BioLiP

PDB

BioLiP

PDB CCD ID:

F8N

Number of entries in BioLiP:

Chemical formula:

C26 H31 N3 O3

InChI:

InChI=1S/C26H31N3O3/c1-31-24-8-3-7-23(18-24)22-6-2-5-21(17-22)19-26(9-15-32-16-10-26)25(30)28-11-4-13-29-14-12-27-20-29/h2-3,5-8,12,14,17-18,20H,4,9-11,13,15-16,19H2,1H3,(H,28,30)

InChIKey:

CBOYVLWCZVCRSZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cccc(c1)c2cccc(c2)CC3(CCOCC3)C(=O)NCCCn4ccnc4
CACTVS 3.385	COc1cccc(c1)c2cccc(CC3(CCOCC3)C(=O)NCCCn4ccnc4)c2

Name:

~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

ZINC:

ZINC000257212022

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).