Structure of PDB 3piy Chain A Binding Site BS01 |
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Ligand ID | 585 |
InChI | InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) |
InChIKey | NHHQJBCNYHBUSI-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)F)O1)C | CACTVS 3.341 | COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC | ACDLabs 10.04 | Fc1cnc(nc1Nc2nc3NC(=O)C(Oc3cc2)(C)C)Nc4cc(OC)c(OC)c(OC)c4 |
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Formula | C22 H23 F N6 O5 |
Name | 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one |
ChEMBL | CHEMBL475251 |
DrugBank | DB07159 |
ZINC | ZINC000006745792
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PDB chain | 3piy Chain A Residue 1
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