data_IME # _chem_comp.id IME _chem_comp.name "TETRA(IMIDAZOLE)DIAQUACOPPER (II)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 Cu N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2001-10-03 _chem_comp.pdbx_modified_date 2011-08-15 _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 367.854 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IME _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1JZI _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 IME CU CU CU 2 0 N N N -4.806 -15.263 6.535 ? ? ? CU IME 1 IME O1 O1 O 0 1 N N N -4.802 -12.750 6.884 ? ? ? O1 IME 2 IME O2 O2 O 0 1 N N N -5.096 -17.759 6.420 ? ? ? O2 IME 3 IME CG1 CG1 C 0 1 Y N N -2.223 -14.655 3.310 ? ? ? CG1 IME 4 IME CDC CDC C 0 1 Y N N -2.985 -14.225 4.342 ? ? ? CDC IME 5 IME NDB NDB N 0 1 Y N N -2.254 -16.031 3.324 ? ? ? NDB IME 6 IME CEB CEB C 0 1 Y N N -3.023 -16.375 4.344 ? ? ? CEB IME 7 IME NEC NEC N 0 1 Y N N -3.493 -15.322 4.996 ? ? ? NEC IME 8 IME CG2 CG2 C 0 1 Y N N -8.030 -16.002 3.887 ? ? ? CG2 IME 9 IME CDM CDM C 0 1 Y N N -7.317 -16.213 5.018 ? ? ? CDM IME 10 IME NDL NDL N 0 1 Y N N -7.446 -14.933 3.245 ? ? ? NDL IME 11 IME CEL CEL C 0 1 Y N N -6.459 -14.634 4.070 ? ? ? CEL IME 12 IME NEM NEM N 0 1 Y N N -6.273 -15.332 5.177 ? ? ? NEM IME 13 IME CG3 CG3 C 0 1 Y N N -7.401 -16.014 9.654 ? ? ? CG3 IME 14 IME CDW CDW C 0 1 Y N N -6.545 -16.403 8.680 ? ? ? CDW IME 15 IME NDV NDV N 0 1 Y N N -7.544 -14.644 9.655 ? ? ? NDV IME 16 IME CEV CEV C 0 1 Y N N -6.750 -14.280 8.664 ? ? ? CEV IME 17 IME NEW NEW N 0 1 Y N N -6.124 -15.262 8.039 ? ? ? NEW IME 18 IME CG4 CG4 C 0 1 Y N N -1.115 -15.784 8.786 ? ? ? CG4 IME 19 IME CD6 CD6 C 0 1 Y N N -1.969 -16.076 7.777 ? ? ? CD6 IME 20 IME ND5 ND5 N 0 1 Y N N -1.826 -14.771 9.392 ? ? ? ND5 IME 21 IME CE5 CE5 C 0 1 Y N N -2.910 -14.672 8.648 ? ? ? CE5 IME 22 IME NE6 NE6 N 0 1 Y N N -3.162 -15.421 7.587 ? ? ? NE6 IME 23 IME HO1 HO1 H 0 1 N N N -4.103 -12.360 6.373 ? ? ? HO1 IME 24 IME HO2 HO2 H 0 1 N N N -4.442 -18.128 5.838 ? ? ? HO2 IME 25 IME HG1 HG1 H 0 1 N N N -1.689 -14.034 2.606 ? ? ? HG1 IME 26 IME HD21 HD21 H 0 0 N N N -3.164 -13.193 4.607 ? ? ? HD21 IME 27 IME HE11 HE11 H 0 0 N N N -3.242 -17.397 4.614 ? ? ? HE11 IME 28 IME HG2 HG2 H 0 1 N N N -8.890 -16.563 3.553 ? ? ? HG2 IME 29 IME HD22 HD22 H 0 0 N N N -7.545 -16.996 5.726 ? ? ? HD22 IME 30 IME HE12 HE12 H 0 0 N N N -5.798 -13.812 3.838 ? ? ? HE12 IME 31 IME HG3 HG3 H 0 1 N N N -7.902 -16.685 10.336 ? ? ? HG3 IME 32 IME HD23 HD23 H 0 0 N N N -6.249 -17.416 8.450 ? ? ? HD23 IME 33 IME HE13 HE13 H 0 0 N N N -6.621 -13.245 8.382 ? ? ? HE13 IME 34 IME HG4 HG4 H 0 1 N N N -0.159 -16.217 9.041 ? ? ? HG4 IME 35 IME HD24 HD24 H 0 0 N N N -1.699 -16.862 7.088 ? ? ? HD24 IME 36 IME HE14 HE14 H 0 0 N N N -3.643 -13.928 8.924 ? ? ? HE14 IME 37 IME H15 H15 H 0 1 N N N -5.636 -12.390 6.606 ? ? ? H15 IME 38 IME H16 H16 H 0 1 N N N -4.993 -18.130 7.288 ? ? ? H16 IME 39 # # 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 IME CU O1 SING N N 1 IME CU O2 SING N N 2 IME CU NEC SING N N 3 IME CU NEM SING N N 4 IME CU NEW SING N N 5 IME CU NE6 SING N N 6 IME O1 HO1 SING N N 7 IME O2 HO2 SING N N 8 IME CG1 CDC DOUB Y N 9 IME CG1 NDB SING Y N 10 IME CG1 HG1 SING N N 11 IME CDC NEC SING Y N 12 IME CDC HD21 SING N N 13 IME NDB CEB DOUB Y N 14 IME CEB NEC SING Y N 15 IME CEB HE11 SING N N 16 IME CG2 CDM DOUB Y N 17 IME CG2 NDL SING Y N 18 IME CG2 HG2 SING N N 19 IME CDM NEM SING Y N 20 IME CDM HD22 SING N N 21 IME NDL CEL DOUB Y N 22 IME CEL NEM SING Y N 23 IME CEL HE12 SING N N 24 IME CG3 CDW DOUB Y N 25 IME CG3 NDV SING Y N 26 IME CG3 HG3 SING N N 27 IME CDW NEW SING Y N 28 IME CDW HD23 SING N N 29 IME NDV CEV DOUB Y N 30 IME CEV NEW SING Y N 31 IME CEV HE13 SING N N 32 IME CG4 CD6 DOUB Y N 33 IME CG4 ND5 SING Y N 34 IME CG4 HG4 SING N N 35 IME CD6 NE6 SING Y N 36 IME CD6 HD24 SING N N 37 IME ND5 CE5 DOUB Y N 38 IME CE5 NE6 SING Y N 39 IME CE5 HE14 SING N N 40 IME O1 H15 SING N N 41 IME O2 H16 SING N N 42 # # 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 IME SMILES ACDLabs 12.01 "n1ccn(c1)[Cu](n2ccnc2)(O)(O)(n3ccnc3)n4ccnc4" IME InChI InChI 1.03 "InChI=1S/4C3H3N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H;;2*1H2/q4*-1;+4;;" IME InChIKey InChI 1.03 QHMVDLPUUJNKGZ-UHFFFAOYSA-N IME SMILES_CANONICAL CACTVS 3.370 "O|[Cu](|O)(n1ccnc1)(n2ccnc2)(n3ccnc3)n4ccnc4" IME SMILES CACTVS 3.370 "O|[Cu](|O)(n1ccnc1)(n2ccnc2)(n3ccnc3)n4ccnc4" IME SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cn(cn1)[Cu](n2ccnc2)(n3ccnc3)(n4ccnc4)([OH2])[OH2]" IME SMILES "OpenEye OEToolkits" 1.7.2 "c1cn(cn1)[Cu](n2ccnc2)(n3ccnc3)(n4ccnc4)([OH2])[OH2]" # # 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 IME "SYSTEMATIC NAME" ACDLabs 12.01 "diaqua(tetra-1H-imidazol-1-yl)copper" IME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "tetra(imidazol-1-yl)-bis($l^{3}-oxidanyl)copper" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IME "Create component" 2001-10-03 RCSB IME "Modify descriptor" 2011-06-04 RCSB IME "Other modification" 2011-08-15 RCSB ##