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BioLiP

PDB CCD ID: 7PS
Number of entries in BioLiP: 2
Chemical formula: C8 H10 N6 O2 S
InChI: InChI=1S/C8H10N6O2S/c1-10-3(15)2-17-8-11-4-5(13-8)12-7(9)14-6(4)16/h2H2,1H3,(H,10,15)(H4,9,11,12,13,14,16)
InChIKey: MKEVUZQIEYSSFO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c21c(nc(SCC(=O)NC)n1)N=C(N)NC2=O
OpenEye OEToolkits 2.0.6CNC(=O)CSc1[nH]c2c(n1)C(=O)NC(=N2)N
CACTVS 3.385CNC(=O)CSc1[nH]c2N=C(N)NC(=O)c2n1
Name:2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide
ChEMBL: CHEMBL3819615
ZINC: ZINC000653873799
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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