O34
Summary
| Name: | yersiniabactin |
| Synonyms: | (4S)-2-[(1S)-1-hydroxy-1-{(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-met hylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
| Formula: | C21 H27 N3 O4 S3 |
| Formal charge: | 0 |
| Formula weight: | 481.652 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-2-[(1S)-1-hydroxy-1-{(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-2-[(1~{S})-1-[(2~{R},4~{R})-2-[(4~{R})-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methyl-1-oxidanyl-propan-2-yl]-4-methyl-5~{H}-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1=C(SCC1C2NC(CS2)C(O)C(C3=NC(CS3)(C(O)=O)C)(C)C)c4c(O)cccc4 |
| InChI | InChI | 1.03 | InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17+,21+/m0/s1 |
| InChIKey | InChI | 1.03 | JHYVWAMMAMCUIR-NIJJZIDKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)([C@H](O)[C@@H]1CS[C@@H](N1)[C@H]2CSC(=N2)c3ccccc3O)C4=N[C@](C)(CS4)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)([CH](O)[CH]1CS[CH](N1)[CH]2CSC(=N2)c3ccccc3O)C4=N[C](C)(CS4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CS[C@@H](N2)[C@H]3CSC(=N3)c4ccccc4O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CSC(=N1)C(C)(C)C(C2CSC(N2)C3CSC(=N3)c4ccccc4O)O)C(=O)O |
