BioLiP

PDB

BioLiP

PDB CCD ID:

A3F

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O4

InChI:

InChI=1S/C20H20N2O4/c1-24-17-9-13(10-18(25-2)19(17)26-3)16-8-14(11-22-20(16)21)12-5-4-6-15(23)7-12/h4-11,23H,1-3H3,(H2,21,22)

InChIKey:

CJLMANFTWLNAKC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O
CACTVS 3.370	COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)c3
ACDLabs 12.01	Oc3cccc(c2cnc(N)c(c1cc(OC)c(OC)c(OC)c1)c2)c3

Name:

3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol

ChEMBL:

CHEMBL1230714

ZINC:

ZINC000058638788

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).