data_CUO # _chem_comp.id CUO _chem_comp.name "CU2-O2 CLUSTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Cu2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CU-O2-CU LINKAGE" _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2001-08-17 _chem_comp.pdbx_modified_date 2026-07-31 _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 159.091 _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 1JS8 _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 CUO CU1 CU1 CU ? 0 N N N N N N 46.442 2.056 56.782 0.757 0.590 1.123 CU1 CUO 1 CUO CU2 CU2 CU ? 0 N N N N N N 45.375 2.221 60.108 0.522 -0.625 -1.210 CU2 CUO 2 CUO O1 O1 O -1 1 N N N N N N 45.206 2.418 58.205 -0.510 -0.721 0.477 O1 CUO 3 CUO O2 O2 O -1 1 N N N N N N 46.506 2.525 58.601 -0.660 0.595 -0.193 O2 CUO 4 # 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 CUO CU1 O1 SING N N 1 Y N CUO CU1 O2 SING N N 2 Y N CUO CU2 O1 SING N N 3 Y N CUO CU2 O2 SING N N 4 Y N CUO O2 O1 SING N N 5 N 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 CUO SMILES ACDLabs 14.52 "[Cu]1O2[Cu]O12" CUO InChI InChI 1.06 InChI=1S/2Cu.O2/c;;1-2 CUO InChIKey InChI 1.06 ZNSWOKCJBAGVQX-UHFFFAOYSA-N CUO SMILES_CANONICAL CACTVS 3.385 "[Cu]1[O]2[Cu][O]12" CUO SMILES CACTVS 3.385 "[Cu]1[O]2[Cu][O]12" CUO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "O12O([Cu]1)[Cu]2" CUO SMILES "OpenEye OEToolkits" 3.1.0.0 "O12O([Cu]1)[Cu]2" # 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 CUO "SYSTEMATIC NAME" ACDLabs 14.52 "(mu-dioxidanediido-1kappa~2~O~1~,O~2~:2kappa~2~O~1~,O~2~)dicopper" CUO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1$l^{3},3$l^{3}-dioxa-2$l^{2},4$l^{2}-dicuprabicyclo[1.1.0]butane" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CUO _pdbx_chem_comp_synonyms.name "CU-O2-CU LINKAGE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # 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 CUO ASP None "Metal coordination" "Any position" CU1 N ? ? "Amino-acid backbone" 2 CUO HIS None "Metal coordination" "Any position" CU1 NE2 ? ? "Amino-acid side chain" 3 CUO HIS None "Metal coordination" "Any position" CU2 NE2 ? ? "Amino-acid side chain" 4 CUO PRO None "Metal coordination" "Any position" CU1 N ? ? "Amino-acid backbone" 5 CUO PRO None "Metal coordination" "Any position" CU1 O ? ? "Amino-acid backbone" 6 CUO PRO None "Metal coordination" "Any position" CU2 N ? ? "Amino-acid backbone" 7 CUO TYR None "Metal coordination" "Any position" CU2 N ? ? "Amino-acid backbone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CUO "Create component" 2001-08-17 RCSB CUO "Modify descriptor" 2011-06-04 RCSB CUO "Modify synonyms" 2020-06-05 PDBE CUO "Other modification" 2026-07-08 RCSB CUO "Other modification" 2026-07-17 RCSB CUO "Other modification" 2026-07-31 RCSB #