data_C2O # _chem_comp.id C2O _chem_comp.name "CU-O-CU LINKAGE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Cu2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-09-16 _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 143.091 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C2O _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 1AOZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 C2O CU2 CU2 CU ? 0 N N N N N N 38.272 12.716 55.936 38.319 12.750 55.959 CU2 C2O 1 C2O CU3 CU3 CU ? 0 N N N N N N 35.732 11.412 53.525 35.739 11.375 53.467 CU3 C2O 2 C2O O1 O1 O -2 1 N N N N N N 37.497 12.002 54.240 37.520 12.006 54.236 O1 C2O 3 # 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 C2O CU2 O1 SING N N 1 Y N C2O CU3 O1 SING N N 2 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 C2O SMILES_CANONICAL CACTVS 3.341 "[Cu]O[Cu]" C2O SMILES CACTVS 3.341 "[Cu]O[Cu]" C2O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "O([Cu])[Cu]" C2O SMILES "OpenEye OEToolkits" 1.5.0 "O([Cu])[Cu]" C2O InChI InChI 1.03 InChI=1S/2Cu.O C2O InChIKey InChI 1.03 BERDEBHAJNAUOM-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id C2O _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 cupriooxycopper # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance 1 C2O CU2 3 "tetrahedron with a vacancy" pyramidal TEV FindGeo 2 C2O CU2 4 tetrahedron tetrahedral TET FindGeo 2 C2O CU2 4 tetrahedral tetrahedral TET MetalCoord 3 C2O CU2 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 3 C2O CU2 4 "trigonal bipyramid with a vacancy (axial)" "trigonal pyramidal" BVA FindGeo 4 C2O CU3 3 "tetrahedron with a vacancy" pyramidal TEV FindGeo 5 C2O CU3 4 tetrahedral tetrahedral TET MetalCoord 5 C2O CU3 4 tetrahedron tetrahedral TET FindGeo 6 C2O CU3 3 trigonal-planar "trigonal planar" TPL MetalCoord 7 C2O CU3 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 7 C2O CU3 4 "trigonal bipyramid with a vacancy (axial)" "trigonal pyramidal" BVA FindGeo # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance 1 2 C2O CU2 "@TET{Cu,N,N,N,O}" MetalCoord 2 2 C2O CU2 "@TET{Cu,C,N,N,O}" MetalCoord 3 3 C2O CU2 "@TPY{Cu,N,N,N,O}" MetalCoord 4 3 C2O CU2 "@TPY{Cu,N,N,O,N}" MetalCoord 5 5 C2O CU3 "@TET{Cu,N,N,N,O}" MetalCoord 6 5 C2O CU3 "@TET{Cu,C,N,N,O}" MetalCoord 7 6 C2O CU3 "@TPL{Cu,N,N,N}" MetalCoord 8 7 C2O CU3 "@TPY{Cu,N,N,N,O}" MetalCoord 9 7 C2O CU3 "@TPY{Cu,N,N,O,N}" MetalCoord # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 C2O HIS None "Metal coordination" "Any position" CU2 NE2 ? ? "Amino-acid side chain" 2 C2O HIS None "Metal coordination" "Any position" CU2 ND1 ? ? "Amino-acid side chain" 3 C2O HIS None "Metal coordination" "Any position" CU3 ND1 ? ? "Amino-acid side chain" 4 C2O HIS None "Metal coordination" "Any position" CU3 NE2 ? ? "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 C2O "Create component" 1999-07-08 RCSB C2O "Modify descriptor" 2011-06-04 RCSB C2O "Other modification" 2026-07-17 RCSB C2O "Other modification" 2026-07-31 RCSB C2O "Other modification" 2026-09-16 RCSB #