SEQ2FUN

BioLiP

PDB CCD ID: R8J
Number of entries in BioLiP: 3
Chemical formula: C11 H8 N6 O3
InChI: InChI=1S/C11H8N6O3/c18-10-8(16-4-3-13-15-16)6-14-17(10)9-2-1-7(5-12-9)11(19)20/h1-6,14H,(H,19,20)
InChIKey: MRJSXXCYZJCFSP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ncc1C(=O)O)N2C(=O)C(=CN2)n3ccnn3
CACTVS 3.385OC(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=O
Name:6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid
ZINC: ZINC000167031557
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).