Yersiniabactin
AlkaPlorer ID: AK046330
Synonym: '', 'Yersiniabactin'
IUPAC Name: (4S)-2-[(1S)-1-hydroxy-1-[(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-5H-1,3-thiazole-4-carboxylic acid
Structure
SMILES: CC(C)(C1=N[C@@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CSC([C@H]2CSC(C3=CC=CC=C3O)=N2)N1
InChI: 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: JHYVWAMMAMCUIR-VQNLDRKJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Apis cerana | Apis | Apidae | Hymenoptera | Insecta | Arthropoda | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 481.6650000000001
TPSA？: 114.51
MolLogP？: 2.661000000000001
Number of H-Donors: 4
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Yersinia pestis | Yersinia pestis | FC | 5.0 | None | 10.1038/nchembio706 |