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BioLiP

PDB CCD ID: JQ9
Number of entries in BioLiP: 2
Chemical formula: C20 H24 N4 O4
InChI: InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)OC)OC)C)C(=O)N(C1=O)CC
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)C=Cc3ccc(c(c3)OC)OC)C)C(=O)N(C1=O)CC
CACTVS 3.385CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(OC)c(OC)c3)n(C)c2C1=O
CACTVS 3.385CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(OC)c3)n(C)c2C1=O
Name:8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione;
istradefylline
ChEMBL: CHEMBL431770
DrugBank: DB11757
ZINC: ZINC000003803921
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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