data_9SQ # _chem_comp.id 9SQ _chem_comp.name "dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethaneselenato- 1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 Fe2 N3 O3 Se2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2017-07-07 _chem_comp.pdbx_modified_date 2017-11-24 _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 448.743 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9SQ _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 5OEF _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 9SQ C1 C1 C 0 1 N N N -28.057 3.271 39.375 -28.057 3.271 39.375 C1 9SQ 1 9SQ C2 C2 C 0 1 N N N -30.386 3.746 38.534 -30.386 3.746 38.534 C2 9SQ 2 9SQ C3 C3 C 0 1 N N N -30.168 7.697 40.603 -30.168 7.697 40.603 C3 9SQ 3 9SQ C4 C4 C 0 1 N N N -27.800 7.054 41.470 -27.800 7.054 41.470 C4 9SQ 4 9SQ C5 C5 C 0 1 N N N -29.842 6.100 42.257 -29.842 6.100 42.257 C5 9SQ 5 9SQ C6 C6 C 0 1 N N N -31.892 4.247 42.675 -31.892 4.247 42.675 C6 9SQ 6 9SQ C7 C7 C 0 1 N N N -29.427 3.678 43.553 -29.427 3.678 43.553 C7 9SQ 7 9SQ O7 O1 O 1 1 N N N -28.823 3.405 44.512 -28.823 3.405 44.512 O7 9SQ 8 9SQ FE2 FE1 FE 0 0 N N N -30.096 4.278 42.021 -30.096 4.278 42.021 FE2 9SQ 9 9SQ O5 O2 O 0 1 N N N -30.216 6.528 43.363 -30.216 6.528 43.363 O5 9SQ 10 9SQ N6 N1 N 0 1 N N N -32.986 4.327 42.951 -32.986 4.327 42.951 N6 9SQ 11 9SQ SE1 SE1 SE 0 0 N N N -28.043 4.272 40.959 -28.043 4.272 40.959 SE1 9SQ 12 9SQ SE2 SE2 SE 0 0 N N N -30.971 4.913 39.926 -30.971 4.913 39.926 SE2 9SQ 13 9SQ FE1 FE2 FE 0 0 N N N -29.203 6.252 40.633 -29.203 6.252 40.633 FE1 9SQ 14 9SQ O3 O3 O 1 1 N N N -30.945 8.612 40.407 -30.945 8.612 40.407 O3 9SQ 15 9SQ N4 N2 N 0 1 N N N -26.903 7.598 42.071 -26.903 7.598 42.071 N4 9SQ 16 9SQ N1 N3 N 0 1 N N N -29.421 2.749 39.116 -29.421 2.749 39.116 N1 9SQ 17 9SQ H1 H1 H 0 1 N N N -27.747 3.912 38.536 -27.747 3.912 38.536 H1 9SQ 18 9SQ H2 H2 H 0 1 N N N -27.357 2.428 39.471 -27.357 2.428 39.471 H2 9SQ 19 9SQ H3 H3 H 0 1 N N N -31.251 3.218 38.105 -31.251 3.218 38.105 H3 9SQ 20 9SQ H4 H4 H 0 1 N N N -29.886 4.330 37.747 -29.886 4.330 37.747 H4 9SQ 21 9SQ H11 H11 H 0 1 N N N -29.344 1.983 38.477 -29.344 1.984 38.477 H11 9SQ 22 # 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 9SQ C1 SE1 SING N N 1 9SQ C1 N1 SING N N 2 9SQ C2 SE2 SING N N 3 9SQ C2 N1 SING N N 4 9SQ C3 FE1 SING N N 5 9SQ C3 O3 TRIP N N 6 9SQ C4 FE1 SING N N 7 9SQ C4 N4 TRIP N N 8 9SQ C5 FE2 SING N N 9 9SQ C5 O5 DOUB N N 10 9SQ C5 FE1 SING N N 11 9SQ C6 FE2 SING N N 12 9SQ C6 N6 TRIP N N 13 9SQ C7 O7 TRIP N N 14 9SQ C7 FE2 SING N N 15 9SQ FE2 SE1 SING N N 16 9SQ FE2 SE2 SING N N 17 9SQ SE1 FE1 SING N N 18 9SQ SE2 FE1 SING N N 19 9SQ C1 H1 SING N N 20 9SQ C1 H2 SING N N 21 9SQ C2 H3 SING N N 22 9SQ C2 H4 SING N N 23 9SQ N1 H11 SING N N 24 # 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 9SQ InChI InChI 1.03 InChI=1S/C2H7NSe2.2CN.3CO.2Fe/c4-1-3-2-5;5*1-2;;/h3-5H,1-2H2;;;;;;;/q;;;;2*+1;; 9SQ InChIKey InChI 1.03 PHBGCQLNCRESHS-UHFFFAOYSA-N 9SQ SMILES_CANONICAL CACTVS 3.385 "O=C1[Fe]([Se]CNC[Se][Fe]1(C#N)C#[O+])(C#N)C#[O+]" 9SQ SMILES CACTVS 3.385 "O=C1[Fe]([Se]CNC[Se][Fe]1(C#N)C#[O+])(C#N)C#[O+]" 9SQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1NC[Se]2[Fe]3([Se]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]" 9SQ SMILES "OpenEye OEToolkits" 2.0.6 "C1NC[Se]2[Fe]3([Se]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9SQ "Create component" 2017-07-07 EBI 9SQ "Initial release" 2017-11-29 RCSB #