BioLiP

PDB

BioLiP

PDB CCD ID:

TU3

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O5

InChI:

InChI=1S/C21H20N2O5/c1-12-5-6-13(7-17(12)24)15-10-22-11-16(23-15)20(25)14-8-18(26-2)21(28-4)19(9-14)27-3/h5-11,24H,1-4H3

InChIKey:

KWJXOYGITCRCRW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)C(=O)c2cncc(n2)c3ccc(C)c(O)c3
ACDLabs 12.01	C(=O)(c1cc(c(c(c1)OC)OC)OC)c2cncc(n2)c3cc(c(cc3)C)O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1O)c2cncc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC

Name:

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

ChEMBL:

CHEMBL5074758

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).