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 
# 
