data_J52 # _chem_comp.id J52 _chem_comp.name "dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)iron" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 Fe N2 Ni O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-01-25 _chem_comp.pdbx_modified_date 2019-10-18 _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 222.593 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J52 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6QGT _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 J52 FE FE1 FE 0 0 N N N 244.426 76.322 37.233 1.077 -0.000 0.004 FE J52 1 J52 NI NI1 NI 0 0 N N N 241.934 75.315 36.974 -1.563 0.000 -0.006 NI J52 2 J52 C1 C1 C 0 1 N N N 245.204 76.245 35.567 1.727 -1.584 -0.909 C1 J52 3 J52 N1 N1 N 0 1 N N N 245.647 76.184 34.475 2.108 -2.511 -1.443 N1 J52 4 J52 C2 C2 C 0 1 N N N 244.415 78.161 37.181 1.727 1.584 -0.908 C2 J52 5 J52 N2 N2 N 0 1 N N N 244.381 79.330 37.162 2.108 2.512 -1.442 N2 J52 6 J52 C3 C3 C 0 1 N N N 246.090 76.176 38.073 1.632 -0.000 1.593 C3 J52 7 J52 O3 O1 O 0 1 N N N 247.123 76.088 38.616 2.030 -0.001 2.734 O3 J52 8 J52 C C4 C 0 1 N N N 241.843 75.418 35.240 -3.747 0.000 -0.014 C J52 9 J52 O O2 O 1 1 N N N 241.444 75.579 34.173 -4.751 0.000 -0.018 O J52 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 J52 FE C1 SING N N 1 J52 FE C2 SING N N 2 J52 FE C3 DOUB N N 3 J52 NI C SING N N 4 J52 C1 N1 TRIP N N 5 J52 C2 N2 TRIP N N 6 J52 C3 O3 DOUB N N 7 J52 C O TRIP N N 8 J52 FE NI SING N N 9 # # 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 J52 InChI InChI 1.03 "InChI=1S/2CN.2CO.Fe.Ni/c4*1-2;;/q;;;+1;;" J52 InChIKey InChI 1.03 MJFCHCXJXOCHFY-UHFFFAOYSA-N J52 SMILES_CANONICAL CACTVS 3.385 "[Ni]C#[O+].O=C=[Fe](C#N)C#N" J52 SMILES CACTVS 3.385 "[Ni]C#[O+].O=C=[Fe](C#N)C#N" J52 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(#N)[Fe](=C=O)(C#N)[Ni]C#[O+]" J52 SMILES "OpenEye OEToolkits" 2.0.6 "C(#N)[Fe](=C=O)(C#N)[Ni]C#[O+]" # _pdbx_chem_comp_identifier.comp_id J52 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)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 J52 "Create component" 2019-01-25 EBI J52 "Initial release" 2019-10-23 RCSB ##