Structure of PDB 1a8j Chain L Binding Site BS01 |
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| Ligand ID | PME |
| InChI | InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1 |
| InChIKey | IAOZJIPTCAWIRG-QWRGUYRKSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | COC(=O)[CH](Cc1ccccc1)NC(=O)[CH](N)CC(O)=O | | CACTVS 3.341 | COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O | | OpenEye OEToolkits 1.5.0 | COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)N | | ACDLabs 10.04 | O=C(O)CC(N)C(=O)NC(C(=O)OC)Cc1ccccc1 | | OpenEye OEToolkits 1.5.0 | COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N |
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| Formula | C14 H18 N2 O5 |
| Name | N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER;
ASPARTAME |
| ChEMBL | CHEMBL171679 |
| DrugBank | DB00168 |
| ZINC | ZINC000001532132
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| PDB chain | 1a8j Chain L Residue 217
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