PRD_002390
Summary
| Name: | Papain-like protease peptide inhibitor VIR251 |
| Formula: | C22 H33 N5 O7 |
| Fomular weight: | 479.527 |
| Component type: | peptide-like |
| Polymer sequences: | ACY, 73O, 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-(4-hydroxyphenyl)butanoyl]amino]-3-azanyl-propanoyl]amino]ethanoylamino]butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H33N5O7/c1-14(28)26-17(10-7-15-5-8-16(29)9-6-15)22(33)27-18(12-23)21(32)25-13-19(30)24-11-3-4-20(31)34-2/h5-6,8-9,17-18,29H,3-4,7,10-13,23H2,1-2H3,(H,24,30)(H,25,32)(H,26,28)(H,27,33)/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | RHEYQTLFHHFTMS-ROUUACIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CCCNC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H](CCc1ccc(O)cc1)NC(C)=O |
| SMILES | CACTVS | 3.385 | COC(=O)CCCNC(=O)CNC(=O)[CH](CN)NC(=O)[CH](CCc1ccc(O)cc1)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H](CCc1ccc(cc1)O)C(=O)N[C@@H](CN)C(=O)NCC(=O)NCCCC(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC(CCc1ccc(cc1)O)C(=O)NC(CN)C(=O)NCC(=O)NCCCC(=O)OC |
