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概要配置情報関連するPDBエントリー

OJL

概要
表記:3-[(6,7-dimethoxyquinazolin-4-yl)oxy]-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methylbenzamide
組成式:C32 H34 F3 N5 O4
電荷:0
化学式量:609.639 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.013-[(6,7-dimethoxyquinazolin-4-yl)oxy]-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methylbenzamide
OpenEye OEToolkits2.0.73-(6,7-dimethoxyquinazolin-4-yl)oxy-~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-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
SMILESACDLabs12.01CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc54)c3)cc2C(F)(F)F)CC1
InChIInChI1.03InChI=1S/C32H34F3N5O4/c1-5-39-10-12-40(13-11-39)18-22-8-9-23(15-25(22)32(33,34)35)38-30(41)21-7-6-20(2)27(14-21)44-31-24-16-28(42-3)29(43-4)17-26(24)36-19-37-31/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,38,41)
InChIKeyInChI1.03AMHWQBGAKJESFB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F
SMILESCACTVS3.385CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3ccc(c(c3)Oc4c5cc(c(cc5ncn4)OC)OC)C
SMILESOpenEye OEToolkits2.0.7CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3ccc(c(c3)Oc4c5cc(c(cc5ncn4)OC)OC)C

223532

件を2024-08-07に公開中

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