Structure of PDB 4dum Chain A Binding Site BS01 |
|
|
Ligand ID | HLI |
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 | Software | SMILES |
---|
OpenEye OEToolkits 1.7.6 | CNC1=Nc2c(n(c(n2)c3ccc(cc3)P(=O)(O)O)CCOc4ccc(cc4)Cl)C(=O)N1 | CACTVS 3.370 | CNC1=Nc2nc(n(CCOc3ccc(Cl)cc3)c2C(=O)N1)c4ccc(cc4)[P](O)(O)=O | ACDLabs 12.01 | O=P(O)(O)c1ccc(cc1)c3nc2N=C(NC(=O)c2n3CCOc4ccc(Cl)cc4)NC |
|
Formula | C20 H19 Cl N5 O5 P |
Name | (4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid |
ChEMBL | CHEMBL2046916 |
DrugBank | |
ZINC | ZINC000084654997
|
PDB chain | 4dum Chain A Residue 1001
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
Enzyme Commision number |
? |
|
|
|