BioLiP

PDB

BioLiP

PDB CCD ID:

R57

Number of entries in BioLiP:

Chemical formula:

C18 H13 F4 N3 O3

InChI:

InChI=1S/C18H13F4N3O3/c1-28-14-5-2-9(6-11(14)19)8-23-16-15(17(26)27)24-12-4-3-10(18(20,21)22)7-13(12)25-16/h2-7H,8H2,1H3,(H,23,25)(H,26,27)

InChIKey:

JKKOLPWDKQDVJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OC)c(F)c3
CACTVS 3.385	COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1F
OpenEye OEToolkits 1.9.2	COc1ccc(cc1F)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O

Name:

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

ChEMBL:

CHEMBL4444439

ZINC:

ZINC000219657046

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).