data_CNF # _chem_comp.id CNF _chem_comp.name "OXO-IRON CLUSTER 3" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe3 H8 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2003-10-16 _chem_comp.pdbx_modified_date 2026-07-31 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 367.591 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 CNF FE1 FE1 FE ? 0 N N N N N N -22.596 27.779 13.359 -22.733 27.799 13.331 FE1 CNF 1 CNF FE2 FE2 FE ? 0 N N N N N N -24.938 29.408 14.794 -24.822 29.325 14.735 FE2 CNF 2 CNF FE3 FE3 FE ? 0 N N N N N N -25.259 26.185 14.513 -25.095 26.497 14.767 FE3 CNF 3 CNF OU OU O -2 1 N N N N N N -24.840 27.924 13.277 -24.754 27.888 13.305 OU CNF 4 CNF O3A O3A O -1 1 N N N N N N -25.999 25.398 16.152 -25.265 25.233 16.359 O3A CNF 5 CNF O3B O3B O -1 1 N N N N N N -25.239 24.406 13.573 -24.827 24.859 13.584 O3B CNF 6 CNF O3U O3U O -1 1 N N N N N N -27.079 26.406 13.905 -27.076 26.326 14.312 O3U CNF 7 CNF O23 O23 O -2 1 N N N N N N -25.377 27.723 15.820 -25.660 27.984 15.990 O23 CNF 8 CNF O13 O13 O -2 1 N N N N N N -23.328 26.054 14.466 -23.055 26.750 15.113 O13 CNF 9 CNF O12 O12 O -2 1 N N N N N N -22.936 29.017 14.824 -22.907 29.586 14.148 O12 CNF 10 CNF O1A O1A O -1 1 N N N N N N -20.933 26.692 13.490 -20.714 27.872 13.613 O1A CNF 11 CNF O1B O1B O -1 1 N N N N N N -21.536 29.158 12.407 -22.617 28.765 11.538 O1B CNF 12 CNF O1U O1U O -1 1 N N N N N N -22.923 27.381 11.504 -22.493 26.074 12.271 O1U CNF 13 CNF O2A O2A O -1 1 N N N N N N -24.292 30.657 16.105 -24.079 29.694 16.577 O2A CNF 14 CNF O2B O2B O -1 1 N N N N N N -26.759 30.048 15.121 -26.673 29.722 14.030 O2B CNF 15 CNF H3A H3A H 0 1 N N N N N N -25.876 24.456 16.135 -26.102 25.075 16.514 H3A CNF 16 CNF H3B H3B H 0 1 N N N N N N -25.432 23.716 14.196 -25.598 24.560 13.326 H3B CNF 17 CNF H3U H3U H 0 1 N N N N N N -27.626 25.732 14.291 -27.551 26.608 14.979 H3U CNF 18 CNF H1A H1A H 0 1 N N N N N N -20.177 27.266 13.473 -20.544 28.114 14.427 H1A CNF 19 CNF H1B H1B H 0 1 N N N N N N -20.610 28.981 12.521 -23.416 28.936 11.251 H1B CNF 20 CNF H1U H1U H 0 1 N N N N N N -22.097 27.221 11.064 -23.167 25.968 11.737 H1U CNF 21 CNF H2A H2A H 0 1 N N N N N N -25.028 31.093 16.517 -24.713 29.982 17.092 H2A CNF 22 CNF H2B H2B H 0 1 N N N N N N -26.745 30.707 15.805 -27.265 29.416 14.583 H2B CNF 23 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag CNF FE1 OU SING N N 1 Y N CNF FE1 O12 SING N N 2 Y N CNF FE1 O1A SING N N 3 Y N CNF FE1 O1B SING N N 4 Y N CNF FE1 O1U SING N N 5 Y N CNF FE2 OU SING N N 6 Y N CNF FE2 O23 SING N N 7 Y N CNF FE2 O12 SING N N 8 Y N CNF FE2 O2A SING N N 9 Y N CNF FE2 O2B SING N N 10 Y N CNF FE3 OU SING N N 11 Y N CNF FE3 O3A SING N N 12 Y N CNF FE3 O3B SING N N 13 Y N CNF FE3 O3U SING N N 14 Y N CNF FE3 O23 SING N N 15 Y N CNF FE3 O13 SING N N 16 Y N CNF O3A H3A SING N N 17 N N CNF O3B H3B SING N N 18 N N CNF O3U H3U SING N N 19 N N CNF O1A H1A SING N N 20 N N CNF O1B H1B SING N N 21 N N CNF O1U H1U SING N N 22 N N CNF O2A H2A SING N N 23 N N CNF O2B H2B SING N N 24 N N CNF O13 FE1 SING N N 25 Y N # 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 CNF InChI InChI 1.06 InChI=1S/3Fe.8H2O.4O/h;;;8*1H2;;;;/q+2;2*+3;;;;;;;;;;;;/p-8 CNF InChIKey InChI 1.06 PYWXFZIPMZFRFQ-UHFFFAOYSA-F CNF SMILES_CANONICAL CACTVS 3.385 "O[Fe]1(O)(O)O[Fe]2(O)(O)O[Fe](O)(O)(O)(O1)O2" CNF SMILES CACTVS 3.385 "O[Fe]1(O)(O)O[Fe]2(O)(O)O[Fe](O)(O)(O)(O1)O2" CNF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "O[Fe]12(O[Fe]3(O1[Fe](O2)(O3)(O)(O)O)(O)(O)O)O" CNF SMILES "OpenEye OEToolkits" 3.1.0.0 "O[Fe]12(O[Fe]3(O1[Fe](O2)(O3)(O)(O)O)(O)(O)O)O" # _pdbx_chem_comp_identifier.comp_id CNF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 3.1.0.0 _pdbx_chem_comp_identifier.identifier "1,1,1,3,3,3,5,5-octakis(oxidanyl)-2,4,6$l^{3},7-tetraoxa-1$l^{6},3$l^{6},5$l^{5}-triferratricyclo[3.1.1.0^{3,6}]heptane" # _pdbx_chem_comp_atom_coordination.geometry_id 1 _pdbx_chem_comp_atom_coordination.comp_id CNF _pdbx_chem_comp_atom_coordination.atom_id FE3 _pdbx_chem_comp_atom_coordination.number 6 _pdbx_chem_comp_atom_coordination.geometry_calculated octahedral _pdbx_chem_comp_atom_coordination.geometry_generic octahedral _pdbx_chem_comp_atom_coordination.geometry_abbr OCT _pdbx_chem_comp_atom_coordination.provenance MetalCoord _pdbx_chem_comp_atom_coordination.representative_entry_id 1R1N # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id CNF _pdbx_chem_comp_atom_coordination_sphere.atom_id FE3 _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Fe,O,O,O,O,O,O}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1R1N # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id CNF _pdbx_chem_comp_pcm.modified_residue_id TYR _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Metal coordination" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom FE2 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom OH _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? _pdbx_chem_comp_pcm.position "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CNF "Create component" 2003-10-16 RCSB CNF "Modify descriptor" 2023-09-23 RCSB CNF "Other modification" 2026-07-08 RCSB CNF "Other modification" 2026-07-17 RCSB CNF "Other modification" 2026-07-31 RCSB #