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概要配置情報関連するPDBエントリー

2LL

概要
表記:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole
組成式:C26 H30 N4 O2
電荷:0
化学式量:430.542 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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole
OpenEye OEToolkits1.7.64-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]ethyl]morpholine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O1CCN(CC1)CCn2c5c(nc2CCc3ccccc3)cc(c4c(onc4C)C)cc5
InChIInChI1.03InChI=1S/C26H30N4O2/c1-19-26(20(2)32-28-19)22-9-10-24-23(18-22)27-25(11-8-21-6-4-3-5-7-21)30(24)13-12-29-14-16-31-17-15-29/h3-7,9-10,18H,8,11-17H2,1-2H3
InChIKeyInChI1.03ZVYCZICBBIUVHC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
SMILESCACTVS3.385Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5
SMILESOpenEye OEToolkits1.7.6Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5

227344

件を2024-11-13に公開中

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