data_FEA
# 
_chem_comp.id                                    FEA 
_chem_comp.name                                  MONOAZIDO-MU-OXO-DIIRON 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe2 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        169.709 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FEA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
FEA FE1 FE1 FE 0  0 N N N 3.686 20.551 17.734 -2.412 0.227  0.000 FE1 FEA 1 
FEA FE2 FE2 FE 0  0 N N N 2.680 21.434 14.812 0.441  -0.121 0.000 FE2 FEA 2 
FEA O   O   O  0  1 N N N 2.489 21.125 16.383 -1.115 -1.006 0.000 O   FEA 3 
FEA NA  NA  N  0  1 N N N 1.344 23.083 14.905 2.074  0.810  0.000 NA  FEA 4 
FEA NB  NB  N  1  1 N N N 0.666 23.304 15.825 3.044  0.242  0.000 NB  FEA 5 
FEA NC  NC  N  -1 1 N N N 0.148 23.681 16.805 4.014  -0.326 0.000 NC  FEA 6 
# 
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 
FEA FE1 O  SING N N 1 
FEA FE2 O  SING N N 2 
FEA FE2 NA SING N N 3 
FEA NA  NB DOUB N N 4 
FEA NB  NC DOUB N N 5 
# 
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 
FEA SMILES_CANONICAL CACTVS               3.341 "[Fe]O[Fe]N=[N+]=[N-]"               
FEA SMILES           CACTVS               3.341 "[Fe]O[Fe]N=[N+]=[N-]"               
FEA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[N-]=[N+]=N[Fe]O[Fe]"               
FEA SMILES           "OpenEye OEToolkits" 1.5.0 "[N-]=[N+]=N[Fe]O[Fe]"               
FEA InChI            InChI                1.03  InChI=1S/2Fe.N3.O/c;;1-3-2;/q;+1;-1; 
FEA InChIKey         InChI                1.03  GTUZFHRZTDZJHZ-UHFFFAOYSA-N          
# 
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 
FEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 azidoferriooxyiron 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FEA "Create component"  1999-07-08 RCSB 
FEA "Modify descriptor" 2011-06-04 RCSB 
#