Structure of PDB 8v4x Chain A Binding Site BS04 |
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| Ligand ID | A1AAB |
| InChI | InChI=1S/C19H17F3N8O2S/c1-9(32-3)14-13(8-24-17-15(14)27-10(2)33-17)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-9H,1-3H3,(H2,28,29,31) |
| InChIKey | UVUPDKHEDALPJC-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)C(C)OC | | CACTVS 3.385 | CO[CH](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14 | | OpenEye OEToolkits 2.0.7 | Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)[C@H](C)OC | | ACDLabs 12.01 | FC(F)(F)c1cc(cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC | | CACTVS 3.385 | CO[C@@H](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14 |
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| Formula | C19 H17 F3 N8 O2 S |
| Name | N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea |
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| PDB chain | 8v4x Chain A Residue 901
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