A1IG8
Summary
| Name: | Pyochelin Fe(III) isomer |
| Synonyms: | (2R,4R)-2-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid iron |
| Formula: | C14 H14 Fe N2 O3 S2 |
| Formal charge: | 3 |
| Formula weight: | 378.248 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{R})-2-[(4~{S})-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 |
| InChI | InChI | 1.06 | InChI=1S/C14H16N2O3S2.Fe/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);/q;+5/p-2/t9-,10-,13+;/m0./s1 |
| InChIKey | InChI | 1.06 | HWRIECVKLKDJBT-VWKQLAEWSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@H]2CS[C@@H]1[C@@H]3CSC(=N3)c4ccccc4O[Fe+3]OC2=O |
| SMILES | CACTVS | 3.385 | CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccccc4O[Fe+3]OC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[N]12[C@H]3CS[C@@H]1[C@@H]4CSC5=[N]4[Fe+3]2(Oc6c5cccc6)OC3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[N]12C3CSC1C4CSC5=[N]4[Fe+3]2(Oc6c5cccc6)OC3=O |
