SEQ2FUN

BioLiP

PDB CCD ID: OBG
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N5 O
InChI: InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
InChIKey: KRWMERLEINMZFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Nc1nc2[nH]cnc2c(OCc3ccccc3)n1
OpenEye OEToolkits 1.7.0c1ccc(cc1)COc2c3c([nH]cn3)nc(n2)N
Name:6-(benzyloxy)-9H-purin-2-amine;
o6-benzylguanine
ChEMBL: CHEMBL407874
DrugBank: DB11919
ZINC: ZINC000005425464
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).