data_IMF # _chem_comp.id IMF _chem_comp.name "TETRA(IMIDAZOLE)DIAQUACOPPER (I)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 Cu N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2001-10-08 _chem_comp.pdbx_modified_date 2023-09-23 _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 371.886 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IMF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1JZG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 IMF CU CU CU 1 0 N N N 26.394 22.934 0.021 ? ? ? CU IMF 1 IMF O1 O1 O 0 1 N N N 23.746 23.141 0.625 ? ? ? O1 IMF 2 IMF O2 O2 O 0 1 N N N ? ? ? ? ? ? O2 IMF 3 IMF CG1 CG1 C 0 1 Y N N 27.083 18.788 -0.027 ? ? ? CG1 IMF 4 IMF CDC C1D2 C 0 1 Y N N 27.510 20.070 -0.104 ? ? ? CDC IMF 5 IMF NDB N1D1 N 0 1 Y N N 25.710 18.849 0.073 ? ? ? NDB IMF 6 IMF CEB C1E1 C 0 1 Y N N 25.322 20.110 0.059 ? ? ? CEB IMF 7 IMF NEC N1E2 N 0 1 Y N N 26.396 20.874 -0.047 ? ? ? NEC IMF 8 IMF CG2 CG2 C 0 1 Y N N 26.951 23.632 4.081 ? ? ? CG2 IMF 9 IMF CDM C2D2 C 0 1 Y N N 27.375 23.721 2.797 ? ? ? CDM IMF 10 IMF NDL N2D1 N 0 1 Y N N 25.702 23.050 4.031 ? ? ? NDL IMF 11 IMF CEL C2E1 C 0 1 Y N N 25.382 22.800 2.775 ? ? ? CEL IMF 12 IMF NEM N2E2 N 0 1 Y N N 26.380 23.198 2.004 ? ? ? NEM IMF 13 IMF CG3 CG3 C 0 1 Y N N ? ? ? ? ? ? CG3 IMF 14 IMF CDW C3D2 C 0 1 Y N N ? ? ? ? ? ? CDW IMF 15 IMF NDV N3D1 N 0 1 Y N N ? ? ? ? ? ? NDV IMF 16 IMF CEV C3E1 C 0 1 Y N N ? ? ? ? ? ? CEV IMF 17 IMF NEW N3E2 N 0 1 Y N N ? ? ? ? ? ? NEW IMF 18 IMF CG4 CG4 C 0 1 Y N N ? ? ? ? ? ? CG4 IMF 19 IMF CD6 C4D2 C 0 1 Y N N ? ? ? ? ? ? CD6 IMF 20 IMF ND5 N4D1 N 0 1 Y N N ? ? ? ? ? ? ND5 IMF 21 IMF CE5 C4E1 C 0 1 Y N N ? ? ? ? ? ? CE5 IMF 22 IMF NE6 N4E2 N 0 1 Y N N ? ? ? ? ? ? NE6 IMF 23 IMF HO11 HO11 H 0 0 N N N 23.548 24.034 0.882 ? ? ? HO11 IMF 24 IMF HO12 HO12 H 0 0 N N N 23.228 22.909 -0.137 ? ? ? HO12 IMF 25 IMF HO21 HO21 H 0 0 N N N ? ? ? ? ? ? HO21 IMF 26 IMF HO22 HO22 H 0 0 N N N ? ? ? ? ? ? HO22 IMF 27 IMF HG1 HG1 H 0 1 N N N 27.694 17.898 -0.041 ? ? ? HG1 IMF 28 IMF HD21 HD21 H 0 0 N N N 28.534 20.400 -0.194 ? ? ? HD21 IMF 29 IMF HD11 HD11 H 0 0 N N N 25.101 18.059 0.145 ? ? ? HD11 IMF 30 IMF H1E2 H1E2 H 0 0 N N N 24.302 20.459 0.123 ? ? ? H1E2 IMF 31 IMF HG2 HG2 H 0 1 N N N 27.483 23.952 4.964 ? ? ? HG2 IMF 32 IMF HD22 HD22 H 0 0 N N N 28.317 24.127 2.460 ? ? ? HD22 IMF 33 IMF HD12 HD12 H 0 0 N N N 25.127 22.848 4.824 ? ? ? HD12 IMF 34 IMF H2E1 H2E1 H 0 0 N N N 24.462 22.348 2.435 ? ? ? H2E1 IMF 35 IMF HG3 HG3 H 0 1 N N N ? ? ? ? ? ? HG3 IMF 36 IMF HD23 HD23 H 0 0 N N N ? ? ? ? ? ? HD23 IMF 37 IMF HD13 HD13 H 0 0 N N N ? ? ? ? ? ? HD13 IMF 38 IMF HG4 HG4 H 0 1 N N N ? ? ? ? ? ? HG4 IMF 39 IMF HD24 HD24 H 0 0 N N N ? ? ? ? ? ? HD24 IMF 40 IMF HD14 HD14 H 0 0 N N N ? ? ? ? ? ? HD14 IMF 41 IMF H4E1 H4E1 H 0 0 N N N ? ? ? ? ? ? H4E1 IMF 42 IMF HC1 HC1 H 0 1 N N N ? ? ? ? ? ? HC1 IMF 43 # 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 IMF CU O1 SING N N 1 IMF CU O2 SING N N 2 IMF CU NEC SING N N 3 IMF CU NEM SING N N 4 IMF CU NEW SING N N 5 IMF CU NE6 SING N N 6 IMF O1 HO11 SING N N 7 IMF O1 HO12 SING N N 8 IMF O2 HO21 SING N N 9 IMF O2 HO22 SING N N 10 IMF CG1 CDC DOUB Y N 11 IMF CG1 NDB SING Y N 12 IMF CG1 HG1 SING N N 13 IMF CDC NEC SING Y N 14 IMF CDC HD21 SING N N 15 IMF NDB CEB SING Y N 16 IMF NDB HD11 SING N N 17 IMF CEB NEC DOUB Y N 18 IMF CEB H1E2 SING N N 19 IMF CG2 CDM DOUB Y N 20 IMF CG2 NDL SING Y N 21 IMF CG2 HG2 SING N N 22 IMF CDM NEM SING Y N 23 IMF CDM HD22 SING N N 24 IMF NDL CEL SING Y N 25 IMF NDL HD12 SING N N 26 IMF CEL NEM DOUB Y N 27 IMF CEL H2E1 SING N N 28 IMF CG3 CDW DOUB Y N 29 IMF CG3 NDV SING Y N 30 IMF CG3 HG3 SING N N 31 IMF CDW NEW SING Y N 32 IMF CDW HD23 SING N N 33 IMF NDV CEV SING Y N 34 IMF NDV HD13 SING N N 35 IMF CEV NEW DOUB Y N 36 IMF CG4 CD6 DOUB Y N 37 IMF CG4 ND5 SING Y N 38 IMF CG4 HG4 SING N N 39 IMF CD6 NE6 SING Y N 40 IMF CD6 HD24 SING N N 41 IMF ND5 CE5 SING Y N 42 IMF ND5 HD14 SING N N 43 IMF CE5 NE6 DOUB Y N 44 IMF CE5 H4E1 SING N N 45 IMF HC1 CEV SING N N 46 # 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 IMF InChI InChI 1.06 "InChI=1S/4C3H4N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H,(H,4,5);;2*1H2/q;;;;+1;;" IMF InChIKey InChI 1.06 HBZDUNQUBNOQIC-UHFFFAOYSA-N IMF SMILES_CANONICAL CACTVS 3.385 "O.O.[Cu+].[nH]1ccnc1.[nH]2ccnc2.[nH]3ccnc3.[nH]4ccnc4" IMF SMILES CACTVS 3.385 "O.O.[Cu+].[nH]1ccnc1.[nH]2ccnc2.[nH]3ccnc3.[nH]4ccnc4" IMF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=C[N](=CN1)[Cu+]([N]2=CNC=C2)([N]3=CNC=C3)([N]4=CNC=C4)([OH2])[OH2]" IMF SMILES "OpenEye OEToolkits" 2.0.7 "C1=C[N](=CN1)[Cu+]([N]2=CNC=C2)([N]3=CNC=C3)([N]4=CNC=C4)([OH2])[OH2]" # _pdbx_chem_comp_identifier.comp_id IMF _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 "tetrakis(1~{H}-imidazol-3-yl)-bis($l^{3}-oxidanyl)copper(1+)" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IMF "Create component" 2001-10-08 RCSB IMF "Modify descriptor" 2023-09-23 RCSB #