Structure of PDB 7jxw Chain B Binding Site BS01 |
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Ligand ID | YY3 |
InChI | InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) |
InChIKey | DUYJMQONPNNFPI-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.9.2 | Cn1cc(c2c1cccc2)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=C | ACDLabs 12.01 | CN(CCN(c1cc(c(cc1NC(\C=C)=O)Nc2nc(ccn2)c3cn(c4c3cccc4)C)OC)C)C | CACTVS 3.385 | COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34 |
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Formula | C28 H33 N7 O2 |
Name | N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide; Osimertinib; AZD 9291 |
ChEMBL | CHEMBL3353410 |
DrugBank | DB09330 |
ZINC | ZINC000098023177
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PDB chain | 7jxw Chain B Residue 1301
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Enzyme Commision number |
2.7.10.1: receptor protein-tyrosine kinase. |
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