SEQ2FUN

BioLiP

PDB CCD ID: 8HX
Number of entries in BioLiP: 2
Chemical formula: C5 H4 N4 O3
InChI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
InChIKey: LEHOTFFKMJEONL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c1nc(O)nc1NC(=O)N2
OpenEye OEToolkits 1.7.6c12c([nH]c(n1)O)NC(=O)NC2=O
CACTVS 3.385Oc1[nH]c2NC(=O)NC(=O)c2n1
Name:8-hydroxy-3,9-dihydro-1H-purine-2,6-dione;
8-hydroxyxanthine
ChEMBL: CHEMBL792
DrugBank: DB08844
ZINC: ZINC000002041003
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).