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 2011-06-04 _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 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]" NFO InChI InChI 1.03 InChI=1S/CN.2CHO.Fe.Ni.O/c3*1-2;;;/h;2*1H;;; NFO InChIKey InChI 1.03 FQZPNHHVQDQMNS-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 NFO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(cyano-dimethanoyl-ferrio)oxynickel" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NFO "Create component" 2004-12-17 RCSB NFO "Modify descriptor" 2011-06-04 RCSB #