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SummaryGeometryRelated PDB entries

WM0

Summary
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol
Formula:C26 H34 N4 O7
Formal charge:0
Formula weight:514.571 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol
OpenEye OEToolkits2.0.7(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[[4-[[[2-nitro-4-[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]amino]methyl]phenyl]methyl]piperidine-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1[N+]([O-])=O)N1C2CCC1COC2
InChIInChI1.06InChI=1S/C26H34N4O7/c31-13-23-25(33)26(34)24(32)12-28(23)11-17-3-1-16(2-4-17)10-27-21-8-7-18(9-22(21)30(35)36)29-19-5-6-20(29)15-37-14-19/h1-4,7-9,19-20,23-27,31-34H,5-6,10-15H2/t19-,20+,23-,24+,25-,26-/m1/s1
InChIKeyInChI1.06KLMRKLAEGBJCCT-BRHPATDUSA-N
SMILES_CANONICALCACTVS3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2ccc(CNc3ccc(cc3[N+]([O-])=O)N4[C@@H]5CC[C@H]4COC5)cc2
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2ccc(CNc3ccc(cc3[N+]([O-])=O)N4[CH]5CC[CH]4COC5)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1CNc2ccc(cc2[N+](=O)[O-])N3[C@@H]4CC[C@H]3COC4)CN5C[C@@H]([C@H]([C@@H]([C@H]5CO)O)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CNc2ccc(cc2[N+](=O)[O-])N3C4CCC3COC4)CN5CC(C(C(C5CO)O)O)O

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数据于2024-07-10公开中

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