BioLiP

PDB

BioLiP

PDB CCD ID:

7ZN

Number of entries in BioLiP:

Chemical formula:

C23 H26 N4 O4 S

InChI:

InChI=1S/C23H26N4O4S/c28-22(29)20-7-2-1-4-17(20)8-9-27-21(24-25-23(27)32)18-5-3-6-19(16-18)31-15-12-26-10-13-30-14-11-26/h1-7,16H,8-15H2,(H,25,32)(H,28,29)

InChIKey:

ZBUBAKYGXCFNIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccccc1CCN2C(=S)NN=C2c3cccc(OCCN4CCOCC4)c3
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CCN2C(=NNC2=S)c3cccc(c3)OCCN4CCOCC4)C(=O)O

Name:

2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid;
2-[2-[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]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).