data_C2C # _chem_comp.id C2C _chem_comp.name "CU-CL-CU LINKAGE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Cl Cu2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2002-11-21 _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 162.545 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C2C _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 1N68 _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 C2C CU2 CU2 CU ? 0 N N N N N N 18.027 11.010 38.764 18.008 10.952 38.616 CU2 C2C 1 C2C CL CL CL -1 0 N N N N N N 16.112 9.795 38.318 16.115 9.781 38.224 CL C2C 2 C2C CU3 CU3 CU ? 0 N N N N N N 14.103 8.474 37.659 14.200 8.604 37.992 CU3 C2C 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 C2C CU2 CL SING N N 1 Y N C2C CL CU3 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 C2C InChI InChI 1.06 InChI=1S/ClH.2Cu/h1H;; C2C InChIKey InChI 1.06 XYAVAGPUXSMZBF-UHFFFAOYSA-N C2C SMILES_CANONICAL CACTVS 3.385 "[Cu][Cl][Cu]" C2C SMILES CACTVS 3.385 "[Cu][Cl][Cu]" C2C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cl([Cu])[Cu]" C2C SMILES "OpenEye OEToolkits" 2.0.7 "Cl([Cu])[Cu]" # _pdbx_chem_comp_identifier.comp_id C2C _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(cuprio-$l^{2}-chloranyl)copper" # 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 _pdbx_chem_comp_atom_coordination.representative_entry_id 1 C2C CU2 4 tetrahedron tetrahedral TET FindGeo 1PF3 1 C2C CU2 4 tetrahedral tetrahedral TET MetalCoord 1PF3 2 C2C CU3 4 tetrahedral tetrahedral TET MetalCoord 1PF3 # 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 _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 C2C CU2 "@TET{Cu,Cl,N,N,N}" MetalCoord 1PF3 2 2 C2C CU3 "@TET{Cu,Cl,N,N,N}" MetalCoord 1PF3 # 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 C2C HIS None "Metal coordination" "Any position" CU2 NE2 ? ? "Amino-acid side chain" 2 C2C HIS None "Metal coordination" "Any position" CU3 ND1 ? ? "Amino-acid side chain" 3 C2C 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 C2C "Create component" 2002-11-21 RCSB C2C "Modify descriptor" 2023-09-23 RCSB C2C "Other modification" 2026-07-17 RCSB C2C "Other modification" 2026-07-31 RCSB #