PRD_001082
Summary
| Name: | Tripeptide fluoromethyl ketone inhibitor Z-VAE(OMe)-FMK |
| Formula: | C23 H32 F N3 O7 |
| Fomular weight: | 481.514 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, VAL, ALA, GME, CF0 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000210 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-1-fluoro-6-methoxy-2,6-dioxohexan-3-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | methyl (4S)-6-fluoranyl-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-oxidanylidene-hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C)CCC(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C23H32FN3O7/c1-14(2)20(27-23(32)34-13-16-8-6-5-7-9-16)22(31)25-15(3)21(30)26-17(18(28)12-24)10-11-19(29)33-4/h5-9,14-15,17,20H,10-13H2,1-4H3,(H,25,31)(H,26,30)(H,27,32) |
| InChIKey | InChI | 1.03 | VBAAQBLMAIONMC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF |
| SMILES | CACTVS | 3.370 | COC(=O)CC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(C)C(=O)NC(CCC(=O)OC)C(=O)CF)NC(=O)OCc1ccccc1 |
