SEQ2FUN

BioLiP

PDB CCD ID: RJE
Number of entries in BioLiP: 3
Chemical formula: C16 H19 N5 O3
InChI: InChI=1S/C16H19N5O3/c1-17-13-12-14(20-15(19-13)24-9-8-23-2)21(16(22)18-12)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,22)(H,17,19,20)
InChIKey: OSILWVXKFRDCIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNc1c2c(nc(n1)OCCOC)N(C(=O)N2)Cc3ccccc3
CACTVS 3.385CNc1nc(OCCOC)nc2N(Cc3ccccc3)C(=O)Nc12
Name:2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one
ChEMBL: CHEMBL4763327
ZINC: ZINC000584905652
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).