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概要配置情報関連するPDBエントリー

5KW

概要
表記:2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide
組成式:C23 H24 Cl2 N6 O2
電荷:0
化学式量:487.382 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide
OpenEye OEToolkits1.9.22-chloranyl-N-[2-[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CN1CCN(CC1)c2ccc(cc2)Nc4ncc(Cl)c(Oc3ccccc3NC(CCl)=O)n4
InChIInChI1.03InChI=1S/C23H24Cl2N6O2/c1-30-10-12-31(13-11-30)17-8-6-16(7-9-17)27-23-26-15-18(25)22(29-23)33-20-5-3-2-4-19(20)28-21(32)14-24/h2-9,15H,10-14H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyInChI1.03NQUKOQARFOAHTI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2
SMILES_CANONICALOpenEye OEToolkits1.9.2CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)CCl)Cl
SMILESOpenEye OEToolkits1.9.2CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)CCl)Cl

227344

件を2024-11-13に公開中

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