data_NFO
# 
_chem_comp.id                                    NFO 
_chem_comp.name                                  "NI-FE OXIDIZED ACTIVE CENTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H2 Fe N Ni O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-12-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         NFB 
_chem_comp.formula_weight                        214.591 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NFO 
_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        1WUK 
_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 
NFO NI NI NI 0 0 N N N 55.911 47.038 84.369 -0.350 0.221  -2.385 NI NFO 1  
NFO FE FE FE 0 0 N N N 55.641 49.171 85.953 -0.108 -0.053 0.641  FE NFO 2  
NFO C3 C3 C  0 1 N N N 56.015 50.814 86.187 0.914  0.632  2.140  C3 NFO 3  
NFO C2 C2 C  0 1 N N N 53.824 49.618 86.360 1.528  -0.265 -0.378 C2 NFO 4  
NFO O3 O3 O  0 1 N N N 56.235 51.949 86.407 1.932  0.077  2.481  O3 NFO 5  
NFO N2 N2 N  0 1 N N N 52.724 49.892 86.612 2.486  -0.389 -0.975 N2 NFO 6  
NFO O1 O1 O  0 1 N N N 56.218 48.343 88.820 -1.789 -0.201 2.813  O1 NFO 7  
NFO C1 C1 C  0 1 N N N 55.968 48.685 87.727 -1.744 0.158  1.661  C1 NFO 8  
NFO O4 O4 O  0 1 N N N 55.028 47.300 85.717 -1.052 -0.686 -0.741 O4 NFO 9  
NFO H3 H3 H  0 1 N N N 56.335 51.869 86.216 0.574  1.509  2.669  H3 NFO 10 
NFO H1 H1 H  0 1 N N N 56.089 48.458 88.800 -2.616 0.597  1.198  H1 NFO 11 
# 
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 
NFO NI O4 SING N N 1  
NFO FE C3 SING N N 2  
NFO FE C2 SING N N 3  
NFO FE C1 SING N N 4  
NFO FE O4 SING N N 5  
NFO C3 O3 DOUB N N 6  
NFO C3 H3 SING N N 7  
NFO C2 N2 TRIP N N 8  
NFO O1 C1 DOUB N N 9  
NFO C1 H1 SING N N 10 
# 
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 
NFO InChI            InChI                1.02b InChI=1/CN.2CHO.Fe.Ni.O/c3*1-2;;;/h;2*1H;;;/rC3H2FeNNiO3/c5-1-4(2-7,3-8)9-6/h2-3H 
NFO InChIKey         InChI                1.02b FQZPNHHVQDQMNS-YIXQKJCHAH                                                         
NFO SMILES_CANONICAL CACTVS               3.341 [Ni]O[Fe@](C=O)(C=O)C#N                                                           
NFO SMILES           CACTVS               3.341 [Ni]O[Fe](C=O)(C=O)C#N                                                            
NFO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=O)[Fe](C=O)(C#N)O[Ni]                                                          
NFO SMILES           "OpenEye OEToolkits" 1.5.0 C(=O)[Fe](C=O)(C#N)O[Ni]                                                          
# 
_pdbx_chem_comp_identifier.comp_id           NFO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        (cyano-dimethanoyl-ferrio)oxynickel 
# 
