PRD_000664
Summary
| Name: | N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide |
| Synonyms: | PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET |
| Formula: | C24 H46 N3 O7 P |
| Formal charge: | 0 |
| Fomular weight: | 519.612 |
| Component type: | PEPTIDE-LIKE |
| Polymer sequences: | IVA, VAL, VAL, PT0 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_900029 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide |
| OpenEye OEToolkits | 1.7.0 | (2-ethoxy-2-oxo-ethyl)-[(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=P(O)(C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)CC(=O)OCC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOC(=O)C[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 | CCOC(=O)C[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 | CCOC(=O)C[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 | CCOC(=O)CP(=O)(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C24H46N3O7P/c1-10-34-20(29)13-35(32,33)19(12-15(4)5)26-23(30)22(17(8)9)27-24(31)21(16(6)7)25-18(28)11-14(2)3/h14-17,19,21-22H,10-13H2,1-9H3,(H,25,28)(H,26,30)(H,27,31)(H,32,33)/t19-,21+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | GSDBAIBPJKAZKN-HJNYFJLDSA-N |
