data_6ZJ # _chem_comp.id 6ZJ _chem_comp.name "Iron(III) dicitrate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 Fe O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2016-08-01 _chem_comp.pdbx_modified_date 2026-07-31 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 434.044 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ZJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5HKI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 6ZJ O11 O1 O -1 1 N N N N N N 23.839 31.669 -7.571 -2.240 -0.322 1.871 O11 6ZJ 1 6ZJ O12 O2 O 0 1 N N N N N N 22.390 31.964 -5.557 -3.672 -1.602 2.986 O12 6ZJ 2 6ZJ C10 C1 C 0 1 N N N N N N 22.834 31.108 -6.691 -2.896 -1.393 2.030 C10 6ZJ 3 6ZJ O13 O3 O 0 1 N N N N N N 24.198 26.510 -7.524 -0.049 -3.548 1.754 O13 6ZJ 4 6ZJ O14 O4 O -1 1 N N N N N N 25.773 30.973 -5.412 0.272 1.243 1.604 O14 6ZJ 5 6ZJ C01 C2 C 0 1 N N N N N N 22.941 29.545 -9.160 -1.143 -3.202 -1.023 C01 6ZJ 6 6ZJ C02 C3 C 0 1 N N N N N N 24.327 29.596 -10.000 0.051 -2.757 -1.862 C02 6ZJ 7 6ZJ O03 O5 O -1 1 N N N N N N 25.661 29.272 -9.507 0.434 -1.557 -1.774 O03 6ZJ 8 6ZJ FE FE1 FE ? 0 N N N N N N 25.370 30.078 -7.433 -0.037 -0.046 0.334 FE 6ZJ 9 6ZJ O05 O6 O -1 1 N N N N N N 24.607 28.434 -6.131 0.547 -1.454 1.349 O05 6ZJ 10 6ZJ C06 C4 C 0 1 N N N N N N 23.669 27.842 -7.053 -0.204 -2.443 1.179 C06 6ZJ 11 6ZJ O08 O7 O 0 1 N N N N N N 21.368 27.854 -8.306 -1.494 -1.046 -0.473 O08 6ZJ 12 6ZJ C09 C5 C 0 1 N N N N N N 22.078 29.708 -6.771 -2.711 -2.478 0.976 C09 6ZJ 13 6ZJ C15 C6 C 0 1 N N N N N N 26.908 31.864 -5.596 0.688 2.293 1.062 C15 6ZJ 14 6ZJ O17 O8 O 0 1 N N N N N N 29.324 32.780 -5.745 0.649 1.052 -1.127 O17 6ZJ 15 6ZJ C18 C7 C 0 1 N N N N N N 28.768 30.169 -5.872 -0.070 3.321 -1.105 C18 6ZJ 16 6ZJ C19 C8 C 0 1 N N N N N N 27.933 28.897 -6.428 -1.530 2.930 -0.905 C19 6ZJ 17 6ZJ O20 O9 O -1 1 N N N N N N 27.019 28.594 -7.562 -1.770 1.696 -0.757 O20 6ZJ 18 6ZJ O21 O10 O 0 1 N N N N N N 28.599 27.693 -5.960 -2.405 3.821 -0.894 O21 6ZJ 19 6ZJ C22 C9 C 0 1 N N N N N N 28.314 31.862 -7.766 2.393 2.413 -0.777 C22 6ZJ 20 6ZJ C23 C10 C 0 1 N N N N N N 27.027 32.351 -8.540 3.193 1.201 -0.309 C23 6ZJ 21 6ZJ O24 O11 O -1 1 N N N N N N 25.682 31.869 -8.706 2.573 0.149 0.015 O24 6ZJ 22 6ZJ O25 O12 O 0 1 N N N N N N 26.929 33.772 -8.248 4.437 1.309 -0.270 O25 6ZJ 23 6ZJ O26 O13 O 0 1 N N N N N N 26.432 33.254 -5.598 0.961 3.346 1.690 O26 6ZJ 24 6ZJ O27 O14 O 0 1 N N N N N N 24.428 30.848 -10.776 0.596 -3.605 -2.600 O27 6ZJ 25 6ZJ C1 C11 C 0 1 N N N N N N 28.386 31.705 -6.201 0.892 2.297 -0.479 C1 6ZJ 26 6ZJ C2 C12 C 0 1 N N N N N N 22.508 28.651 -7.874 -1.399 -2.302 0.193 C2 6ZJ 27 6ZJ H1 H1 H 0 1 N N N N N N 22.800 30.582 -8.820 -0.989 -4.116 -0.717 H1 6ZJ 28 6ZJ H2 H2 H 0 1 N N N N N N 22.182 29.302 -9.918 -1.938 -3.207 -1.590 H2 6ZJ 29 6ZJ H3 H3 H 0 1 N N N N N N 21.072 27.308 -7.587 -2.148 -0.544 -0.281 H3 6ZJ 30 6ZJ H4 H4 H 0 1 N N N N N N 21.013 29.928 -6.936 -2.712 -3.351 1.413 H4 6ZJ 31 6ZJ H5 H5 H 0 1 N N N N N N 22.204 29.220 -5.793 -3.463 -2.448 0.354 H5 6ZJ 32 6ZJ H6 H6 H 0 1 N N N N N N 28.825 33.531 -5.445 -0.002 1.007 -1.666 H6 6ZJ 33 6ZJ H7 H7 H 0 1 N N N N N N 28.749 30.084 -4.775 0.083 4.197 -0.702 H7 6ZJ 34 6ZJ H8 H8 H 0 1 N N N N N N 29.798 30.032 -6.233 0.111 3.390 -2.062 H8 6ZJ 35 6ZJ H9 H9 H 0 1 N N N N N N 28.552 30.870 -8.178 2.520 2.520 -1.740 H9 6ZJ 36 6ZJ H10 H10 H 0 1 N N N N N N 29.111 32.571 -8.033 2.745 3.211 -0.339 H10 6ZJ 37 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag 6ZJ O27 C02 DOUB N N 1 N N 6ZJ C02 O03 SING N N 2 N N 6ZJ C02 C01 SING N N 3 N N 6ZJ O03 FE SING N N 4 Y N 6ZJ C01 C2 SING N N 5 N N 6ZJ O24 C23 SING N N 6 N N 6ZJ O24 FE SING N N 7 Y N 6ZJ C23 O25 DOUB N N 8 N N 6ZJ C23 C22 SING N N 9 N N 6ZJ O08 C2 SING N N 10 N N 6ZJ C2 C06 SING N N 11 N N 6ZJ C2 C09 SING N N 12 N N 6ZJ C22 C1 SING N N 13 N N 6ZJ O11 FE SING N N 14 Y N 6ZJ O11 C10 SING N N 15 N N 6ZJ O20 FE SING N N 16 Y N 6ZJ O20 C19 SING N N 17 N N 6ZJ O13 C06 DOUB N N 18 N N 6ZJ FE O05 SING N N 19 Y N 6ZJ FE O14 SING N N 20 Y N 6ZJ C06 O05 SING N N 21 N N 6ZJ C09 C10 SING N N 22 N N 6ZJ C10 O12 DOUB N N 23 N N 6ZJ C19 O21 DOUB N N 24 N N 6ZJ C19 C18 SING N N 25 N N 6ZJ C1 C18 SING N N 26 N N 6ZJ C1 O17 SING N N 27 N N 6ZJ C1 C15 SING N N 28 N N 6ZJ O26 C15 DOUB N N 29 N N 6ZJ C15 O14 SING N N 30 N N 6ZJ C01 H1 SING N N 31 N N 6ZJ C01 H2 SING N N 32 N N 6ZJ O08 H3 SING N N 33 N N 6ZJ C09 H4 SING N N 34 N N 6ZJ C09 H5 SING N N 35 N N 6ZJ O17 H6 SING N N 36 N N 6ZJ C18 H7 SING N N 37 N N 6ZJ C18 H8 SING N N 38 N N 6ZJ C22 H9 SING N N 39 N N 6ZJ C22 H10 SING N N 40 N N # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 6ZJ SMILES ACDLabs 14.52 "O=C1CC2(O)CC(=O)O[Fe]34(OC(=O)CC(O)(CC(=O)O4)C(=O)O3)(O1)OC2=O" 6ZJ InChI InChI 1.06 "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" 6ZJ InChIKey InChI 1.06 YCCUWICGCBVPEB-UHFFFAOYSA-H 6ZJ 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" 6ZJ SMILES CACTVS 3.385 "OC12CC(=O)O[Fe]34(OC(=O)C1)(OC(=O)CC(O)(CC(=O)O3)C(=O)O4)OC2=O" 6ZJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C(=O)O[Fe]234(OC(=O)CC1(C(=O)O2)O)OC(=O)CC(CC(=O)O3)(C(=O)O4)O" 6ZJ SMILES "OpenEye OEToolkits" 3.1.0.0 "C1C(=O)O[Fe]234(OC(=O)CC1(C(=O)O2)O)OC(=O)CC(CC(=O)O3)(C(=O)O4)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6ZJ "SYSTEMATIC NAME" ACDLabs 14.52 "bis(2-hydroxypropane-1,2,3-tricarboxylato-kappa~3~O~1~,O~2~,O~3~)iron" 6ZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6ZJ "Create component" 2016-08-01 EBI 6ZJ "Other modification" 2016-08-01 EBI 6ZJ "Initial release" 2017-01-25 RCSB 6ZJ "Other modification" 2025-11-10 RCSB 6ZJ "Other modification" 2026-07-17 RCSB 6ZJ "Other modification" 2026-07-31 RCSB #