Molecule ID: 50909840

IUPAC Name: 3-[(4R,5S)-4-[3-[3-[(2,3-dioxidobenzoyl)amino]propyl-[(4S,5R)-2-(2,3-dioxidophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propylcarbamoyl]-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]benzene-1,2-diolate;iron(3+)

Description: The molecule is an iron coordination entity consisting of iron(III) coordinated to each of the hydroxy oxygens in the three catecholate units of vibriobactin. It derives from a vibriobactin.

SMILES: C[C@@H]1OC(c2cccc([O-])c2[O-])=N[C@H]1C(O)=NCCCN(CCCN=C(O)c1cccc([O-])c1[O-])C(=O)[C@H]1N=C(c2cccc([O-])c2[O-])O[C@@H]1C.[Fe+3]

SELFIES: [C][C@@H1][O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][O-1][=N][C@H1][Ring1][=N][C][Branch1][C][O][=N][C][C][C][N][Branch2][Ring1][Branch1][C][C][C][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][O-1][C][=Branch1][C][=O][C@H1][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][O-1][O][C@@H1][Ring1][=N][C].[Fe+3]

InChI: InChI=1S/C35H39N5O11.Fe/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46;/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48);/q;+3/p-6/t18-,19+,26+,27-;/m0./s1

Molecular Properties:
- Polar Surface Area: 260.0 Ų
- LogP: nan