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SummaryGeometryRelated PDB entries

UIO

Summary
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)hexyl]piperidine-3,4,5-triol
Formula:C26 H38 N6 O7
Formal charge:0
Formula weight:546.616 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)hexyl]piperidine-3,4,5-triol
OpenEye OEToolkits2.0.7(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[6-[[4-(2-morpholin-4-ylpyrimidin-4-yl)-2-nitro-phenyl]amino]hexyl]piperidine-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)c1nc(ncc1)N1CCOCC1
InChIInChI1.06InChI=1S/C26H38N6O7/c33-17-22-24(35)25(36)23(34)16-31(22)10-4-2-1-3-8-27-20-6-5-18(15-21(20)32(37)38)19-7-9-28-26(29-19)30-11-13-39-14-12-30/h5-7,9,15,22-25,27,33-36H,1-4,8,10-14,16-17H2/t22-,23+,24-,25-/m1/s1
InChIKeyInChI1.06IKJZFVDMSJZYQQ-ZFFYZDHPSA-N
SMILES_CANONICALCACTVS3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3ccnc(n3)N4CCOCC4
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3ccnc(n3)N4CCOCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1c2ccnc(n2)N3CCOCC3)[N+](=O)[O-])NCCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1c2ccnc(n2)N3CCOCC3)[N+](=O)[O-])NCCCCCCN4CC(C(C(C4CO)O)O)O

247536

PDB entries from 2026-01-14

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