BioLiP

PDB

BioLiP

PDB CCD ID:

NUW

Number of entries in BioLiP:

Chemical formula:

C25 H30 N4 O3

InChI:

InChI=1S/C25H30N4O3/c1-15-11-20(12-16(2)23(15)31)24-27-21-13-19(25(32)26-4)5-6-22(21)29(24)14-18-7-9-28(10-8-18)17(3)30/h5-6,11-13,18,31H,7-10,14H2,1-4H3,(H,26,32)

InChIKey:

XUCCKWZFCMIDPS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1ccc2n(CC3CCN(CC3)C(C)=O)c(nc2c1)c4cc(C)c(O)c(C)c4
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1O)C)c2nc3cc(ccc3n2CC4CCN(CC4)C(=O)C)C(=O)NC

Name:

2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide;
1-((1-acetylpiperidin-4-yl)methyl)-2-(4-hydroxy-3,5-dimethylphenyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide

ChEMBL:

CHEMBL4593025

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).