BioLiP

PDB

BioLiP

PDB CCD ID:

17G

Number of entries in BioLiP:

Chemical formula:

C24 H15 F3 N4 O

InChI:

InChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30)

InChIKey:

GUXXEUUYCAYESJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1cc(ccc1)N5C(=O)C=Cc4cnc3ccc(c2ccc(nc2)N)cc3c45
CACTVS 3.370	Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)N2c3c4cc(ccc4ncc3C=CC2=O)c5ccc(nc5)N)C(F)(F)F

Name:

9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one

ChEMBL:

CHEMBL1765602

ZINC:

ZINC000071318831

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).