BioLiP

PDB

BioLiP

PDB CCD ID:

0GW

Number of entries in BioLiP:

Chemical formula:

C13 H12 N4 O2

InChI:

InChI=1S/C13H12N4O2/c1-2-19-12-9-6-4-3-5-8(9)7-10(14-12)11-15-13(18)17-16-11/h3-7H,2H2,1H3,(H2,15,16,17,18)

InChIKey:

RHTTUBBYQVKYBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1nc(cc2ccccc12)C3=NNC(=O)N3
OpenEye OEToolkits 2.0.7	CCOc1c2ccccc2cc(n1)C3=NNC(=O)N3
ACDLabs 12.01	CCOc1nc(cc2ccccc12)C=1NC(=O)NN=1

Name:

5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

ChEMBL:

CHEMBL5073944

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).