BioLiP

PDB

BioLiP

PDB CCD ID:

KKS

Number of entries in BioLiP:

Chemical formula:

C23 H17 N5 O2

InChI:

InChI=1S/C23H17N5O2/c29-20-13-18(12-17-6-3-5-14-4-1-2-7-19(14)17)21(24-23(20)30)15-8-10-16(11-9-15)22-25-27-28-26-22/h1-11,13,29H,12H2,(H,24,30)(H,25,26,27,28)

InChIKey:

PRYYFLRFRLBODL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c5cc4cccc(CC=1C=C(O)C(NC=1c2ccc(cc2)c3nnnn3)=O)c4cc5
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cccc2CC3=C(NC(=O)C(=C3)O)c4ccc(cc4)c5[nH]nnn5
CACTVS 3.385	OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)Cc4cccc5ccccc45

Name:

3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one

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).