PRD_001032
Summary
| Name: | [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE |
| Synonyms: | CA-074 [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE] |
| Formula: | C18 H31 N3 O6 |
| Formal charge: | 0 |
| Fomular weight: | 385.455 |
| Component type: | PEPTIDE-LIKE |
| Polymer sequences: | 3CN, LMR, ILE, PRO |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000297 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]-L-isoleucyl-L-proline |
| OpenEye OEToolkits | 1.7.0 | (2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1C(C(=O)O)CCC1)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O |
| SMILES | CACTVS | 3.370 | CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | UDNIFTKCMDIXFC-ABHRYQDASA-N |
