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概要配置情報関連するPDBエントリー

7TJ

概要
表記:N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE
組成式:C28 H22 Cl F3 N4 O4
電荷:0
化学式量:570.947 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-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-(4-{[(trifluoroacetyl)amino]methyl}benzyl)benzamide
OpenEye OEToolkits1.7.6N-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-N-[[4-[[2,2,2-tris(fluoranyl)ethanoylamino]methyl]phenyl]methyl]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
SMILESACDLabs12.01Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(cc2)CNC(=O)C(F)(F)F)cc3)c(cn4)C
InChIInChI1.03InChI=1S/C28H22ClF3N4O4/c1-16-13-34-27(29)35-24(16)19-6-8-20(9-7-19)36(25(39)22-11-10-21(37)12-23(22)38)15-18-4-2-17(3-5-18)14-33-26(40)28(30,31)32/h2-13,37-38H,14-15H2,1H3,(H,33,40)
InChIKeyInChI1.03JGLCKAMQSKRYAP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O)c4ccc(O)cc4O
SMILESCACTVS3.385Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O)c4ccc(O)cc4O
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)(F)F)C(=O)c4ccc(cc4O)O)Cl
SMILESOpenEye OEToolkits1.7.6Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)(F)F)C(=O)c4ccc(cc4O)O)Cl

223532

件を2024-08-07に公開中

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