BioLiP

PDB

BioLiP

PDB CCD ID:

OQK

Number of entries in BioLiP:

Chemical formula:

C17 H11 F3 N4 O2 S

InChI:

InChI=1S/C17H11F3N4O2S/c18-17(19,20)12-7-5-10(6-8-12)14-22-23-16(27)24(14)21-9-11-3-1-2-4-13(11)15(25)26/h1-9H,(H,23,27)(H,25,26)/b21-9+

InChIKey:

XSLMCXSXQVUMLN-ZVBGSRNCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccccc1C=Nn2c(S)nnc2c3ccc(cc3)C(F)(F)F
CACTVS 3.385	OC(=O)c1ccccc1/C=N/n2c(S)nnc2c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)/C=N/n2c(nnc2S)c3ccc(cc3)C(F)(F)F)C(=O)O
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C=Nn2c(nnc2S)c3ccc(cc3)C(F)(F)F)C(=O)O

Name:

2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]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).