BioLiP

PDB

BioLiP

PDB CCD ID:

93H

Number of entries in BioLiP:

Chemical formula:

C17 H21 N O3

InChI:

InChI=1S/C17H21NO3/c1-21-15-5-2-13(3-6-15)8-10-18-11-9-14-4-7-16(19)17(20)12-14/h2-7,12,18-20H,8-11H2,1H3

InChIKey:

YUWZXUMQIZRXEN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CCNCCc2ccc(O)c(O)c2)cc1
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)CCNCCc2ccc(c(c2)O)O

Name:

4-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]benzene-1,2-diol

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).