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 0 _chem_comp.pdbx_initial_date 2016-08-01 _chem_comp.pdbx_modified_date 2017-01-20 _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 Y _chem_comp.pdbx_ideal_coordinates_details Corina _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 # 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.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 0 1 N N N 15.934 16.388 25.038 -1.222 -1.731 0.008 O11 6ZJ 1 6ZJ O12 O2 O 0 1 N N N 16.291 16.562 22.809 -2.889 -2.724 -1.127 O12 6ZJ 2 6ZJ C10 C1 C 0 1 N N N 16.664 15.916 24.011 -2.275 -1.725 -0.850 C10 6ZJ 3 6ZJ O13 O3 O 0 1 N N N 19.714 14.321 27.301 -2.402 2.842 -0.799 O13 6ZJ 4 6ZJ O14 O4 O 0 1 N N N 15.255 14.086 25.305 0.983 -0.681 -1.375 O14 6ZJ 5 6ZJ C01 C2 C 0 1 N N N 18.701 16.925 26.670 -3.590 0.396 0.934 C01 6ZJ 6 6ZJ C02 C3 C 0 1 N N N 17.405 17.877 26.526 -2.489 -0.329 1.560 C02 6ZJ 7 6ZJ O03 O5 O 0 1 N N N 16.213 17.189 26.220 -1.234 -0.072 1.795 O03 6ZJ 8 6ZJ FE FE1 FE 0 0 N N N 16.047 15.193 26.598 0.014 -0.195 0.265 FE 6ZJ 9 6ZJ O05 O6 O 0 1 N N N 17.565 14.003 26.798 -0.826 1.361 -0.588 O05 6ZJ 10 6ZJ C06 C4 C 0 1 N N N 18.828 14.349 26.222 -2.092 1.676 -0.617 C06 6ZJ 11 6ZJ O08 O7 O 0 1 N N N 20.360 16.215 25.212 -4.369 1.258 -1.172 O08 6ZJ 12 6ZJ C09 C5 C 0 1 N N N 18.248 15.990 24.171 -2.698 -0.390 -1.422 C09 6ZJ 13 6ZJ C15 C6 C 0 1 N N N 14.340 13.181 25.892 2.278 -0.725 -1.542 C15 6ZJ 14 6ZJ O17 O8 O 0 1 N N N 11.952 13.408 26.815 4.542 -0.031 -1.483 O17 6ZJ 15 6ZJ C18 C7 C 0 1 N N N 13.629 13.403 28.520 2.830 1.354 -0.681 C18 6ZJ 16 6ZJ C19 C8 C 0 1 N N N 15.137 13.701 29.087 2.039 1.916 0.479 C19 6ZJ 17 6ZJ O20 O9 O 0 1 N N N 15.792 14.856 28.598 1.309 1.001 1.195 O20 6ZJ 18 6ZJ O21 O10 O 0 1 N N N 15.933 12.574 28.783 2.056 3.085 0.745 O21 6ZJ 19 6ZJ C22 C9 C 0 1 N N N 13.000 15.484 26.987 3.637 -0.836 0.577 C22 6ZJ 20 6ZJ C23 C10 C 0 1 N N N 13.882 16.445 27.921 2.460 -0.908 1.430 C23 6ZJ 21 6ZJ O24 O11 O 0 1 N N N 15.126 16.101 28.031 1.242 -1.359 1.296 O24 6ZJ 22 6ZJ O25 O12 O 0 1 N N N 13.822 17.763 27.432 2.653 -0.419 2.565 O25 6ZJ 23 6ZJ O26 O13 O 0 1 N N N 15.254 12.323 26.538 2.695 -1.336 -2.522 O26 6ZJ 24 6ZJ O27 O14 O 0 1 N N N 17.768 18.851 25.550 -2.825 -1.462 1.966 O27 6ZJ 25 6ZJ H4 H4 H 0 1 N N N 19.669 17.365 26.389 -4.502 -0.206 0.966 H4 6ZJ 26 6ZJ H5 H5 H 0 1 N N N 18.808 16.379 27.619 -3.764 1.337 1.457 H5 6ZJ 27 6ZJ H9 H9 H 0 1 N N N 20.295 15.735 26.029 -4.228 1.473 -2.104 H9 6ZJ 28 6ZJ H10 H10 H 0 1 N N N 18.802 16.914 23.951 -1.837 0.035 -1.959 H10 6ZJ 29 6ZJ H11 H11 H 0 1 N N N 18.770 15.428 24.959 -3.474 -0.579 -2.180 H11 6ZJ 30 6ZJ H14 H14 H 0 1 N N N 11.411 14.147 27.069 4.862 -0.908 -1.732 H14 6ZJ 31 6ZJ H15 H15 H 0 1 N N N 13.203 12.765 29.308 2.217 1.486 -1.590 H15 6ZJ 32 6ZJ H16 H16 H 0 1 N N N 13.161 14.398 28.560 3.712 2.002 -0.821 H16 6ZJ 33 6ZJ H19 H19 H 0 1 N N N 13.288 14.556 27.502 4.456 -0.343 1.111 H19 6ZJ 34 6ZJ H20 H20 H 0 1 N N N 12.032 15.833 27.375 3.964 -1.845 0.306 H20 6ZJ 35 6ZJ C1 C11 C 0 1 N N N ? ? ? 3.324 -0.049 -0.697 C1 6ZJ 36 6ZJ C2 C12 C 0 1 N N N ? ? ? -3.221 0.681 -0.525 C2 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 6ZJ O11 C10 SING N N 1 6ZJ O11 FE SING N N 2 6ZJ O12 C10 DOUB N N 3 6ZJ C10 C09 SING N N 4 6ZJ O13 C06 DOUB N N 5 6ZJ O14 FE SING N N 6 6ZJ O14 C15 SING N N 7 6ZJ C01 C02 SING N N 8 6ZJ C01 C2 SING N N 9 6ZJ C02 O03 SING N N 10 6ZJ C02 O27 DOUB N N 11 6ZJ O03 FE SING N N 12 6ZJ FE O05 SING N N 13 6ZJ FE O20 SING N N 14 6ZJ FE O24 SING N N 15 6ZJ O05 C06 SING N N 16 6ZJ O08 C2 SING N N 17 6ZJ C09 C2 SING N N 18 6ZJ C15 O26 DOUB N N 19 6ZJ O17 C1 SING N N 20 6ZJ C18 C19 SING N N 21 6ZJ C18 C1 SING N N 22 6ZJ C19 O20 SING N N 23 6ZJ C19 O21 DOUB N N 24 6ZJ C22 C23 SING N N 25 6ZJ C22 C1 SING N N 26 6ZJ C23 O24 SING N N 27 6ZJ C23 O25 DOUB N N 28 6ZJ C01 H4 SING N N 29 6ZJ C01 H5 SING N N 30 6ZJ O08 H9 SING N N 31 6ZJ C09 H10 SING N N 32 6ZJ C09 H11 SING N N 33 6ZJ O17 H14 SING N N 34 6ZJ C18 H15 SING N N 35 6ZJ C18 H16 SING N N 36 6ZJ C22 H19 SING N N 37 6ZJ C22 H20 SING N N 38 6ZJ C15 C1 SING N N 39 6ZJ C06 C2 SING N N 40 # 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 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" 6ZJ InChIKey InChI 1.03 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" 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" 6ZJ SMILES "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" # 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" "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" # 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 #