SEQ2FUN

BioLiP

PDB CCD ID: EWU
Number of entries in BioLiP: 4
Chemical formula: C15 H17 N5 O3
InChI: InChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19)
InChIKey: YYCDGEZXHXHLGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCOc1nc(c2c(n1)N(C(=O)N2)Cc3ccccc3)N
CACTVS 3.385COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1
Name:6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7H-purin-8-one
ChEMBL: CHEMBL210884
ZINC: ZINC000003938690
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).