Structure of PDB 5ael Chain B Binding Site BS01 |
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| Ligand ID | QAF |
| InChI | InChI=1S/C13H19NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-4,11H2,1H3,(H3-,15,16,17,18,19,20)/p-3 |
| InChIKey | SRPWAHINDKLPAE-UHFFFAOYSA-K |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1 | | OpenEye OEToolkits 1.7.6 | CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] | | ACDLabs 12.01 | [O-]P([O-])(=O)C(P([O-])([O-])=O)C[n+]1cccc(C#CCCCC)c1 |
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| Formula | C13 H16 N O6 P2 |
| Name | {2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate) |
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| DrugBank | |
| ZINC |
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| PDB chain | 5ael Chain B Residue 1368
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