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QAS

Summary
Name: 6-mercaptopyridine-2,3-dicarboxylic acid
Formula:C7 H5 N O4 S
Formal charge:0
Formula weight:199.184 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.66-sulfanylpyridine-2,3-dicarboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C7H5NO4S/c9-6(10)3-1-2-4(13)8-5(3)7(11)12/h1-2H,(H,8,13)(H,9,10)(H,11,12)
InChIKeyInChI1.03BQRFMKROEPDXOO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(S)nc1C(O)=O
SMILESCACTVS3.385OC(=O)c1ccc(S)nc1C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(nc(c1C(=O)O)C(=O)O)S
SMILESOpenEye OEToolkits2.0.6c1cc(nc(c1C(=O)O)C(=O)O)S

226707

PDB entries from 2024-10-30

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