SEQ2FUN

BioLiP

PDB CCD ID: 8TX
Number of entries in BioLiP: 2
Chemical formula: C5 H4 N4 O2 S
InChI: InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)9-3)8-5(12)6-1/h(H4,6,7,8,9,10,11,12)
InChIKey: KFQXXACDWBTCDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352O=C1NC(=O)C2=C(N1)NC(=S)N2
OpenEye OEToolkits 1.7.0C12=C(NC(=O)NC1=O)NC(=S)N2
Name:8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione
ChEMBL: CHEMBL1230639
ZINC: ZINC000013543258
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).