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概要配置情報関連するPDBエントリー

55V

概要
表記:6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
別名:2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine
組成式:C19 H24 N4 O3
電荷:0
化学式量:356.419 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.046-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits1.5.06-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]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(c1cc(OC)c(OC)c(OC)c1)(C)C)c2c(nc(nc2C)N)N
SMILES_CANONICALCACTVS3.341COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N
SMILESCACTVS3.341COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC
SMILESOpenEye OEToolkits1.5.0Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC
InChIInChI1.03InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
InChIKeyInChI1.03FJNFXXGWYVMQNA-UHFFFAOYSA-N

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件を2024-07-17に公開中

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