488
Summary
| Name: | (2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms: | Pyochelin |
| Formula: | C14 H16 N2 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 324.418 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.2 | (2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1N(C)C(SC1)C2N=C(SC2)c3ccccc3O |
| InChI | InChI | 1.03 | InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13-/m1/s1 |
| InChIKey | InChI | 1.03 | NYBZAGXTZXPYND-GBIKHYSHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN1[C@@H](CS[C@@H]1[C@H]2CSC(=N2)c3ccccc3O)C(O)=O |
| SMILES | CACTVS | 3.370 | CN1[CH](CS[CH]1[CH]2CSC(=N2)c3ccccc3O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CN1[C@@H](CS[C@@H]1[C@H]2CSC(=N2)c3ccccc3O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CN1C(CSC1C2CSC(=N2)c3ccccc3O)C(=O)O |
