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概要配置情報関連するPDBエントリー

88M

概要
表記:5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
組成式:C22 H24 F2 N2 O5 S
電荷:0
化学式量:466.498 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.015-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
OpenEye OEToolkits2.0.65-[2-[2,4-bis(fluoranyl)phenoxy]-5-[[ethyl-bis(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]-4-ethoxy-1-methyl-pyridin-2-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1cc(c(cc1NS(CC)(O)O)C2=CN(C(C=C2OCC)=O)C)Oc3ccc(cc3F)F
InChIInChI1.03InChI=1S/C22H24F2N2O5S/c1-4-30-21-12-22(27)26(3)13-17(21)16-11-15(25-32(28,29)5-2)7-9-19(16)31-20-8-6-14(23)10-18(20)24/h6-13,25,28-29H,4-5H2,1-3H3
InChIKeyInChI1.03JZIKIYOQVHKWKM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOC1=CC(=O)N(C)C=C1c2cc(N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F
SMILESCACTVS3.385CCOC1=CC(=O)N(C)C=C1c2cc(N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F
SMILES_CANONICALOpenEye OEToolkits2.0.6CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F)NS(CC)(O)O)C
SMILESOpenEye OEToolkits2.0.6CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F)NS(CC)(O)O)C

224931

件を2024-09-11に公開中

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