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概要配置情報関連するPDBエントリー

ONG

概要
表記:{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone
組成式:C23 H19 N O4 S
電荷:0
化学式量:405.466 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{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone
OpenEye OEToolkits2.0.7[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-oxidanyl-phenyl]-(1,3-dihydroisoindol-2-yl)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
SMILESACDLabs12.01c54CN(C(c1cc(c(cc1)O)Sc2cc3c(cc2)OCCO3)=O)Cc4cccc5
InChIInChI1.03InChI=1S/C23H19NO4S/c25-19-7-5-15(23(26)24-13-16-3-1-2-4-17(16)14-24)11-22(19)29-18-6-8-20-21(12-18)28-10-9-27-20/h1-8,11-12,25H,9-10,13-14H2
InChIKeyInChI1.03GNTZGEZCMHJEGG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(cc1Sc2ccc3OCCOc3c2)C(=O)N4Cc5ccccc5C4
SMILESCACTVS3.385Oc1ccc(cc1Sc2ccc3OCCOc3c2)C(=O)N4Cc5ccccc5C4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)CN(C2)C(=O)c3ccc(c(c3)Sc4ccc5c(c4)OCCO5)O
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)CN(C2)C(=O)c3ccc(c(c3)Sc4ccc5c(c4)OCCO5)O

256158

件を2026-07-08に公開中

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