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概要配置情報関連するPDBエントリー

R43

概要
表記:(4S)-6-chloro-2-(3-cyanoazetidine-1-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
組成式:C23 H20 Cl N5 O3 S
電荷:0
化学式量:481.955 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(4S)-6-chloro-2-(3-cyanoazetidine-1-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-2-(3-cyanoazetidin-1-yl)sulfonyl-~{N}-isoquinolin-4-yl-3,4-dihydro-1~{H}-isoquinoline-4-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
SMILESACDLabs12.01N#CC1CN(C1)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C23H20ClN5O3S/c24-18-6-5-17-13-29(33(31,32)28-11-15(8-25)12-28)14-21(20(17)7-18)23(30)27-22-10-26-9-16-3-1-2-4-19(16)22/h1-7,9-10,15,21H,11-14H2,(H,27,30)/t21-/m1/s1
InChIKeyInChI1.06JMLGBOOPVUWCHB-OAQYLSRUSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CC(C5)C#N
SMILESCACTVS3.385Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CC(C5)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CC(C5)C#N
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CC(C5)C#N

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件を2024-07-24に公開中

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