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BioLiP

PDB CCD ID: 39A
Number of entries in BioLiP: 2
Chemical formula: C7 H10 N5
InChI: InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1
InChIKey: YXTNRNJPEDJTNF-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341Cn1cnc2c(N)nc[n+](C)c12
ACDLabs 10.04n2c[n+](c1c(ncn1C)c2N)C
OpenEye OEToolkits 1.5.0Cn1cnc2c1[n+](cnc2N)C
Name:6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM;
3,9-DIMETHYLADENINE
DrugBank: DB03730
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)(download the PDF file).
  • 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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