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概要配置情報関連するPDBエントリー

YTU

概要
表記:(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C19 H14 F3 N5 O
電荷:0
化学式量:385.343 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(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits2.0.72-[(4-phenylphenyl)methylamino]-5-(trifluoromethyl)-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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)C1=CC(=O)n2nc(nc2N1)NCc1ccc(cc1)c1ccccc1
InChIInChI1.06InChI=1S/C19H14F3N5O/c20-19(21,22)15-10-16(28)27-18(24-15)25-17(26-27)23-11-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H2,23,24,25,26)
InChIKeyInChI1.06HGOVKCIZMLIJSM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)C1=CC(=O)n2nc(NCc3ccc(cc3)c4ccccc4)nc2N1
SMILESCACTVS3.385FC(F)(F)C1=CC(=O)n2nc(NCc3ccc(cc3)c4ccccc4)nc2N1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)c2ccc(cc2)CNc3nc4n(n3)C(=O)C=C(N4)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)c2ccc(cc2)CNc3nc4n(n3)C(=O)C=C(N4)C(F)(F)F

224931

件を2024-09-11に公開中

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