SEQ2FUN

BioLiP

PDB CCD ID: EMU
Number of entries in BioLiP: 9
Chemical formula: C12 H11 N5
InChI: InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
InChIKey: NWBJYWHLCVSVIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c([nH]cn3)ncn2
CACTVS 3.341C(Nc1ncnc2[nH]cnc12)c3ccccc3
ACDLabs 10.04n2c1c(ncn1)c(nc2)NCc3ccccc3
Name:N-BENZYL-9H-PURIN-6-AMINE;
BENZYLAMINOPURINE
ChEMBL: CHEMBL228862
ZINC: ZINC000000043479
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).