BioLiP

PDB

BioLiP

PDB CCD ID:

0XS

Number of entries in BioLiP:

Chemical formula:

C10 H6 Br F3 N4 O

InChI:

InChI=1S/C10H6BrF3N4O/c11-5-2-3-1-4(8(16)19)7(15)18-9(3)17-6(5)10(12,13)14/h1-2H,(H2,16,19)(H2,15,17,18)

InChIKey:

CENBBVPSOFGGNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=O)c1cc2cc(Br)c(nc2nc1N)C(F)(F)F
OpenEye OEToolkits 1.7.6	c1c2cc(c(nc2nc(c1C(=O)N)N)C(F)(F)F)Br
ACDLabs 12.01	FC(F)(F)c2nc1nc(c(cc1cc2Br)C(=O)N)N

Name:

2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide

ChEMBL:

CHEMBL2163365

ZINC:

ZINC000095556038

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).