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概要配置情報関連するPDBエントリー

GK3

概要
表記:N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide
組成式:C24 H18 N4 O2
電荷:0
化学式量:394.425 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-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide
OpenEye OEToolkits1.5.0N-(3-cyanophenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04N#Cc1cccc(c1)NC(=O)c4ccc(c3cc(c2nnc(o2)C)ccc3C)cc4
SMILES_CANONICALCACTVS3.341Cc1oc(nn1)c2ccc(C)c(c2)c3ccc(cc3)C(=O)Nc4cccc(c4)C#N
SMILESCACTVS3.341Cc1oc(nn1)c2ccc(C)c(c2)c3ccc(cc3)C(=O)Nc4cccc(c4)C#N
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1c2ccc(cc2)C(=O)Nc3cccc(c3)C#N)c4nnc(o4)C
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1c2ccc(cc2)C(=O)Nc3cccc(c3)C#N)c4nnc(o4)C
InChIInChI1.03InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
InChIKeyInChI1.03PMMLSQFPBFKLHH-UHFFFAOYSA-N

223532

件を2024-08-07に公開中

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