BioLiP

PDB

BioLiP

PDB CCD ID:

3OT

Number of entries in BioLiP:

Chemical formula:

C29 H31 N3 O3

InChI:

InChI=1S/C29H31N3O3/c1-34-28-21-23(8-5-9-27(28)33)24-11-12-26-25(20-24)30-29(13-10-22-6-3-2-4-7-22)32(26)15-14-31-16-18-35-19-17-31/h2-9,11-12,20-21H,10,13-19H2,1H3

InChIKey:

ZSTNBLSPAMZIQD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
ACDLabs 12.01	O=C1C=CC=C(C=C1OC)c2cc3nc(n(c3cc2)CCN4CCOCC4)CCc5ccccc5
OpenEye OEToolkits 1.9.2	COC1=CC(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5

Name:

2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one

ChEMBL:

CHEMBL4103593

ZINC:

ZINC000263621360

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).