BioLiP

PDB

BioLiP

PDB CCD ID:

A1EMG

Number of entries in BioLiP:

Chemical formula:

C29 H29 N5 O5

InChI:

InChI=1S/C29H29N5O5/c1-37-26-8-3-18(13-27(26)38-2)14-28(35)33-11-9-20(10-12-33)39-21-5-7-23-25(16-21)34(29(36)32-23)19-4-6-22-24(15-19)31-17-30-22/h3-8,13,15-17,20H,9-12,14H2,1-2H3,(H,30,31)(H,32,36)

InChIKey:

VARRNOOVAYKSMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)CC(=O)N2CCC(CC2)Oc3ccc4c(c3)N(C(=O)N4)c5ccc6c(c5)nc[nH]6
CACTVS 3.385	COc1ccc(CC(=O)N2CCC(CC2)Oc3ccc4NC(=O)N(c5ccc6[nH]cnc6c5)c4c3)cc1OC

Name:

3-(1H-benzimidazol-5-yl)-5-[1-[2-(3,4-dimethoxyphenyl)ethanoyl]piperidin-4-yl]oxy-1H-benzimidazol-2-one

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).