SEQ2FUN

BioLiP

PDB CCD ID: PM6
Number of entries in BioLiP: 6
Chemical formula: C5 H4 N4 S
InChI: InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)S
CACTVS 3.341Sc1ncnc2[nH]cnc12
ACDLabs 10.04n2c1c(ncn1)c(nc2)S
Name:9H-purine-6-thiol;
6-Mercaptopurine
ChEMBL: CHEMBL1425
DrugBank: DB01033
ZINC: ZINC000004658290
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).