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概要配置情報関連するPDBエントリー

4BK

概要
表記:N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide
組成式:C24 H29 N5 O5 S
電荷:0
化学式量:499.583 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide
OpenEye OEToolkits1.9.2N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxidanylidene-benzimidazol-5-yl]-1,2-dimethyl-imidazole-4-sulfonamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=S(=O)(c1nc(n(c1)C)C)Nc3cc4c(cc3Oc2cccc(OCC(C)C)c2)N(C(=O)N4C)C
InChIInChI1.03InChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3
InChIKeyInChI1.03QYVGOEVQCUQELI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)COc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4cn(C)c(C)n4)c1
SMILESCACTVS3.385CC(C)COc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4cn(C)c(C)n4)c1
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1nc(cn1C)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OCC(C)C)N(C(=O)N3C)C
SMILESOpenEye OEToolkits1.9.2Cc1nc(cn1C)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OCC(C)C)N(C(=O)N3C)C

227344

件を2024-11-13に公開中

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