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概要配置情報関連するPDBエントリー

B80

概要
表記:N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
組成式:C22 H23 F N4 O6 S2
電荷:0
化学式量:522.57 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs11.02N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
OpenEye OEToolkits1.6.1N-[3-[(2S)-2-ethyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-7-yl]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
SMILESACDLabs11.02Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)N3)=C(O)CC4CC
SMILES_CANONICALCACTVS3.352CC[C@H]1CC(=C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O
SMILESCACTVS3.352CC[CH]1CC(=C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O
SMILES_CANONICALOpenEye OEToolkits1.7.0CC[C@H]1CC(=C(C(=O)N1Cc2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C)O
SMILESOpenEye OEToolkits1.7.0CCC1CC(=C(C(=O)N1Cc2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C)O
InChIInChI1.03InChI=1S/C22H23FN4O6S2/c1-3-16-11-18(28)20(22(29)27(16)12-13-4-6-14(23)7-5-13)21-24-17-9-8-15(25-34(2,30)31)10-19(17)35(32,33)26-21/h4-10,16,25,28H,3,11-12H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyInChI1.03GOKCBBJQDMIWKP-INIZCTEOSA-N

226262

件を2024-10-16に公開中

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