PRD_002328
Summary
| Name: | TYROSTATIN (Bound Form) |
| Formula: | C29 H41 N3 O6 |
| Fomular weight: | 527.652 |
| Component type: | peptide-like |
| Polymer sequences: | IVA, TYR, LEU, TYE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-~{N}-[(2~{S})-1-(4-hydroxyphenyl)-3-oxidanyl-propan-2-yl]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H41N3O6/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/h5-12,18-19,22,25-26,33-35H,13-17H2,1-4H3,(H,30,37)(H,31,36)(H,32,38)/t22-,25-,26-/m0/s1 |
| InChIKey | InChI | 1.06 | OLPHZEDMFNLEAJ-HRNNMHKYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(C)C)C(=O)N[C@H](CO)Cc2ccc(O)cc2 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)CC(C)C)C(=O)N[CH](CO)Cc2ccc(O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)CO)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)CC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)CO)NC(=O)C(Cc2ccc(cc2)O)NC(=O)CC(C)C |
