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概要配置情報関連するPDBエントリー

UPH

概要
表記:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol
組成式:C24 H38 N4 O7
電荷:0
化学式量:494.581 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(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol
OpenEye OEToolkits2.0.7(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[6-[[2-nitro-4-[(1~{S},5~{R})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]amino]hexyl]piperidine-3,4,5-triol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)N1C2CCC1COC2
InChIInChI1.06InChI=1S/C24H38N4O7/c29-13-21-23(31)24(32)22(30)12-26(21)10-4-2-1-3-9-25-19-8-7-16(11-20(19)28(33)34)27-17-5-6-18(27)15-35-14-17/h7-8,11,17-18,21-25,29-32H,1-6,9-10,12-15H2/t17-,18+,21-,22+,23-,24-/m1/s1
InChIKeyInChI1.06QGCBQROIBSZCHP-OAOHXRHQSA-N
SMILES_CANONICALCACTVS3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N3[C@H]4CC[C@@H]3COC4
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N3[CH]4CC[CH]3COC4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1N2[C@@H]3CC[C@H]2COC3)[N+](=O)[O-])NCCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1N2C3CCC2COC3)[N+](=O)[O-])NCCCCCCN4CC(C(C(C4CO)O)O)O

222415

件を2024-07-10に公開中

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