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BioLiP

PDB CCD ID: B55
Number of entries in BioLiP: 6
Chemical formula: C5 H5 N5 O S
InChI: InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
InChIKey: JHEKNTQSGTVPAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c12c([nH]c(n1)S)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2[nH]c(S)nc2C(=O)N1
ACDLabs 10.04O=C1c2nc(S)nc2N=C(N1)N
Name:2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one;
2-amino-8-mercapto-1H-purin-6(9H)-one
ChEMBL: CHEMBL178006
ZINC: ZINC000006661769
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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