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BioLiP

PDB CCD ID: A1H3K
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N4 O4
InChI: InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-13(24)14(11-12)27-4/h7-11,24H,5-6H2,1-4H3/b10-8+
InChIKey: OHGCYFOMTIEDMR-CSKARUKUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(O)c(OC)c3)n(C)c2C1=O
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)C=Cc3ccc(c(c3)OC)O)C)C(=O)N(C1=O)CC
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)OC)O)C)C(=O)N(C1=O)CC
CACTVS 3.385CCN1C(=O)N(CC)c2nc(C=Cc3ccc(O)c(OC)c3)n(C)c2C1=O
Name:1,3-diethyl-8-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione
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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