BioLiP

PDB

BioLiP

PDB CCD ID:

G8K

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O4

InChI:

InChI=1S/C21H19N3O4/c1-26-17-9-12(10-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-5-4-6-15-13(14)7-8-22-15/h4-11,22H,1-3H3,(H,23,24)

InChIKey:

WDMPGPZDSGODDF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.6	COc1cc(cc(c1OC)OC)C(=O)c2c[nH]c(n2)c3cccc4c3cc[nH]4
ACDLabs 12.01	COc1c(OC)cc(cc1OC)C(=O)c2cnc(n2)c3c4c(ccc3)ncc4

Name:

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

ChEMBL:

CHEMBL4591755

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).