data_FEL
# 
_chem_comp.id                                    FEL 
_chem_comp.name                                  "HYDRATED FE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2026-07-31 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        109.891 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FEL 
_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        1FRV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
FEL FE   FE   FE ? 0 N N N N N N -2.883 43.628 19.298 -0.073 0.104  -0.312 FE   FEL 1  
FEL O1   O1   O  0 1 N N N N N N -2.961 41.578 19.545 -1.103 -0.562 1.277  O1   FEL 2  
FEL O2   O2   O  0 1 N N N N N N -0.823 43.566 19.351 1.370  -1.357 -0.094 O2   FEL 3  
FEL O3   O3   O  0 1 N N N N N N -2.192 43.442 17.245 0.898  1.432  0.873  O3   FEL 4  
FEL HO12 HO12 H  0 0 N N N N N N -2.508 41.155 18.825 -0.591 -1.024 1.794  HO12 FEL 5  
FEL HO11 HO11 H  0 0 N N N N N N -3.868 41.295 19.559 -1.741 -1.080 1.013  HO11 FEL 6  
FEL HO22 HO22 H  0 0 N N N N N N -0.538 43.205 20.183 2.079  -1.039 0.279  HO22 FEL 7  
FEL HO21 HO21 H  0 0 N N N N N N -0.477 44.445 19.252 1.077  -1.997 0.405  HO21 FEL 8  
FEL HO32 HO32 H  0 0 N N N N N N -1.367 42.970 17.230 1.613  1.081  1.204  HO32 FEL 9  
FEL HO31 HO31 H  0 0 N N N N N N -2.069 44.307 16.872 0.390  1.653  1.534  HO31 FEL 10 
# 
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 
FEL FE O1   SING N N 1 Y N 
FEL FE O2   SING N N 2 Y N 
FEL FE O3   SING N N 3 Y N 
FEL O1 HO11 SING N N 4 N N 
FEL O1 HO12 SING N N 5 N N 
FEL O2 HO21 SING N N 6 N N 
FEL O2 HO22 SING N N 7 N N 
FEL O3 HO31 SING N N 8 N N 
FEL O3 HO32 SING N N 9 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 
FEL SMILES           ACDLabs              14.52   "[OH2][Fe+3]([OH2])[OH2]"       
FEL InChI            InChI                1.06    InChI=1S/Fe.3H2O/h;3*1H2/q+3;;; 
FEL InChIKey         InChI                1.06    MSNWSDPPULHLDL-UHFFFAOYSA-N     
FEL SMILES_CANONICAL CACTVS               3.385   "O.O.O.[Fe+3]"                  
FEL SMILES           CACTVS               3.385   "O.O.O.[Fe+3]"                  
FEL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[OH2][Fe+3]([OH2])[OH2]"       
FEL SMILES           "OpenEye OEToolkits" 3.1.0.0 "[OH2][Fe+3]([OH2])[OH2]"       
# 
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 
FEL "SYSTEMATIC NAME" ACDLabs              14.52   "triaquairon(3+)"               
FEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "tris($l^{3}-oxidanyl)iron(3+)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FEL "Create component"         1999-07-08 RCSB 
FEL "Modify descriptor"        2023-09-23 RCSB 
FEL "Modify subcomponent list" 2026-05-19 RCSB 
FEL "Other modification"       2026-07-17 RCSB 
FEL "Other modification"       2026-07-28 RCSB 
FEL "Other modification"       2026-07-31 RCSB 
#