PRD_000754
Summary
| Name: | PSEUDO-IODOTYROSTATIN |
| Formula: | C23 H27 I N2 O4 |
| Fomular weight: | 522.376 |
| Component type: | peptide-like |
| Polymer sequences: | IVA, PHI, 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]-4-iodo-Nalpha-(3-methylbutanoyl)-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxidanylidene-propan-2-yl]amino]-3-(4-iodophenyl)-1-oxidanylidene-propan-2-yl]-3-methyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Ic1ccc(cc1)CC(NC(=O)CC(C)C)C(=O)NC(C=O)Cc2ccc(O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C23H27IN2O4/c1-15(2)11-22(29)26-21(13-17-3-7-18(24)8-4-17)23(30)25-19(14-27)12-16-5-9-20(28)10-6-16/h3-10,14-15,19,21,28H,11-13H2,1-2H3,(H,25,30)(H,26,29)/t19-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | QQNPTTMXJJMILT-PZJWPPBQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C=O |
| SMILES | CACTVS | 3.370 | CC(C)CC(=O)N[CH](Cc1ccc(I)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)I)C(=O)N[C@@H](Cc2ccc(cc2)O)C=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(=O)NC(Cc1ccc(cc1)I)C(=O)NC(Cc2ccc(cc2)O)C=O |
