BioLiP

PDB

BioLiP

PDB CCD ID:

Y5E

Number of entries in BioLiP:

Chemical formula:

C17 H23 N3 O

InChI:

InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3

InChIKey:

YECBIJXISLIIDS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
OpenEye OEToolkits 2.0.7	CN(C)CCN(Cc1ccc(cc1)OC)c2ccccn2

Name:

mepyramine;
~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine

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).