BioLiP

PDB

BioLiP

PDB CCD ID:

P1Y

Number of entries in BioLiP:

Chemical formula:

C13 H11 Br N2 O5

InChI:

InChI=1S/C13H11BrN2O5/c1-21-8-3-2-6(4-7(8)14)5-9-15-10(13(19)20)11(17)12(18)16-9/h2-4,17H,5H2,1H3,(H,19,20)(H,15,16,18)

InChIKey:

LQQYBZYFFRDXNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COc1ccc(cc1Br)Cc2nc(c(c(n2)O)O)C(=O)O
ACDLabs 12.01	O=C(O)c1nc(nc(O)c1O)Cc2cc(Br)c(OC)cc2
CACTVS 3.370	COc1ccc(Cc2nc(O)c(O)c(n2)C(O)=O)cc1Br

Name:

2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

ChEMBL:

CHEMBL572124

ZINC:

ZINC000043022979

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).