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概要配置情報関連するPDBエントリー

UN8

概要
表記:N-(4-{[3-BUTYL-1-(2-FLUOROBENZYL)-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]METHYL}PHENYL)-1-METHYL-1H-IMIDAZOLE-4-SULFONAMIDE
組成式:C27 H28 F N7 O4 S
電荷:0
化学式量:565.619 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N-(4-{[3-butyl-1-(2-fluorobenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}phenyl)-1-methyl-1H-imidazole-4-sulfonamide
OpenEye OEToolkits1.5.0N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methyl-imidazole-4-sulfonamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=S(=O)(c1ncn(c1)C)Nc2ccc(cc2)Cc4nc3N(C(=O)N(C(=O)c3n4)Cc5ccccc5F)CCCC
SMILES_CANONICALCACTVS3.341CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(N[S](=O)(=O)c5cn(C)cn5)cc4)nc13
SMILESCACTVS3.341CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(N[S](=O)(=O)c5cn(C)cn5)cc4)nc13
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NS(=O)(=O)c4cn(cn4)C)C(=O)N(C1=O)Cc5ccccc5F
SMILESOpenEye OEToolkits1.5.0CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NS(=O)(=O)c4cn(cn4)C)C(=O)N(C1=O)Cc5ccccc5F
InChIInChI1.03InChI=1S/C27H28FN7O4S/c1-3-4-13-34-25-24(26(36)35(27(34)37)15-19-7-5-6-8-21(19)28)30-22(31-25)14-18-9-11-20(12-10-18)32-40(38,39)23-16-33(2)17-29-23/h5-12,16-17,32H,3-4,13-15H2,1-2H3,(H,30,31)
InChIKeyInChI1.03OWJCXBGUTOMZTE-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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