PRD_000701
Summary
| Name: | TYROSTATIN |
| Formula: | C29 H39 N3 O6 |
| Fomular weight: | 525.636 |
| Component type: | peptide-like |
| Polymer sequences: | IVA, TYR, LEU, TYB |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-methylbutanoyl)-L-tyrosyl-N-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-N-[(2S)-1-(4-hydroxyphenyl)-3-oxidanylidene-propan-2-yl]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)Cc1ccc(O)cc1)CC(C)C)Cc2ccc(O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C29H39N3O6/c1-18(2)13-25(28(37)30-22(17-33)15-20-5-9-23(34)10-6-20)32-29(38)26(31-27(36)14-19(3)4)16-21-7-11-24(35)12-8-21/h5-12,17-19,22,25-26,34-35H,13-16H2,1-4H3,(H,30,37)(H,31,36)(H,32,38)/t22-,25+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | FWNXEHQYIWGYHB-DFCKQENNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)CC(C)C)C(=O)N[CH](Cc2ccc(O)cc2)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C=O)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)CC(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C=O)NC(=O)C(Cc2ccc(cc2)O)NC(=O)CC(C)C |
