PRD_000659
Summary
| Name: | N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L- valinamide |
| Synonyms: | IVA-VAL-VAL-LP(0)FOMe |
| Formula: | C30 H50 N3 O8 P |
| Formal charge: | 0 |
| Fomular weight: | 611.707 |
| Component type: | peptide-like |
| Polymer sequences: | IVA, VAL, VAL, ZPH |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001024 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-hydroxy{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy}phosphoryl]-3-methylbutyl}-L-valinamide |
| OpenEye OEToolkits | 1.7.0 | [(2S)-1-methoxy-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(NC(C(=O)NC(C(=O)NC(CC(C)C)P(=O)(OC(C(=O)OC)Cc1ccccc1)O)C(C)C)C(C)C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=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](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 | CC(C)C[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)OC |
| 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)OC |
| InChI | InChI | 1.03 | InChI=1S/C30H50N3O8P/c1-18(2)15-24(34)31-26(20(5)6)29(36)33-27(21(7)8)28(35)32-25(16-19(3)4)42(38,39)41-23(30(37)40-9)17-22-13-11-10-12-14-22/h10-14,18-21,23,25-27H,15-17H2,1-9H3,(H,31,34)(H,32,35)(H,33,36)(H,38,39)/t23-,25+,26-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | ZZHDLOZXEAHENM-KMQNXVAFSA-N |
