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概要配置情報関連するPDBエントリー

1R0

概要
表記:6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
組成式:C25 H23 N5 O
電荷:0
化学式量:409.483 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.016-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits1.7.66-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxy-phenyl)prop-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
SMILESACDLabs12.01n4c(c(C#CCc3cc(c2c1ccncc1ccc2)cc(OC)c3)c(nc4N)N)CC
InChIInChI1.03InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30)
InChIKeyInChI1.03IZQBFFXMDOOSIE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3cccc4cnccc34
SMILESCACTVS3.370CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3cccc4cnccc34
SMILES_CANONICALOpenEye OEToolkits1.7.6CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cccc4c3ccnc4
SMILESOpenEye OEToolkits1.7.6CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cccc4c3ccnc4

224931

件を2024-09-11に公開中

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