SEQ2FUN

BioLiP

PDB CCD ID: Y31
Number of entries in BioLiP: 1
Chemical formula: C6 H4 Br N O2
InChI: InChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
InChIKey: FQIUCPGDKPXSLL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cncc(Br)c1
OpenEye OEToolkits 2.0.7c1c(cncc1Br)C(=O)O
ACDLabs 12.01c1(Br)cc(cnc1)C(O)=O
Name:5-bromopyridine-3-carboxylic acid
ChEMBL: CHEMBL247336
ZINC: ZINC000000039490
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).