PRD_000696
Summary
| Name: | PSEUDOTYROSTATIN |
| Formula: | C23 H28 N2 O5 |
| Fomular weight: | 412.479 |
| Component type: | peptide-like |
| Polymer sequences: | IVA, TYR, TYB |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-Nalpha-(3-methylbutanoyl)-L-tyrosinamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC(NC(=O)C(NC(=O)CC(C)C)Cc1ccc(O)cc1)Cc2ccc(O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C23H28N2O5/c1-15(2)11-22(29)25-21(13-17-5-9-20(28)10-6-17)23(30)24-18(14-26)12-16-3-7-19(27)8-4-16/h3-10,14-15,18,21,27-28H,11-13H2,1-2H3,(H,24,30)(H,25,29)/t18-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | KDHHEOVIUGXSFG-GHTZIAJQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C=O |
| SMILES | CACTVS | 3.370 | CC(C)CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccc(O)cc2)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)O)C=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)O)C=O |
