PRD_002385
Summary
| Name: | Papain-like protease peptide inhibitor VIR250 |
| Formula: | C23 H32 N6 O6 S |
| Fomular weight: | 520.602 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, UB4, DPP, GLY, GVE |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Compound Details: | Peptide covalently linked to active site Cys |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 4-[2-[[(2~{S})-2-[[(2~{S})-2-acetamido-4-(1,3-benzothiazol-2-yl)butanoyl]amino]-3-azanyl-propanoyl]amino]ethanoylamino]butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H32N6O6S/c1-14(30)27-16(9-10-20-28-15-6-3-4-7-18(15)36-20)23(34)29-17(12-24)22(33)26-13-19(31)25-11-5-8-21(32)35-2/h3-4,6-7,16-17H,5,8-13,24H2,1-2H3,(H,25,31)(H,26,33)(H,27,30)(H,29,34)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | QVVUIVUVZUMKFL-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CCCNC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H](CCc1sc2ccccc2n1)NC(C)=O |
| SMILES | CACTVS | 3.385 | COC(=O)CCCNC(=O)CNC(=O)[CH](CN)NC(=O)[CH](CCc1sc2ccccc2n1)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H](CCc1nc2ccccc2s1)C(=O)N[C@@H](CN)C(=O)NCC(=O)NCCCC(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC(CCc1nc2ccccc2s1)C(=O)NC(CN)C(=O)NCC(=O)NCCCC(=O)OC |
