BioLiP

PDB

BioLiP

PDB CCD ID:

GJ1

Number of entries in BioLiP:

Chemical formula:

C15 H17 N O3

InChI:

InChI=1S/C15H17NO3/c1-11-8-14(18-2)6-7-15(11)19-10-13-5-3-4-12(9-17)16-13/h3-8,17H,9-10H2,1-2H3

InChIKey:

GBTFLQPUSKDFPL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(OCc2cccc(CO)n2)c(C)c1
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1OCc2cccc(n2)CO)OC
ACDLabs 12.01	c2(OCc1cccc(n1)CO)ccc(cc2C)OC

Name:

{6-[(4-methoxy-2-methylphenoxy)methyl]pyridin-2-yl}methanol

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).