BioLiP

PDB

BioLiP

PDB CCD ID:

A1AFX

Number of entries in BioLiP:

Chemical formula:

C22 H28 N2 O3

InChI:

InChI=1S/C22H28N2O3/c1-6-13-27-20-10-8-7-9-18(20)16-23-12-11-17-14-22(26-5)19(24(2)3)15-21(17)25-4/h1,7-10,14-15,23H,11-13,16H2,2-5H3

InChIKey:

NDHJMNFRHQYXKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)c1cc(c(cc1OC)CCNCc2ccccc2OCC#C)OC
CACTVS 3.385	COc1cc(N(C)C)c(OC)cc1CCNCc2ccccc2OCC#C
ACDLabs 12.01	COc1cc(CCNCc2ccccc2OCC#C)c(cc1N(C)C)OC

Name:

2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline

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).