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BioLiP

PDB CCD ID: 3D3
Number of entries in BioLiP: 1
Chemical formula: C7 H8 N6 O S
InChI: InChI=1S/C7H8N6OS/c8-3(14)1-15-7-12-4-5(9)10-2-11-6(4)13-7/h2H,1H2,(H2,8,14)(H3,9,10,11,12,13)
InChIKey: LZGZHYMVMFIEIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N)CSc2nc1ncnc(c1n2)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)nc([nH]2)SCC(=O)N)N
CACTVS 3.341NC(=O)CSc1[nH]c2c(N)ncnc2n1
Name:2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE
ChEMBL: CHEMBL468815
ZINC: ZINC000001513677
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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