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BioLiP

PDB CCD ID: 8Y7
Number of entries in BioLiP: 2
Chemical formula: C8 H9 N5 O3 S
InChI: InChI=1S/C8H9N5O3S/c1-13-5-4(6(16)12-7(9)11-5)10-8(13)17-2-3(14)15/h2H2,1H3,(H,14,15)(H3,9,11,12,16)
InChIKey: QISKTUNYOVVFHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c21nc(n(c1N=C(NC2=O)N)C)SCC(O)=O
CACTVS 3.385Cn1c(SCC(O)=O)nc2C(=O)NC(=Nc12)N
OpenEye OEToolkits 2.0.6Cn1c2c(nc1SCC(=O)O)C(=O)NC(=N2)N
Name:[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
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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