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概要配置情報関連するPDBエントリー

3SR

概要
表記:8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
組成式:C22 H30 N6 O4
電荷:0
化学式量:442.511 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.018-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits1.9.28-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(N3CCN(Cc2nc1N(C(=O)N(C(=O)c1n2CCC(C)C)C)C)CC3)c4occc4
InChIInChI1.03InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
InChIKeyInChI1.03AGUUKKXWABRVBZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)CCn1c(CN2CCN(CC2)C(=O)c3occc3)nc4N(C)C(=O)N(C)C(=O)c14
SMILESCACTVS3.385CC(C)CCn1c(CN2CCN(CC2)C(=O)c3occc3)nc4N(C)C(=O)N(C)C(=O)c14
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)c4ccco4
SMILESOpenEye OEToolkits1.9.2CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)c4ccco4

223532

件を2024-08-07に公開中

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