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BioLiP

PDB CCD ID: A1BD4
Number of entries in BioLiP: 4
Chemical formula: C5 H4 N4 O
InChI: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NC=Nc2n[nH]cc12
OpenEye OEToolkits 3.1.0.0c1c2c(n[nH]1)N=CNC2=O
ACDLabs 14.52O=C1NC=Nc2n[NH]cc12
Name:allopurinol
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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