BioLiP

PDB

BioLiP

PDB CCD ID:

C9J

Number of entries in BioLiP:

Chemical formula:

C17 H12 F N5 O2

InChI:

InChI=1S/C17H12FN5O2/c1-22-7-6-10-2-4-13(19-16(10)17(22)25)14-9-23(21-20-14)11-3-5-15(24)12(18)8-11/h2-9,24H,1H3

InChIKey:

VGLQAFZICPSJRO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(c(c4)F)O
ACDLabs 12.01	c2c1c(C(N(C)C=C1)=O)nc(c2)c3cn(nn3)c4ccc(c(c4)F)O
CACTVS 3.385	CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4

Name:

2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one

ChEMBL:

CHEMBL4160035

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).