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概要配置情報関連するPDBエントリー

DJ4

概要
表記:(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
組成式:C19 H20 F3 N3 O3
電荷:0
化学式量:395.376 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(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
OpenEye OEToolkits2.0.7[2-nitro-4-[[(3~{S})-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]phenyl]methanol

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)c1cc(ccc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1
InChIInChI1.06InChI=1S/C19H20F3N3O3/c20-19(21,22)15-4-1-13(2-5-15)10-24-8-7-17(11-24)23-16-6-3-14(12-26)18(9-16)25(27)28/h1-6,9,17,23,26H,7-8,10-12H2/t17-/m0/s1
InChIKeyInChI1.06BDIGVJQSNTVCKR-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+]([O-])=O
SMILESCACTVS3.385OCc1ccc(N[CH]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)C(F)(F)F

227344

件を2024-11-13に公開中

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