BioLiP

PDB

BioLiP

PDB CCD ID:

O91

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O4

InChI:

InChI=1S/C20H20N2O4/c1-12-5-7-13(8-6-12)20-21-11-15(22-20)18(23)14-9-16(24-2)19(26-4)17(10-14)25-3/h5-11H,1-4H3,(H,21,22)

InChIKey:

NQHVDNDKHQBFKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC
ACDLabs 12.01	c1c(OC)c(c(cc1C(=O)c2cnc(n2)c3ccc(cc3)C)OC)OC

Name:

[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone

ChEMBL:

CHEMBL1272023

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).