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SummaryGeometryRelated PDB entries

5PE

Summary
Name:(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one
Formula:C16 H16 N2 O3 S
Formal charge:0
Formula weight:316.375 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one
OpenEye OEToolkits1.7.6(2R)-2-(3-methoxy-4-oxidanyl-phenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2N(Cc1ncccc1)C(SC2)c3ccc(O)c(OC)c3
InChIInChI1.03InChI=1S/C16H16N2O3S/c1-21-14-8-11(5-6-13(14)19)16-18(15(20)10-22-16)9-12-4-2-3-7-17-12/h2-8,16,19H,9-10H2,1H3/t16-/m1/s1
InChIKeyInChI1.03HHJAKBZAUFYRBJ-MRXNPFEDSA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccc1O)[C@H]2SCC(=O)N2Cc3ccccn3
SMILESCACTVS3.385COc1cc(ccc1O)[CH]2SCC(=O)N2Cc3ccccn3
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1cc(ccc1O)[C@@H]2N(C(=O)CS2)Cc3ccccn3
SMILESOpenEye OEToolkits1.7.6COc1cc(ccc1O)C2N(C(=O)CS2)Cc3ccccn3

248636

PDB entries from 2026-02-04

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