Structure of PDB 4ayr Chain A Binding Site BS02 |
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| Ligand ID | IFL |
| InChI | InChI=1S/C6H11NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-5,8-10H,1-2H2,(H,7,11)/t3-,4-,5+/m1/s1 |
| InChIKey | ARBXEMIAJIJEQI-WDCZJNDASA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C1NCC(CO)C(O)C1O | | OpenEye OEToolkits 1.5.0 | C1C(C(C(C(=O)N1)O)O)CO | | CACTVS 3.341 | OC[CH]1CNC(=O)[CH](O)[CH]1O | | CACTVS 3.341 | OC[C@H]1CNC(=O)[C@@H](O)[C@@H]1O | | OpenEye OEToolkits 1.5.0 | C1[C@@H]([C@H]([C@@H](C(=O)N1)O)O)CO |
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| Formula | C6 H11 N O4 |
| Name | (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-ONE;
ISOFAGOMINE LACTAM |
| ChEMBL | CHEMBL1213445 |
| DrugBank | |
| ZINC |
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| PDB chain | 4ayr Chain A Residue 504
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