SEQ2FUN

BioLiP

PDB CCD ID: I7U
Number of entries in BioLiP: 0
Chemical formula: C6 H6 N4 O2
InChI: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey: GMSNIKWWOQHZGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2c([nH]cn2)C(=O)NC1=O
CACTVS 3.385CN1C(=O)NC(=O)c2[nH]cnc12
Name:3-methyl-7~{H}-purine-2,6-dione;
3-Methylxanthine;
1076-22-8
ChEMBL: CHEMBL619
ZINC: ZINC000004685854
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).