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概要配置情報関連するPDBエントリー

7KZ

概要
表記:N4-(1-methylpiperidin-4-yl)-N2-hexyl-6,7-dimethoxyquinazoline-2,4-diamine
別名:N~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
組成式:C22 H35 N5 O2
電荷:0
化学式量:401.546 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~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
OpenEye OEToolkits2.0.6~{N}2-hexyl-6,7-dimethoxy-~{N}4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

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(CCCC)CNc3nc(NC1CCN(C)CC1)c2cc(c(OC)cc2n3)OC
InChIInChI1.03InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)
InChIKeyInChI1.03ZYNUWSFRZCRKSN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCCCNc1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
SMILESCACTVS3.385CCCCCCNc1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC
SMILESOpenEye OEToolkits2.0.6CCCCCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC

223532

件を2024-08-07に公開中

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