BioLiP

PDB

BioLiP

PDB CCD ID:

H1O

Number of entries in BioLiP:

Chemical formula:

C25 H23 N3 O3

InChI:

InChI=1S/C25H23N3O3/c1-28-12-11-17-18(8-6-10-20(17)28)25-26-19-9-5-7-16(23(19)27-25)15-13-21(29-2)24(31-4)22(14-15)30-3/h5-14H,1-4H3,(H,26,27)

InChIKey:

YVHIIGJCOXHSPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)c2cccc3nc([nH]c23)c4cccc5n(C)ccc45
OpenEye OEToolkits 2.0.7	Cn1ccc2c1cccc2c3[nH]c4c(cccc4n3)c5cc(c(c(c5)OC)OC)OC

Name:

2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole

ChEMBL:

CHEMBL4852240

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).