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概要配置情報関連するPDBエントリー

ZVU

概要
表記:N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
組成式:C20 H18 F4 N4 O S
電荷:0
化学式量:438.442 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-{5-[(4-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl]-2-(trifluoromethyl)benzamide
OpenEye OEToolkits1.9.2N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-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(SCc2ccc(F)cc2)n3C)C
InChIInChI1.03InChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)/t12-/m0/s1
InChIKeyInChI1.03WAMHSAKMZVUOGV-LBPRGKRZSA-N
SMILES_CANONICALCACTVS3.385C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCc3ccc(F)cc3)n2C
SMILESCACTVS3.385C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCc3ccc(F)cc3)n2C
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@@H](c1nnc(n1C)SCc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F
SMILESOpenEye OEToolkits1.9.2CC(c1nnc(n1C)SCc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F

221371

件を2024-06-19に公開中

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