Structure of PDB 2qwj Chain A Binding Site BS02 |
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| Ligand ID | G28 |
| InChI | InChI=1S/C13H21N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1 |
| InChIKey | YQUCNOUQEZHVSC-JMJZKYOTSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCN(CC)C(=O)[CH]1OC(=C[CH](N)[CH]1NC(C)=O)C(O)=O | | CACTVS 3.385 | CCN(CC)C(=O)[C@@H]1OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O | | ACDLabs 12.01 | C(O)(=O)C1=CC(C(NC(=O)C)C(O1)C(=O)N(CC)CC)N | | OpenEye OEToolkits 2.0.7 | CCN(CC)C(=O)C1C(C(C=C(O1)C(=O)O)N)NC(=O)C | | OpenEye OEToolkits 2.0.7 | CCN(CC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C |
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| Formula | C13 H21 N3 O5 |
| Name | 5-N-acetyl-4-amino-6-diethyl carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid;
5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID |
| ChEMBL | CHEMBL317645 |
| DrugBank | |
| ZINC | ZINC000006381741
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| PDB chain | 2qwj Chain A Residue 800
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