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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: P1Y
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc(cc1Br)Cc2nc(c(c(n2)O)O)C(=O)O
ACDLabs 12.01O=C(O)c1nc(nc(O)c1O)Cc2cc(Br)c(OC)cc2
CACTVS 3.370COc1ccc(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, Peter L 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).
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