BioLiP

PDB

BioLiP

PDB CCD ID:

KUM

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O4

InChI:

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

InChIKey:

WQGVHOVEXMOLOK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc(cc(c1OC)OC)C(=O)c2cnc([nH]2)c3c[nH]c4c3cccc4
CACTVS 3.385	COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4ccccc34
ACDLabs 12.01	c1(c(c(OC)cc(c1)C(=O)c2cnc(n2)c4c3ccccc3nc4)OC)OC

Name:

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

ChEMBL:

CHEMBL2163631

ZINC:

ZINC000095555435

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).