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SummaryGeometryRelated PDB entries

WLQ

Summary
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-methyl-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
Formula:C25 H30 N4 O4
Formal charge:0
Formula weight:450.53 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1cc(cc(c1)NCc1ccc(cc1)CN1CC(O)C(O)C(O)C1CO)c1cccnn1
InChIInChI1.06InChI=1S/C25H30N4O4/c1-16-9-19(21-3-2-8-27-28-21)11-20(10-16)26-12-17-4-6-18(7-5-17)13-29-14-23(31)25(33)24(32)22(29)15-30/h2-11,22-26,30-33H,12-15H2,1H3/t22-,23+,24-,25-/m1/s1
InChIKeyInChI1.06SHHWQLKUVLOCSD-ZFFYZDHPSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc(c1)c4cccnn4
SMILESCACTVS3.385Cc1cc(NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)cc2)cc(c1)c4cccnn4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1)NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4cccnn4
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1)NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O)c4cccnn4

222415

數據於2024-07-10公開中

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