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概要配置情報関連するPDBエントリー

0J3

概要
表記:3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
組成式:C22 H22 F3 N5 O2
電荷:0
化学式量:445.438 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
OpenEye OEToolkits1.7.63-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01[O-][N+](=O)c1cccc(c1)CNc3c2cc(cnc2cc(c3)C(F)(F)F)N4CCN(C)CC4
InChIInChI1.03InChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(10-16(22(23,24)25)11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3
InChIKeyInChI1.03JIYPGFPFAVEPFX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)(F)F
SMILESCACTVS3.370CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+](=O)[O-])C(F)(F)F)nc2
SMILESOpenEye OEToolkits1.7.6CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+](=O)[O-])C(F)(F)F)nc2

222926

件を2024-07-24に公開中

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