data_FCO
# 
_chem_comp.id                                    FCO 
_chem_comp.name                                  "CARBONMONOXIDE-(DICYANO) IRON" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 Fe N2 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                        135.890 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FCO 
_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        1CC1 
_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 
FCO FE FE FE 0 0 N N N 37.915 8.881 46.642 -0.488 0.000 0.000  FE FCO 1 
FCO C1 C1 C  0 1 N N N 37.605 8.324 48.404 -0.489 0.000 1.940  C1 FCO 2 
FCO N1 N1 N  0 1 N N N 37.561 7.902 49.504 -0.489 0.000 3.076  N1 FCO 3 
FCO C2 C2 C  0 1 N N N 39.589 8.016 46.622 1.451  0.000 0.001  C2 FCO 4 
FCO N2 N2 N  0 1 N N N 40.563 7.357 46.576 2.587  0.000 0.001  N2 FCO 5 
FCO C3 C3 C  0 1 N N N 36.799 7.586 45.825 -0.488 0.000 -1.683 C3 FCO 6 
FCO O3 O3 O  0 1 N N N 36.116 6.653 45.546 -0.487 0.000 -2.891 O3 FCO 7 
# 
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 
FCO FE C1 SING N N 1 
FCO FE C2 SING N N 2 
FCO FE C3 DOUB N N 3 
FCO C1 N1 TRIP N N 4 
FCO C2 N2 TRIP N N 5 
FCO C3 O3 DOUB N N 6 
# 
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 
FCO SMILES           ACDLabs              10.04 "N#C\[Fe](C#N)=C=O"         
FCO SMILES_CANONICAL CACTVS               3.341 "O=C=[Fe](C#N)C#N"          
FCO SMILES           CACTVS               3.341 "O=C=[Fe](C#N)C#N"          
FCO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(#N)[Fe](=C=O)C#N"        
FCO SMILES           "OpenEye OEToolkits" 1.5.0 "C(#N)[Fe](=C=O)C#N"        
FCO InChI            InChI                1.03  InChI=1S/2CN.CO.Fe/c3*1-2;  
FCO InChIKey         InChI                1.03  VBQUCMTXYFMTTE-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 
FCO "SYSTEMATIC NAME" ACDLabs              10.04 "bis(cyano-kappaC)(oxomethylidene)iron" 
FCO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "dicyano-(oxomethylidene)iron"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FCO "Create component"  1999-07-08 EBI  
FCO "Modify descriptor" 2011-06-04 RCSB 
