BioLiP

PDB

BioLiP

PDB CCD ID:

YE5

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O2

InChI:

InChI=1S/C17H16N4O2/c1-3-23-16-8-7-12(11(2)22)10-15(16)13-5-4-6-14(9-13)17-18-20-21-19-17/h4-10H,3H2,1-2H3,(H,18,19,20,21)

InChIKey:

XRDCFDYQIVETFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O
OpenEye OEToolkits 2.0.6	CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(=O)C

Name:

1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone

ChEMBL:

CHEMBL4206032

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).