Molecule ID: 146026559

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-3-id-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;iron

Description: The molecule is an iron coordination entity consisting of iron(III) coordinated as a 1:1 complex by three nitrogen electron pairs and three negatively charged oxygen atoms of yersiniabactin with a distorted octahedral coordination. It has a role as a bacterial metabolite and a virulence factor. It contains an iron(3+) and 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)[N-]1.[Fe]

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-1][Ring1][P].[Fe]

InChI: InChI=1S/C21H26N3O4S3.Fe/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;/h4-7,12-13,15,17,25-26H,8-10H2,1-3H3,(H,27,28);/q-1;/t12-,13+,15+,17?,21+;/m0./s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: nan