PJB

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

Created:	2020-04-21
Last modified:	2020-09-30

Find Related PDB Entry
1 entries where PJB is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	12

2D diagram of PJB

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	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
Molecular Weight	372.398
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(O)c(c1)C2=NNC(=S)N2NCc3ccccc3C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(c(c1)C2=NNC(=S)N2NCc3ccccc3C(=O)O)O
Canonical SMILES	CACTVS	3.385	COc1ccc(O)c(c1)C2=NNC(=S)N2NCc3ccccc3C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(c(c1)C2=NNC(=S)N2NCc3ccccc3C(=O)O)O
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	OLMZFBBODPIUOT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	154700543

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.