BioLiP

PDB

BioLiP

PDB CCD ID:

QBW

Number of entries in BioLiP:

Chemical formula:

C15 H17 N O2

InChI:

InChI=1S/C15H17NO2/c17-14-7-6-12(10-15(14)18)8-9-16-11-13-4-2-1-3-5-13/h1-7,10,16-18H,8-9,11H2

InChIKey:

VFXBAOSXGMLCEF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNCCc2ccc(c(c2)O)O
CACTVS 3.385	Oc1ccc(CCNCc2ccccc2)cc1O

Name:

4-[2-[(phenylmethyl)amino]ethyl]benzene-1,2-diol

ZINC:

ZINC000003635665

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).