Molecule ID: 443589

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

Description: The molecule is a member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (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 group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has a role as a siderophore and a bacterial metabolite. It is a member of phenols, a member of thiazolidines, a monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a yersiniabactin(1-).

SMILES: CC(C)(C1=N[C@@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CSC([C@H]2CSC(c3ccccc3O)=N2)N1

SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][C][C][=N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][S][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][C][S][C][Branch2][Ring1][Ring1][C@H1][C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][N][N][Ring1][P]

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

Molecular Properties:
- Polar Surface Area: 190.0 Ų
- LogP: 0.0