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概要配置情報関連するPDBエントリー

9HJ

概要
表記:6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
組成式:C20 H31 N5 O2
電荷:0
化学式量:373.492 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.016,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
OpenEye OEToolkits2.0.66,7-dimethoxy-~{N}2-methyl-~{N}4-(1-methylpiperidin-4-yl)-~{N}2-propyl-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
SMILESACDLabs12.01c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(C)CC3)N(C)CCC
InChIInChI1.03InChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)
InChIKeyInChI1.03RCWUUMJJJVFQSV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
SMILESCACTVS3.385CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC
SMILESOpenEye OEToolkits2.0.6CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC

222415

件を2024-07-10に公開中

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