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概要配置情報関連するPDBエントリー

RRU

概要
表記:1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
組成式:C26 H23 Cl N4 O3 S
電荷:0
化学式量:507.004 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.011-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
OpenEye OEToolkits2.0.71-[[(4~{S})-6-chloranyl-1'-isoquinolin-4-yl-2'-oxidanylidene-spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

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#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc32)C1
InChIInChI1.06InChI=1S/C26H23ClN4O3S/c27-20-6-5-19-14-30(35(33,34)17-25(15-28)7-8-25)16-26(22(19)11-20)9-10-31(24(26)32)23-13-29-12-18-3-1-2-4-21(18)23/h1-6,11-13H,7-10,14,16-17H2/t26-/m1/s1
InChIKeyInChI1.06ZFIJDHJQBMZSSD-AREMUKBSSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2CN(C[C@]3(CCN(C3=O)c4cncc5ccccc45)c2c1)[S](=O)(=O)CC6(CC6)C#N
SMILESCACTVS3.385Clc1ccc2CN(C[C]3(CCN(C3=O)c4cncc5ccccc45)c2c1)[S](=O)(=O)CC6(CC6)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N

226707

件を2024-10-30に公開中

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