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概要配置情報関連するPDBエントリー

2PD

概要
表記:5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
別名:5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
組成式:C23 H24 N4 O5 S
電荷:0
化学式量:468.525 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.045-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
OpenEye OEToolkits1.5.05-hydroxy-4-(7-methoxy-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-3-yl)-2-(3-methylbutyl)-6-phenyl-pyridazin-3-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
SMILESACDLabs10.04O=C4N(N=C(c1ccccc1)C(O)=C4C3=Nc2c(cc(OC)cc2)S(=O)(=O)N3)CCC(C)C
SMILES_CANONICALCACTVS3.341COc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4
SMILESCACTVS3.341COc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)CCN1C(=O)C(=C(C(=N1)c2ccccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OC
SMILESOpenEye OEToolkits1.5.0CC(C)CCN1C(=O)C(=C(C(=N1)c2ccccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OC
InChIInChI1.03InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)
InChIKeyInChI1.03HTTWNUWLEOXVKB-UHFFFAOYSA-N

223532

件を2024-08-07に公開中

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