SEQ2FUN

BioLiP

PDB CCD ID: HWA
Number of entries in BioLiP: 1
Chemical formula: C7 H7 N O4
InChI: InChI=1S/C7H7NO4/c1-3-2-4(9)6(10)5(8-3)7(11)12/h2,10H,1H3,(H,8,9)(H,11,12)
InChIKey: XNWQBUPQWNNJAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)C(=C(N1)C(O)=O)O
OpenEye OEToolkits 2.0.6CC1=CC(=O)C(=C(N1)C(=O)O)O
ACDLabs 12.01OC(=O)C=1NC(C)=CC(C=1O)=O
Name:3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
ChEMBL: CHEMBL4170746
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).