BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKG

Number of entries in BioLiP:

Chemical formula:

C21 H26 N2 O4

InChI:

InChI=1S/C21H26N2O4/c1-26-20-8-4-17(5-9-20)10-11-23(16-18-2-6-19(24)7-3-18)21(25)22-12-14-27-15-13-22/h2-9,24H,10-16H2,1H3

InChIKey:

KGDQZQMOXUVVGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)CCN(Cc2ccc(cc2)O)C(=O)N3CCOCC3
CACTVS 3.385	COc1ccc(CCN(Cc2ccc(O)cc2)C(=O)N3CCOCC3)cc1

Name:

~{N}-[(4-hydroxyphenyl)methyl]-~{N}-[2-(4-methoxyphenyl)ethyl]morpholine-4-carboxamide

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).