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BioLiP

PDB CCD ID: 5JQ
Number of entries in BioLiP: 1
Chemical formula: C5 H4 N4 O2 S
InChI: InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
InChIKey: JDAXHCJXSLHZAG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C12=C(NC(=O)N1)NC(=S)NC2=O
CACTVS 3.385O=C1NC2=C(N1)C(=O)NC(=S)N2
ACDLabs 12.01C2=1NC(NC=1C(NC(N2)=S)=O)=O
Name:2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione
ChEMBL: CHEMBL3818787
ZINC: ZINC000018145973
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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