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概要配置情報関連するPDBエントリー

18H

概要
表記:5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
別名:5-[(3S)-3-(3-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
組成式:C22 H22 N4 O
電荷:0
化学式量:358.436 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-[(3S)-3-(3-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
OpenEye OEToolkits1.7.65-[(3S)-3-(2-methoxy-4-phenyl-phenyl)but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(#CC(c2ccc(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N
InChIInChI1.03InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
InChIKeyInChI1.03DATCFVVEPPDLRQ-AWEZNQCLSA-N
SMILES_CANONICALCACTVS3.370COc1cc(ccc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3
SMILESCACTVS3.370COc1cc(ccc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(cc2OC)c3ccccc3
SMILESOpenEye OEToolkits1.7.6Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(cc2OC)c3ccccc3

223790

件を2024-08-14に公開中

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