PRD_000310
Summary
| Name: | N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline |
| Synonyms: | epoxy succinyl inhibitor |
| Formula: | C17 H28 N2 O7 |
| Formal charge: | 0 |
| Fomular weight: | 372.413 |
| Component type: | NON-POLYMER |
| Polymer sequences: | 0A6, ILE, PRO |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000180 |
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline |
| OpenEye OEToolkits | 1.5.0 | (2S)-1-[(2S,3S)-2-[[(3R)-4-ethoxy-3-hydroxy-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1N(C(=O)C(NC(=O)CC(O)C(=O)OCC)C(C)CC)CCC1 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)[C@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O |
| SMILES | CACTVS | 3.341 | CCOC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)C[C@H](C(=O)OCC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)CC(C(=O)OCC)O |
| InChI | InChI | 1.03 | InChI=1S/C17H28N2O7/c1-4-10(3)14(15(22)19-8-6-7-11(19)16(23)24)18-13(21)9-12(20)17(25)26-5-2/h10-12,14,20H,4-9H2,1-3H3,(H,18,21)(H,23,24)/t10-,11-,12+,14-/m0/s1 |
| InChIKey | InChI | 1.03 | XMBVSOIOHZNPHI-FMSGJZPZSA-N |
