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SummaryGeometryRelated PDB entries

UKF

Summary
Name:(2R,3R,4R,5S)-1-(6-{[(4P)-4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:C24 H35 N5 O7
Formal charge:0
Formula weight:505.564 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)c1nc(on1)C1CCC1
InChIInChI1.06InChI=1S/C24H35N5O7/c30-14-19-21(32)22(33)20(31)13-28(19)11-4-2-1-3-10-25-17-9-8-16(12-18(17)29(34)35)23-26-24(36-27-23)15-6-5-7-15/h8-9,12,15,19-22,25,30-33H,1-7,10-11,13-14H2/t19-,20+,21-,22-/m1/s1
InChIKeyInChI1.06QTIHMFZOPONAII-CIAFKFPVSA-N
SMILES_CANONICALCACTVS3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3noc(n3)C4CCC4
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3noc(n3)C4CCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1c2nc(on2)C3CCC3)[N+](=O)[O-])NCCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1c2nc(on2)C3CCC3)[N+](=O)[O-])NCCCCCCN4CC(C(C(C4CO)O)O)O

221051

PDB entries from 2024-06-12

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