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概要配置情報関連するPDBエントリー

34M

概要
表記:3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole
組成式:C20 H19 N5 O3 S
電荷:0
化学式量:409.462 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-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole
OpenEye OEToolkits1.7.23-(4-methoxyphenyl)-5-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01n1c(onc1c2ccc(OC)cc2)CSc4nnc(n4c3ccc(OC)cc3)C
InChIInChI1.03InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
InChIKeyInChI1.03LQZSHPITKSPDLC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1ccc(cc1)n2c(C)nnc2SCc3onc(n3)c4ccc(OC)cc4
SMILESCACTVS3.370COc1ccc(cc1)n2c(C)nnc2SCc3onc(n3)c4ccc(OC)cc4
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1nnc(n1c2ccc(cc2)OC)SCc3nc(no3)c4ccc(cc4)OC
SMILESOpenEye OEToolkits1.7.2Cc1nnc(n1c2ccc(cc2)OC)SCc3nc(no3)c4ccc(cc4)OC

224572

件を2024-09-04に公開中

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