ChemComp-6ZJ: Iron(III) dicitrate

Basic information

• Entry: Database: PDB chemical components / ID: 6ZJ
• Name: Name: Iron(iii) dicitrate

Chemical information

Composition

Formula: C₁₂H₁₀FeO₁₄ / Number of atoms: 37 / Formula weight: 434.044 / Formal charge: 0

Others

5hki

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6ZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HKI

History

Create component	Aug 1, 2016
Other modification	Aug 1, 2016
Initial release	Jan 25, 2017

• External links: UniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: OC12CC(=O)O[Fe]34(OC(=O)C1)(OC(=O)CC(O)(CC(=O)O3)C(=O)O4)OC2=O
• OpenEye OEToolkits 2.0.5: C1C(=O)O[Fe]234(OC(=O)CC1(C(=O)O2)O)OC(=O)CC(CC(=O)O3)(C(=O)O4)O

SMILES CANONICAL

• CACTVS 3.385: OC12CC(=O)O[Fe]34(OC(=O)C1)(OC(=O)CC(O)(CC(=O)O3)C(=O)O4)OC2=O
• OpenEye OEToolkits 2.0.5: C1C(=O)O[Fe]234(OC(=O)CC1(C(=O)O2)O)OC(=O)CC(CC(=O)O3)(C(=O)O4)O

InChI

• InChI 1.03: InChI=1S/2C6H8O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+6/p-6

InChIKey

• InChI 1.03: YCCUWICGCBVPEB-UHFFFAOYSA-H

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.5: 5,5'-bis(oxidanyl)-1,1'-spirobi[2,8,9-trioxa-1$l^{6}-ferrabicyclo[3.3.2]decane]-3,3',7,7',10,10'-hexone

PDB entries

Showing all 1 items

PDB-5hki:
Crystal structure of Mycobacterium tuberculosis H37Rv orotate phosphoribosyltransferase in complex with Fe(III) dicitrate