PRD_000755
Summary
| Name: | BOC ALA ALA PRO PVA |
| Formula: | C20 H37 N4 O8 P |
| Fomular weight: | 492.504 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, ALA, ALA, PRO, PVA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000258 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-N-[(1R)-2-methyl-1-phosphonopropyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | [(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]propyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(C)C)P(=O)(O)O)C1N(C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C20H37N4O8P/c1-11(2)17(33(29,30)31)23-16(26)14-9-8-10-24(14)18(27)13(4)21-15(25)12(3)22-19(28)32-20(5,6)7/h11-14,17H,8-10H2,1-7H3,(H,21,25)(H,22,28)(H,23,26)(H2,29,30,31)/t12-,13?,14+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | YZXGOWCNQJVCKC-XDSKCHBVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)[CH](C)NC(=O)OC(C)(C)C)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)P(=O)(O)O)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)P(=O)(O)O |
