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概要配置情報関連するPDBエントリー

4Y6

概要
表記:(1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid
組成式:C23 H17 Cl F4 N2 O3
電荷:0
化学式量:480.839 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(1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid
OpenEye OEToolkits1.9.2(1S)-4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-4-fluoranyl-indazol-3-yl]-1-methyl-cyclohex-3-ene-1-carboxylic 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
SMILESACDLabs12.01Fc3c2c(C1=CCC(C)(C(=O)O)CC1)nn(c2ccc3)C(c4c(cccc4C(F)(F)F)Cl)=O
InChIInChI1.03InChI=1S/C23H17ClF4N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33)/t22-/m1/s1
InChIKeyInChI1.03ICXVPFPYYBKMTL-JOCHJYFZSA-N
SMILES_CANONICALCACTVS3.385C[C@@]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O
SMILESCACTVS3.385C[C]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@@]1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O
SMILESOpenEye OEToolkits1.9.2CC1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O

224931

件を2024-09-11に公開中

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