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BioLiP

PDB CCD ID: HLI
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl N5 O5 P
InChI: InChI=1S/C20H19ClN5O5P/c1-22-20-24-17-16(19(27)25-20)26(10-11-31-14-6-4-13(21)5-7-14)18(23-17)12-2-8-15(9-3-12)32(28,29)30/h2-9H,10-11H2,1H3,(H2,28,29,30)(H2,22,24,25,27)
InChIKey: MCYZBWKMUOPJOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNC1=Nc2c(n(c(n2)c3ccc(cc3)P(=O)(O)O)CCOc4ccc(cc4)Cl)C(=O)N1
CACTVS 3.370CNC1=Nc2nc(n(CCOc3ccc(Cl)cc3)c2C(=O)N1)c4ccc(cc4)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)c1ccc(cc1)c3nc2N=C(NC(=O)c2n3CCOc4ccc(Cl)cc4)NC
Name:(4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid
ChEMBL: CHEMBL2046916
ZINC: ZINC000084654997
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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