IYT
Summary
| Name: | N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE |
| Synonyms: | THREONINE DERIVATIVE |
| Formula: | C15 H18 I2 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 576.122 Da |
| Component type: | D-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-3,5-diiodo-L-tyrosyl-D-allothreonine |
| OpenEye OEToolkits | 1.5.0 | (2R,3R)-2-[[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propanoyl]amino]-3-hydroxy-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Ic1cc(cc(I)c1O)CC(C(=O)NC(C(=O)O)C(O)C)NC(=O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)[C@@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](O)[CH](NC(=O)[CH](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@H](C(=O)O)NC(=O)[C@H](Cc1cc(c(c(c1)I)O)I)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(C(=O)O)NC(=O)C(Cc1cc(c(c(c1)I)O)I)NC(=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1 |
| InChIKey | InChI | 1.03 | TWMKRGDZEJLDDH-LKXWSVAYSA-N |
