BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAZ

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O2

InChI:

InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)

InChIKey:

WGZOTBUYUFBEPZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(n1)c2c([nH]c(n2)C(C)(C)C)c3ccc4c(c3)OCO4
CACTVS 3.385	Cc1cccc(n1)c2nc([nH]c2c3ccc4OCOc4c3)C(C)(C)C

Name:

2-[5-(1,3-benzodioxol-5-yl)-2-~{tert}-butyl-1~{H}-imidazol-4-yl]-6-methyl-pyridine

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).