Structure of PDB 4hef Chain A Binding Site BS01 |
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| Ligand ID | NXL |
| InChI | InChI=1S/C7H13N3O6S/c8-7(12)6-2-1-5(3-10(6)4-11)9-16-17(13,14)15/h4-6,9H,1-3H2,(H2,8,12)(H,13,14,15)/t5-,6+/m1/s1 |
| InChIKey | WJDGWXPPFHLLNL-RITPCOANSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=CN1C(C(N)=O)CCC(C1)NOS(=O)(O)=O | | OpenEye OEToolkits 1.7.6 | C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N | | CACTVS 3.385 | NC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O | | OpenEye OEToolkits 1.7.6 | C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N | | CACTVS 3.385 | NC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O |
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| Formula | C7 H13 N3 O6 S |
| Name | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide;
avibactam, bound form;
NXL104, bound form |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098209247
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| PDB chain | 4hef Chain A Residue 403
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