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概要配置情報関連するPDBエントリー

91D

概要
表記:N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
組成式:C26 H30 Cl F N6 O2
電荷:0
化学式量:513.007 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~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
OpenEye OEToolkits2.0.63-[[6-chloranyl-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-~{N},~{N}-dimethyl-propanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c4c1c(nc(NCCC(=O)N(C)C)nc1N2CCN(CC2)C(=O)CC)cc(c3c(F)cccc3)c4Cl
InChIInChI1.03InChI=1S/C26H30ClFN6O2/c1-4-23(35)33-11-13-34(14-12-33)25-19-15-20(27)18(17-7-5-6-8-21(17)28)16-22(19)30-26(31-25)29-10-9-24(36)32(2)3/h5-8,15-16H,4,9-14H2,1-3H3,(H,29,30,31)
InChIKeyInChI1.03KQSULURPARMUKT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4ccccc4F
SMILESCACTVS3.385CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4ccccc4F
SMILES_CANONICALOpenEye OEToolkits2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4ccccc4F)Cl
SMILESOpenEye OEToolkits2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4ccccc4F)Cl

224201

件を2024-08-28に公開中

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