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概要配置情報関連するPDBエントリー

H5U

概要
表記:N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
組成式:C24 H26 F N3 O6 S2
電荷:0
化学式量:535.608 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-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
OpenEye OEToolkits1.5.0N-[[3-[(5S)-5-tert-butyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5H-pyrrol-3-yl]-1,1-dioxo-1,2-benzothiazol-7-yl]methyl]methanesulfonamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Fc1ccc(cc1)CN4C(=O)C(C3=NS(=O)(=O)c2c(cccc23)CNS(=O)(=O)C)=C(O)C4C(C)(C)C
SMILES_CANONICALCACTVS3.341CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34
SMILESCACTVS3.341CC(C)(C)[CH]1N(Cc2ccc(F)cc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(cc2)F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)(=O)C)O
SMILESOpenEye OEToolkits1.5.0CC(C)(C)C1C(=C(C(=O)N1Cc2ccc(cc2)F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)(=O)C)O
InChIInChI1.03InChI=1S/C24H26FN3O6S2/c1-24(2,3)22-20(29)18(23(30)28(22)13-14-8-10-16(25)11-9-14)19-17-7-5-6-15(12-26-35(4,31)32)21(17)36(33,34)27-19/h5-11,22,26,29H,12-13H2,1-4H3/t22-/m1/s1
InChIKeyInChI1.03ZMOVBEOGACXUBZ-JOCHJYFZSA-N

223790

件を2024-08-14に公開中

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