SEQ2FUN

BioLiP

PDB CCD ID: LEL
Number of entries in BioLiP: 2
Chemical formula: C8 H6 N4 O2
InChI: InChI=1S/C8H6N4O2/c13-8(14)5-1-2-9-6(3-5)7-4-10-12-11-7/h1-4H,(H,13,14)(H,10,11,12)
InChIKey: XGBRXPYFGYDEMS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c2ccnc(c1nnnc1)c2
OpenEye OEToolkits 1.7.6c1cnc(cc1C(=O)O)c2cn[nH]n2
CACTVS 3.385OC(=O)c1ccnc(c1)c2cn[nH]n2
Name:2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid
ChEMBL: CHEMBL3621851
ZINC: ZINC000230584273
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).