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概要配置情報関連するPDBエントリー

VMH

概要
表記:(4M)-N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
組成式:C29 H24 F6 N4 O2
電荷:0
化学式量:574.517 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(4M)-N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
OpenEye OEToolkits2.0.7~{N}-[(1~{S})-2-(dimethylamino)-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]ethyl]-5-(2-methylpyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]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
SMILESACDLabs12.01Cn1nccc1c1cc(C(=O)NC(c2cccc(c2)C(F)(F)F)C(=O)N(C)C)c(cc1)c1ccc(cc1)C(F)(F)F
InChIInChI1.06InChI=1S/C29H24F6N4O2/c1-38(2)27(41)25(19-5-4-6-21(15-19)29(33,34)35)37-26(40)23-16-18(24-13-14-36-39(24)3)9-12-22(23)17-7-10-20(11-8-17)28(30,31)32/h4-16,25H,1-3H3,(H,37,40)/t25-/m0/s1
InChIKeyInChI1.06KNKLXKBJJSPVFJ-VWLOTQADSA-N
SMILES_CANONICALCACTVS3.385CN(C)C(=O)[C@@H](NC(=O)c1cc(ccc1c2ccc(cc2)C(F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F
SMILESCACTVS3.385CN(C)C(=O)[CH](NC(=O)c1cc(ccc1c2ccc(cc2)C(F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1c(ccn1)c2ccc(c(c2)C(=O)N[C@@H](c3cccc(c3)C(F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7Cn1c(ccn1)c2ccc(c(c2)C(=O)NC(c3cccc(c3)C(F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F

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件を2024-10-16に公開中

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