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PJB

Summary
Name:2-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid
Formula:C17 H16 N4 O4 S
Formal charge:0
Formula weight:372.398 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H16N4O4S/c1-25-11-6-7-14(22)13(8-11)15-19-20-17(26)21(15)18-9-10-4-2-3-5-12(10)16(23)24/h2-8,18,22H,9H2,1H3,(H,20,26)(H,23,24)
InChIKeyInChI1.03OLMZFBBODPIUOT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(O)c(c1)C2=NNC(=S)N2NCc3ccccc3C(O)=O
SMILESCACTVS3.385COc1ccc(O)c(c1)C2=NNC(=S)N2NCc3ccccc3C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc(c(c1)C2=NNC(=S)N2NCc3ccccc3C(=O)O)O
SMILESOpenEye OEToolkits2.0.7COc1ccc(c(c1)C2=NNC(=S)N2NCc3ccccc3C(=O)O)O

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PDB entries from 2024-07-17

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