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概要配置情報関連するPDBエントリー

QY7

概要
表記:3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
組成式:C27 H34 Cl N O2 S
電荷:0
化学式量:472.082 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.013-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
OpenEye OEToolkits2.0.73-[3-~{tert}-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-yl-indol-2-yl]-2,2-dimethyl-propanoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1c2c(ccc1C(C)C)n(c(c2SC(C)(C)C)CC(C(O)=O)(C)C)Cc3ccc(cc3)Cl
InChIInChI1.03InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
InChIKeyInChI1.03QAOAOVKBIIKRNL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
SMILESCACTVS3.385CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O)SC(C)(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O)SC(C)(C)C

223790

件を2024-08-14に公開中

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