PRD_000557
Summary
| Name: | Pepstatin |
| Formula: | C34 H63 N5 O9 |
| Fomular weight: | 685.892 |
| Component type: | peptide-like |
| Polymer sequences: | IVA, VAL, VAL, STA, ALA, STA |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | polymer |
| Families: | FAM_001003 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-methylbutanoyl)-L-valyl-N-[(3R,4S)-1-{[(2R)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methylhexan-3-yl]amino}-1-oxopropan-2-yl]amino}-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | (3S,4S)-6-methyl-4-[[(2S)-2-[[(3S,4S)-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-3-oxidanyl-heptanoyl]amino]propanoyl]amino]-3-oxidanyl-heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(O)CC(=O)O)CC(C)C)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22?,23?,24-,25?,26-,30?,31?/m0/s1 |
| InChIKey | InChI | 1.03 | FAXGPCHRFPCXOO-ATYBXQRPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=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)[C@@H](O)CC(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](C)NC(=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)[CH](O)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=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 | CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O |
