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 H14 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                    2008-10-14 
_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                        365.838 
_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        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_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  0.004  0.000  0.003  CU   IME 1  
IME O1   O1   O  0 1 N N N -4.802 -12.750 6.884  -0.058 -0.023 1.501  O1   IME 2  
IME O2   O2   O  0 1 N N N -5.096 -17.759 6.420  0.067  0.023  -1.496 O2   IME 3  
IME CG1  1CG  C  0 1 Y N N -2.223 -14.655 3.310  3.646  0.007  0.804  CG1  IME 4  
IME CDC  1CD2 C  0 1 Y N N -2.985 -14.225 4.342  2.359  0.047  1.201  CDC  IME 5  
IME NDB  1ND1 N  0 1 Y N N -2.254 -16.031 3.324  3.664  -0.079 -0.535 NDB  IME 6  
IME CEB  1CE1 C  0 1 Y N N -3.023 -16.375 4.344  2.438  -0.098 -0.981 CEB  IME 7  
IME NEC  1NE2 N  0 1 Y N N -3.493 -15.322 4.996  1.593  -0.015 0.069  NEC  IME 8  
IME CG2  2CG  C  0 1 Y N N -8.030 -16.002 3.887  -3.690 -0.261 0.430  CG2  IME 9  
IME CDM  2CD2 C  0 1 Y N N -7.317 -16.213 5.018  -2.441 -0.478 0.884  CDM  IME 10 
IME NDL  2ND1 N  0 1 Y N N -7.446 -14.933 3.245  -3.598 0.347  -0.763 NDL  IME 11 
IME CEL  2CE1 C  0 1 Y N N -6.459 -14.634 4.070  -2.340 0.520  -1.061 CEL  IME 12 
IME NEM  2NE2 N  0 1 Y N N -6.273 -15.332 5.177  -1.584 0.014  -0.063 NEM  IME 13 
IME CG3  3CG  C  0 1 Y N N -7.401 -16.014 9.654  0.618  3.670  -0.232 CG3  IME 14 
IME CDW  3CD2 C  0 1 Y N N -6.545 -16.403 8.680  1.010  2.401  -0.454 CDW  IME 15 
IME NDV  3ND1 N  0 1 Y N N -7.544 -14.644 9.655  -0.581 3.634  0.370  NDV  IME 16 
IME CEV  3CE1 C  0 1 Y N N -6.750 -14.280 8.664  -0.949 2.391  0.523  CEV  IME 17 
IME NEW  3NE2 N  0 1 Y N N -6.124 -15.262 8.039  0.018  1.589  0.028  NEW  IME 18 
IME CG4  4CG  C  0 1 Y N N -1.115 -15.784 8.786  -0.276 -3.678 0.546  CG4  IME 19 
IME CD6  4CD2 C  0 1 Y N N -1.969 -16.076 7.777  -0.437 -2.415 0.983  CD6  IME 20 
IME ND5  4ND1 N  0 1 Y N N -1.826 -14.771 9.392  0.236  -3.627 -0.692 ND5  IME 21 
IME CE5  4CE1 C  0 1 Y N N -2.910 -14.672 8.648  0.393  -2.379 -1.042 CE5  IME 22 
IME NE6  4NE2 N  0 1 Y N N -3.162 -15.421 7.587  -0.010 -1.590 -0.022 NE6  IME 23 
IME HO1  HO1  H  0 1 N N N -5.697 -12.434 6.928  -0.718 0.633  1.764  HO1  IME 24 
IME HO2  HO2  H  0 1 N N N -4.243 -18.177 6.406  -0.581 -0.622 -1.812 HO2  IME 25 
IME HG1  1HG  H  0 1 N N N -1.689 -14.034 2.606  4.511  0.037  1.450  HG1  IME 26 
IME HD21 1HD2 H  0 0 N N N -3.164 -13.193 4.607  2.002  0.117  2.218  HD21 IME 27 
IME HE11 1HE1 H  0 0 N N N -3.242 -17.397 4.614  2.147  -0.162 -2.020 HE11 IME 28 
IME HG2  2HG  H  0 1 N N N -8.890 -16.563 3.553  -4.605 -0.530 0.936  HG2  IME 29 
IME HD22 2HD2 H  0 0 N N N -7.545 -16.996 5.726  -2.168 -0.949 1.816  HD22 IME 30 
IME HE12 2HE1 H  0 0 N N N -5.798 -13.812 3.838  -1.965 0.985  -1.962 HE12 IME 31 
IME HG3  3HG  H  0 1 N N N -7.902 -16.685 10.336 1.171  4.560  -0.492 HG3  IME 32 
IME HD23 3HD2 H  0 0 N N N -6.249 -17.416 8.450  1.930  2.084  -0.922 HD23 IME 33 
IME HE13 3HE1 H  0 0 N N N -6.621 -13.245 8.382  -1.870 2.059  0.978  HE13 IME 34 
IME HG4  4HG  H  0 1 N N N -0.159 -16.217 9.041  -0.517 -4.576 1.097  HG4  IME 35 
IME HD24 4HD2 H  0 0 N N N -1.699 -16.862 7.088  -0.828 -2.110 1.943  HD24 IME 36 
IME HE14 4HE1 H  0 0 N N N -3.643 -13.928 8.924  0.787  -2.035 -1.986 HE14 IME 37 
# 
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 
# 
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              10.04 O[Cu+2](O)(n1ccnc1)(n2ccnc2)(n3ccnc3)n4ccnc4 
IME InChI            InChI                1.02b 
InChI=1/4C3H3N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H;;2*1H2/q4*-1;+8;;/p-2/f4C3H3N2.Cu.2HO/h;;;;;2*1h/q5m;2*-1/rC12H14CuN8O2/c22-13(23,18-5-1-14-9-18,19-6-2-15-10-19,20-7-3-16-11-20)21-8-4-17-12-21/h1-12,22-23H/q+2 
IME InChIKey         InChI                1.02b VETHGFFXZOQEIU-WJEQCRLICZ 
IME SMILES_CANONICAL CACTVS               3.341 O[Cu++](O)(n1ccnc1)(n2ccnc2)(n3ccnc3)n4ccnc4 
IME SMILES           CACTVS               3.341 O[Cu++](O)(n1ccnc1)(n2ccnc2)(n3ccnc3)n4ccnc4 
IME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cn(cn1)[Cu+2](n2ccnc2)(n3ccnc3)(n4ccnc4)(O)O 
IME SMILES           "OpenEye OEToolkits" 1.5.0 c1cn(cn1)[Cu+2](n2ccnc2)(n3ccnc3)(n4ccnc4)(O)O 
# 
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              10.04 dihydroxy(tetra-1H-imidazol-1-yl)copper(2+) 
IME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dihydroxy-tetra(imidazol-1-yl)copper        
# 
