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BioLiP

PDB CCD ID: L66
Number of entries in BioLiP: 2
Chemical formula: C22 H19 N5 O4
InChI: InChI=1S/C22H19N5O4/c1-12-8-9-13(28)10-14(12)16-11-26-18-19(25(2)22(30)24-20(18)29)23-21(26)27(16)15-6-4-5-7-17(15)31-3/h4-11,28H,1-3H3,(H,24,29,30)
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1c2cn3c4c(nc3n2c5ccccc5OC)N(C(=O)NC4=O)C)O
CACTVS 3.370COc1ccccc1n2c(cn3c2nc4N(C)C(=O)NC(=O)c34)c5cc(O)ccc5C
ACDLabs 12.01O=C2c1n4c(nc1N(C(=O)N2)C)n(c(c3cc(O)ccc3C)c4)c5ccccc5OC
Name:7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
ChEMBL: CHEMBL566515
ZINC: ZINC000045245466
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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