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概要配置情報関連するPDBエントリー

11F

概要
表記:5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
別名:2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine
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
ACDLabs10.045-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
OpenEye OEToolkits1.5.05-[(3S)-3-(3-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
SMILESACDLabs10.04C(#CC(c2ccc(c1ccccc1)c(OC)c2)C)c3c(nc(nc3C)N)N
SMILES_CANONICALCACTVS3.341COc1cc(ccc1c2ccccc2)[C@H](C)C#Cc3c(C)nc(N)nc3N
SMILESCACTVS3.341COc1cc(ccc1c2ccccc2)[CH](C)C#Cc3c(C)nc(N)nc3N
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(c(nc(n1)N)N)C#C[C@@H](C)c2ccc(c(c2)OC)c3ccccc3
SMILESOpenEye OEToolkits1.5.0Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(c(c2)OC)c3ccccc3
InChIInChI1.03InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1
InChIKeyInChI1.03YYCPXVRHQUEVAW-CQSZACIVSA-N

225399

件を2024-09-25に公開中

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