BioLiP

PDB

BioLiP

PDB CCD ID:

PJB

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O4 S

InChI:

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:

OLMZFBBODPIUOT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)C2=NNC(=S)N2NCc3ccccc3C(=O)O)O
CACTVS 3.385	COc1ccc(O)c(c1)C2=NNC(=S)N2NCc3ccccc3C(O)=O

Name:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).