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概要配置情報関連するPDBエントリー

ONJ

概要
表記:(1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone
組成式:C23 H21 N O2 S
電荷:0
化学式量:375.483 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone
OpenEye OEToolkits2.0.71,3-dihydroisoindol-2-yl-[3-(3,4-dimethylphenyl)sulfanyl-4-oxidanyl-phenyl]methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1(cc(c(cc1)O)Sc2cc(c(cc2)C)C)C(N3Cc4c(C3)cccc4)=O
InChIInChI1.03InChI=1S/C23H21NO2S/c1-15-7-9-20(11-16(15)2)27-22-12-17(8-10-21(22)25)23(26)24-13-18-5-3-4-6-19(18)14-24/h3-12,25H,13-14H2,1-2H3
InChIKeyInChI1.03AXEQZLWHIYQNKM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3)cc1C
SMILESCACTVS3.385Cc1ccc(Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3)cc1C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1C)Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C)Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3

225399

件を2024-09-25に公開中

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