BioLiP

PDB

BioLiP

PDB CCD ID:

36C

Number of entries in BioLiP:

Chemical formula:

C17 H11 F4 N3 O2

InChI:

InChI=1S/C17H11F4N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26)

InChIKey:

HUDWVBGXXJRCNV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1nc2ccc(cc2nc1NCc3ccc(F)cc3)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(F)cc3
OpenEye OEToolkits 1.9.2	c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)F

Name:

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

ChEMBL:

CHEMBL1973996

ZINC:

ZINC000001651376

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).