Structure of PDB 1ewp Chain A Binding Site BS01 |
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| Ligand ID | 0I5 |
| InChI | InChI=1S/C22H32FN3O4/c1-16(2)14-19(25-22(29)26-10-12-30-13-11-26)21(28)24-18(20(27)15-23)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1 |
| InChIKey | DKMMRKMNRYVVBC-OALUTQOASA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=C(NC(C(=O)NC(C(=O)CF)CCc1ccccc1)CC(C)C)N2CCOCC2 | | OpenEye OEToolkits 1.7.0 | CC(C)CC(C(=O)NC(CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2 | | CACTVS 3.370 | CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](CCc2ccccc2)C(=O)CF | | OpenEye OEToolkits 1.7.0 | CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2 | | CACTVS 3.370 | CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C(=O)CF |
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| Formula | C22 H32 F N3 O4 |
| Name | N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide;
Morpholino-Leu-homoPhe-FMK |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000025668000
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| PDB chain | 1ewp Chain A Residue 280
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