PRD_002605
Summary
| Name: | Carmaphycin B, bound form |
| Formula: | C25 H47 N3 O7 S |
| Fomular weight: | 533.722 |
| Component type: | peptide-like |
| Polymer sequences: | 6NA, VAL, OMT, A1KN4 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Compound Details: | Irreversible epoxyketone inhibitor that inhibits the Plasmodium falciparum 20S proteasome. |
| Description: | This corresponds to the bound form where the epoxy group has reacted with the protein. |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S},4~{S})-2,6-dimethyl-1-oxidanyl-3-oxidanylidene-heptan-4-yl]amino]-4-methylsulfonyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC[S](C)(=O)=O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@H](C)CO |
| SMILES | CACTVS | 3.385 | CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CC[S](C)(=O)=O)C(=O)N[CH](CC(C)C)C(=O)[CH](C)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@H](C)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCC(=O)NC(C(C)C)C(=O)NC(CCS(=O)(=O)C)C(=O)NC(CC(C)C)C(=O)C(C)CO |
