SEQ2FUN

BioLiP

PDB CCD ID: 7UH
Number of entries in BioLiP: 7
Chemical formula: C11 H14 N4 O4
InChI: InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2ncn(CC3OCCO3)c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)CC3OCCO3)C(=O)N(C1=O)C
Name:Doxofylline;
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione
ChEMBL: CHEMBL1527608
DrugBank: DB09273
ZINC: ZINC000000003837
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).