PRD_000657
Summary
| Name: | methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate |
| Synonyms: | IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME |
| Formula: | C36 H60 N5 O10 P |
| Formal charge: | 0 |
| Fomular weight: | 753.863 |
| Component type: | peptide-like |
| Polymer sequences: | IVA, VAL, VAL, P0L, ALA, MA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001024 |
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate |
| OpenEye OEToolkits | 1.7.0 | [(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]butyl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(NC(=O)C(NC(=O)C(OP(=O)(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)Cc1ccccc1)C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C |
| SMILES | CACTVS | 3.370 | COC(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](C(=O)N[C@@H](C)C(=O)OC)NC(=O)[C@H](Cc1ccccc1)O[P@](=O)([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)P(=O)(O)OC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C36H60N5O10P/c1-20(2)17-28(42)39-30(22(5)6)35(46)41-31(23(7)8)34(45)40-29(18-21(3)4)52(48,49)51-27(19-26-15-13-12-14-16-26)33(44)37-24(9)32(43)38-25(10)36(47)50-11/h12-16,20-25,27,29-31H,17-19H2,1-11H3,(H,37,44)(H,38,43)(H,39,42)(H,40,45)(H,41,46)(H,48,49)/t24-,25-,27-,29+,30-,31-/m0/s1 |
| InChIKey | InChI | 1.03 | CEPZPGMVMASQKU-ORDNGIEBSA-N |
