Structure of PDB 3pj1 Chain A Binding Site BS02 |
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Ligand ID | LHL |
InChI | InChI=1S/C25H28Cl2N6O2/c1-4-32(5-2)13-14-35-19-11-9-18(10-12-19)29-24-28-15-17-16-33(25(34)31(3)23(17)30-24)22-20(26)7-6-8-21(22)27/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,28,29,30) |
InChIKey | LQYPBKQMDVWUGO-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.7.0 | CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C | CACTVS 3.352 | CCN(CC)CCOc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1 |
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Formula | C25 H28 Cl2 N6 O2 |
Name | 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one |
ChEMBL | CHEMBL1234002 |
DrugBank | |
ZINC | ZINC000058639016
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PDB chain | 3pj1 Chain A Residue 2
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