Structure of PDB 6tkr Chain BBB Binding Site BS01 |
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Ligand ID | NJK |
InChI | InChI=1S/C28H24FN7O2/c1-2-38-19-9-10-23(31-16-19)27-35-34-26(36(27)25-8-4-3-6-20(25)29)17-14-18(15-17)32-28(37)24-12-11-21-22(33-24)7-5-13-30-21/h3-13,16-18H,2,14-15H2,1H3,(H,32,37)/t17-,18- |
InChIKey | UWERITXAJHSFJS-IYARVYRRSA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccc5ncccc5n4)n2c6ccccc6F | CACTVS 3.385 | CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccc5ncccc5n4)n2c6ccccc6F | OpenEye OEToolkits 2.0.7 | CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)NC(=O)c5ccc6c(n5)cccn6 |
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Formula | C28 H24 F N7 O2 |
Name | ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide |
ChEMBL | |
DrugBank | |
ZINC |
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PDB chain | 6tkr Chain BBB Residue 1201
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