Structure of PDB 5nb7 Chain A Binding Site BS01 |
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Ligand ID | 8NQ |
InChI | InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1 |
InChIKey | CWZUTHDJLNZLCM-DFBGVHRSSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.6 | c1ccc2c(c1)c(nn2CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc5cccc(n5)Br)C(=O)N | CACTVS 3.385 | NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc4cccc(Br)n4)c5ccccc15 | CACTVS 3.385 | NC(=O)c1nn(CC(=O)N2[CH]3C[CH]3C[CH]2C(=O)Nc4cccc(Br)n4)c5ccccc15 | OpenEye OEToolkits 2.0.6 | c1ccc2c(c1)c(nn2CC(=O)N3C4CC4CC3C(=O)Nc5cccc(n5)Br)C(=O)N |
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Formula | C21 H19 Br N6 O3 |
Name | 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide |
ChEMBL | CHEMBL3683753 |
DrugBank | |
ZINC | ZINC000143934784
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PDB chain | 5nb7 Chain A Residue 303
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