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SummaryGeometryRelated PDB entries

D0J

Summary
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol
Formula:C19 H36 N4 O5
Formal charge:0
Formula weight:400.513 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol
OpenEye OEToolkits2.0.6(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)-1,2,3-triazol-1-yl]nonyl]piperidine-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(N1CC(C(O)C(O)C1CO)O)CCCCCCCCn2cc(COC)nn2
InChIInChI1.03InChI=1S/C19H36N4O5/c1-28-14-15-11-23(21-20-15)10-8-6-4-2-3-5-7-9-22-12-17(25)19(27)18(26)16(22)13-24/h11,16-19,24-27H,2-10,12-14H2,1H3/t16-,17+,18-,19-/m1/s1
InChIKeyInChI1.03XGVWMUFCIMYWGD-FCGDIQPGSA-N
SMILES_CANONICALCACTVS3.385COCc1cn(CCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1
SMILESCACTVS3.385COCc1cn(CCCCCCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1
SMILES_CANONICALOpenEye OEToolkits2.0.6COCc1cn(nn1)CCCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
SMILESOpenEye OEToolkits2.0.6COCc1cn(nn1)CCCCCCCCCN2CC(C(C(C2CO)O)O)O

221051

PDB entries from 2024-06-12

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