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概要配置情報関連するPDBエントリー

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概要
表記:N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
組成式:C27 H23 F5 N4 O2 S
電荷:0
化学式量:562.554 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-{(1S)-1-[4-(4-fluorobenzyl)-5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}-2-(trifluoromethyl)benzamide
OpenEye OEToolkits1.9.2N-[(1S)-1-[5-[2-(4-fluoranylphenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3Cc4ccc(F)cc4)C
InChIInChI1.03InChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37)/t17-/m0/s1
InChIKeyInChI1.03SZVUNXFRJYHQBI-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2Cc4ccc(F)cc4
SMILESCACTVS3.385C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2Cc4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@@H](c1nnc(n1Cc2ccc(cc2)F)SCCOc3ccc(cc3)F)NC(=O)c4ccccc4C(F)(F)F
SMILESOpenEye OEToolkits1.9.2CC(c1nnc(n1Cc2ccc(cc2)F)SCCOc3ccc(cc3)F)NC(=O)c4ccccc4C(F)(F)F

227344

件を2024-11-13に公開中

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