BioLiP

PDB

BioLiP

PDB CCD ID:

9WR

Number of entries in BioLiP:

Chemical formula:

C22 H21 N O5

InChI:

InChI=1S/C22H21NO5/c1-13-8-9-14(10-18(13)24)16-6-5-7-17(23-16)21(25)15-11-19(26-2)22(28-4)20(12-15)27-3/h5-12,24H,1-4H3

InChIKey:

BTWMVPMEPRQKQD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc3cc(C(c1nc(ccc1)c2cc(c(cc2)C)O)=O)cc(c3OC)OC
CACTVS 3.385	COc1cc(cc(OC)c1OC)C(=O)c2cccc(n2)c3ccc(C)c(O)c3
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1O)c2cccc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC

Name:

[6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone

ChEMBL:

CHEMBL4468642

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).