BioLiP

PDB

BioLiP

PDB CCD ID:

JZZ

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O2

InChI:

InChI=1S/C20H21N3O2/c1-20(2,3)12-11-14-9-10-15-7-6-8-17(16(15)13-14)23-18(25-5)21-22(4)19(23)24/h6-10,13H,1-5H3

InChIKey:

XLOATFKILHMZGY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)C)OC
CACTVS 3.352	COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C

Name:

4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

ZINC:

ZINC000058650913

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).