Structure of PDB 2qwf Chain A Binding Site BS02 |
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| Ligand ID | G20 |
| InChI | InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1 |
| InChIKey | QPJWMZVTNXFTKV-JMJZKYOTSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C(O)C=1OC(C(=O)N(CCC)C)C(NC(=O)C)C(NC(=[N@H])N)C=1 | | CACTVS 3.341 | CCCN(C)C(=O)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O | | OpenEye OEToolkits 1.5.0 | [H]N=C(N)NC1C=C(OC(C1NC(=O)C)C(=O)N(C)CCC)C(=O)O | | CACTVS 3.341 | CCCN(C)C(=O)[CH]1OC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O | | OpenEye OEToolkits 1.5.0 | [H]/N=C(/N)\N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)C(=O)N(C)CCC)C(=O)O |
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| Formula | C14 H23 N5 O5 |
| Name | 5-N-acetyl-4-guanidino-6-methyl(propyl) carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid;
4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID |
| ChEMBL | CHEMBL300461 |
| DrugBank | DB03503 |
| ZINC | ZINC000006380100
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| PDB chain | 2qwf Chain A Residue 800
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