SEQ2FUN

BioLiP

PDB CCD ID: 290
Number of entries in BioLiP: 2
Chemical formula: C6 H6 N4 O
InChI: InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)
InChIKey: PTQIZCPBAIYYII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=NC(=O)Nc2[nH]cnc12
OpenEye OEToolkits 1.5.0CC1=NC(=O)Nc2c1nc[nH]2
ACDLabs 10.04O=C2N=C(c1ncnc1N2)C
Name:6-methyl-3,9-dihydro-2H-purin-2-one
ZINC: ZINC000013547936
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).