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概要配置情報関連するPDBエントリー

5WB

概要
表記:5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
別名:(S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine
組成式:C18 H22 N4 O4
電荷:0
化学式量:358.392 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs11.025-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
OpenEye OEToolkits1.6.15-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-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
SMILESACDLabs11.02C(#CC(OC)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N
SMILES_CANONICALCACTVS3.352CO[C@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
SMILESCACTVS3.352CO[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1c(c(nc(n1)N)N)C#C[C@H](c2cc(c(c(c2)OC)OC)OC)OC
SMILESOpenEye OEToolkits1.7.0Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)OC
InChIInChI1.03InChI=1S/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)/t13-/m1/s1
InChIKeyInChI1.03WGUCJULKGMTPOP-CYBMUJFWSA-N

225399

件を2024-09-25に公開中

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