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概要配置情報関連するPDBエントリー

TIE

概要
表記:(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
組成式:C26 H28 N6 O S
電荷:0
化学式量:472.605 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
OpenEye OEToolkits2.0.7(3~{R})-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-~{N}-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1
InChIInChI1.06InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m1/s1
InChIKeyInChI1.06VWUOWUZLQDJSCV-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385CSc1ccc(CNC(=O)[C@@H]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1
SMILESCACTVS3.385CSc1ccc(CNC(=O)[CH]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1)n2cc3c(n2)ncnc3N4CCC[C@H](C4)C(=O)NCc5ccc(cc5)SC
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1)n2cc3c(n2)ncnc3N4CCCC(C4)C(=O)NCc5ccc(cc5)SC

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件を2024-07-10に公開中

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