3OC
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncn(n4)C
SMILESOpenEye OEToolkits2.0.7CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncn(n4)C

222415

件を2024-07-10に公開中

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