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BioLiP

PDB CCD ID: 5JL
Number of entries in BioLiP: 2
Chemical formula: C5 H4 N4 O S2
InChI: InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
InChIKey: NDSUZZIWNBVBKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2=1NC(NC=1C(NC(N2)=S)=O)=S
CACTVS 3.385O=C1NC(=S)NC2=C1NC(=S)N2
OpenEye OEToolkits 1.9.2C12=C(NC(=S)N1)NC(=S)NC2=O
Name:2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one
ChEMBL: CHEMBL1416049
ZINC: ZINC000017284313
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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