Structure of PDB 8uw9 Chain A Binding Site BS01 |
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| Ligand ID | XQ2 |
| InChI | InChI=1S/C33H25FN6O3/c34-29-22(10-11-23(19-41)30(29)43)17-28(42)37-18-20-8-12-24(13-9-20)40-32(25-7-4-16-36-31(25)35)39-27-15-14-26(38-33(27)40)21-5-2-1-3-6-21/h1-16,19,43H,17-18H2,(H2,35,36)(H,37,42) |
| InChIKey | KXUQXSPJUZEAKI-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Nc1ncccc1c2nc3ccc(nc3n2c4ccc(CNC(=O)Cc5ccc(C=O)c(O)c5F)cc4)c6ccccc6 | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)CNC(=O)Cc6ccc(c(c6F)O)C=O | | ACDLabs 12.01 | O=Cc1ccc(CC(=O)NCc2ccc(cc2)n2c3nc(ccc3nc2c2cccnc2N)c2ccccc2)c(F)c1O |
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| Formula | C33 H25 F N6 O3 |
| Name | N-({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide |
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| PDB chain | 8uw9 Chain A Residue 501
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