PRD_001238
Summary
| Name: | PEPSTATIN ANALOGUE ISOVALERYL-VAL-VAL-STA-O-ET |
| Formula: | C25 H47 N3 O6 |
| Fomular weight: | 485.657 |
| Component type: | peptide-like |
| Polymer sequences: | IVA, VAL, VAL, 32L |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-methylbutanoyl)-L-valyl-N-[(3R,4R)-1-ethoxy-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | ethyl (3S,4S)-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-3-oxidanyl-heptanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18-,19-,22?,23+/m1/s1 |
| InChIKey | InChI | 1.03 | SMVMSLPPAGGLDL-LVLUKITMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)C[C@H](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 | 3.385 | CCOC(=O)C[CH](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 | 1.7.6 | CCOC(=O)C[C@@H]([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 | 1.7.6 | CCOC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O |
