PRD_000399
Summary
| Name: | N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(oxido)phosphanyl]-2-phenylethyl}-L-prolinamide |
| Formula: | C22 H32 N3 O8 P |
| Formal charge: | 0 |
| Fomular weight: | 497.479 |
| Component type: | peptide-like |
| Polymer sequences: | SIN, VAL, PRO, PPH |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000271 |
| Program | Version | Name |
| ACDLabs | 10.04 | N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-2-phenyl-1-phosphonoethyl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-2-phenyl-1-phosphono-ethyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)CCC(O)=O)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)P(=O)(O)O)NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)P(=O)(O)O)NC(=O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H32N3O8P/c1-14(2)20(23-17(26)10-11-19(27)28)22(30)25-12-6-9-16(25)21(29)24-18(34(31,32)33)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,20H,6,9-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)(H2,31,32,33)/t16-,18+,20-/m0/s1 |
| InChIKey | InChI | 1.03 | KPGFVOVOBVGIMY-HQRMLTQVSA-N |
