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SummaryGeometryRelated PDB entries

5RK

Summary
Name:(2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:C25 H30 N2 O5
Formal charge:0
Formula weight:438.516 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits2.0.7(2~{R},3~{R},4~{R},5~{S})-1-[[4-[[[4-(furan-2-yl)-2-methyl-phenyl]amino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1C)c1ccco1
InChIInChI1.03InChI=1S/C25H30N2O5/c1-16-11-19(23-3-2-10-32-23)8-9-20(16)26-12-17-4-6-18(7-5-17)13-27-14-22(29)25(31)24(30)21(27)15-28/h2-11,21-22,24-26,28-31H,12-15H2,1H3/t21-,22+,24-,25-/m1/s1
InChIKeyInChI1.03KMBXDPSROWUABB-PEISPCAHSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(ccc1NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c4occc4
SMILESCACTVS3.385Cc1cc(ccc1NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)cc2)c4occc4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(ccc1NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ccco4
SMILESOpenEye OEToolkits2.0.7Cc1cc(ccc1NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O)c4ccco4

221051

PDB entries from 2024-06-12

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