BioLiP

PDB

BioLiP

PDB CCD ID:

R58

Number of entries in BioLiP:

Chemical formula:

C19 H16 F3 N3 O3

InChI:

InChI=1S/C19H16F3N3O3/c1-2-28-13-6-3-11(4-7-13)10-23-17-16(18(26)27)24-14-8-5-12(19(20,21)22)9-15(14)25-17/h3-9H,2,10H2,1H3,(H,23,25)(H,26,27)

InChIKey:

GGCSQMNZKHRBJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1
OpenEye OEToolkits 1.9.2	CCOc1ccc(cc1)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O
ACDLabs 12.01	FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OCC)cc3

Name:

3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid

ChEMBL:

CHEMBL4453294

ZINC:

ZINC000219656949

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).