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                    2008-10-14 
_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        ? 
_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  1CG  C  0 1 N N N 27.083 18.788 -0.027 ? ? ? CG1  IMF 4  
IMF CDC  1CD2 C  0 1 N N N 27.510 20.070 -0.104 ? ? ? CDC  IMF 5  
IMF NDB  1ND1 N  0 1 N N N 25.710 18.849 0.073  ? ? ? NDB  IMF 6  
IMF CEB  1CE1 C  0 1 N N N 25.322 20.110 0.059  ? ? ? CEB  IMF 7  
IMF NEC  1NE2 N  0 1 N N N 26.396 20.874 -0.047 ? ? ? NEC  IMF 8  
IMF CG2  2CG  C  0 1 N N N 26.951 23.632 4.081  ? ? ? CG2  IMF 9  
IMF CDM  2CD2 C  0 1 N N N 27.375 23.721 2.797  ? ? ? CDM  IMF 10 
IMF NDL  2ND1 N  0 1 N N N 25.702 23.050 4.031  ? ? ? NDL  IMF 11 
IMF CEL  2CE1 C  0 1 N N N 25.382 22.800 2.775  ? ? ? CEL  IMF 12 
IMF NEM  2NE2 N  0 1 N N N 26.380 23.198 2.004  ? ? ? NEM  IMF 13 
IMF CG3  3CG  C  0 1 N N N ?      ?      ?      ? ? ? CG3  IMF 14 
IMF CDW  3CD2 C  0 1 N N N ?      ?      ?      ? ? ? CDW  IMF 15 
IMF NDV  3ND1 N  0 1 N N N ?      ?      ?      ? ? ? NDV  IMF 16 
IMF CEV  3CE1 C  0 1 N N N ?      ?      ?      ? ? ? CEV  IMF 17 
IMF NEW  3NE2 N  0 1 N N N ?      ?      ?      ? ? ? NEW  IMF 18 
IMF CG4  4CG  C  0 1 N N N ?      ?      ?      ? ? ? CG4  IMF 19 
IMF CD6  4CD2 C  0 1 N N N ?      ?      ?      ? ? ? CD6  IMF 20 
IMF ND5  4ND1 N  0 1 N N N ?      ?      ?      ? ? ? ND5  IMF 21 
IMF CE5  4CE1 C  0 1 N N N ?      ?      ?      ? ? ? CE5  IMF 22 
IMF NE6  4NE2 N  0 1 N N N ?      ?      ?      ? ? ? NE6  IMF 23 
IMF HO11 1HO1 H  0 0 N N N 23.637 23.165 1.568  ? ? ? HO11 IMF 24 
IMF HO12 2HO1 H  0 0 N N N 23.396 23.939 0.245  ? ? ? HO12 IMF 25 
IMF HO21 1HO2 H  0 0 N N N ?      ?      ?      ? ? ? HO21 IMF 26 
IMF HO22 2HO2 H  0 0 N N N ?      ?      ?      ? ? ? HO22 IMF 27 
IMF HG1  1HG  H  0 1 N N N 27.718 17.886 -0.042 ? ? ? HG1  IMF 28 
IMF HD21 1HD2 H  0 0 N N N 28.560 20.396 -0.195 ? ? ? HD21 IMF 29 
IMF HD11 1HD1 H  0 0 N N N 25.361 18.348 0.890  ? ? ? HD11 IMF 30 
IMF H1E2 2H1E H  0 0 N N N 24.567 20.318 -0.735 ? ? ? H1E2 IMF 31 
IMF HG2  2HG  H  0 1 N N N 27.505 23.963 4.976  ? ? ? HG2  IMF 32 
IMF HD22 2HD2 H  0 0 N N N 28.340 24.137 2.463  ? ? ? HD22 IMF 33 
IMF HD12 2HD1 H  0 0 N N N 24.995 23.613 4.504  ? ? ? HD12 IMF 34 
IMF H2E1 1H2E H  0 0 N N N 25.109 21.732 2.606  ? ? ? H2E1 IMF 35 
IMF HG3  3HG  H  0 1 N N N ?      ?      ?      ? ? ? HG3  IMF 36 
IMF HD23 3HD2 H  0 0 N N N ?      ?      ?      ? ? ? HD23 IMF 37 
IMF HD13 3HD1 H  0 0 N N N ?      ?      ?      ? ? ? HD13 IMF 38 
IMF HG4  4HG  H  0 1 N N N ?      ?      ?      ? ? ? HG4  IMF 39 
IMF HD24 4HD2 H  0 0 N N N ?      ?      ?      ? ? ? HD24 IMF 40 
IMF HD14 4HD1 H  0 0 N N N ?      ?      ?      ? ? ? HD14 IMF 41 
IMF H4E1 1H4E 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 N N 11 
IMF CG1 NDB  SING N N 12 
IMF CG1 HG1  SING N N 13 
IMF CDC NEC  SING N N 14 
IMF CDC HD21 SING N N 15 
IMF NDB CEB  SING N N 16 
IMF NDB HD11 SING N N 17 
IMF CEB NEC  DOUB N N 18 
IMF CEB H1E2 SING N N 19 
IMF CG2 CDM  DOUB N N 20 
IMF CG2 NDL  SING N N 21 
IMF CG2 HG2  SING N N 22 
IMF CDM NEM  SING N N 23 
IMF CDM HD22 SING N N 24 
IMF NDL CEL  SING N N 25 
IMF NDL HD12 SING N N 26 
IMF CEL NEM  DOUB N N 27 
IMF CEL H2E1 SING N N 28 
IMF CG3 CDW  DOUB N N 29 
IMF CG3 NDV  SING N N 30 
IMF CG3 HG3  SING N N 31 
IMF CDW NEW  SING N N 32 
IMF CDW HD23 SING N N 33 
IMF NDV CEV  SING N N 34 
IMF NDV HD13 SING N N 35 
IMF CEV NEW  DOUB N N 36 
IMF CG4 CD6  DOUB N N 37 
IMF CG4 ND5  SING N N 38 
IMF CG4 HG4  SING N N 39 
IMF CD6 NE6  SING N N 40 
IMF CD6 HD24 SING N N 41 
IMF ND5 CE5  SING N N 42 
IMF ND5 HD14 SING N N 43 
IMF CE5 NE6  DOUB N 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                1.02b InChI=1/4C3H4N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H,(H,4,5);;2*1H2/q;;;;+1;;/f/h4*4H;;;/rC12H20CuN8O2/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/h1-12,14-17H,22-23H2/q+1 
IMF InChIKey         InChI                1.02b HBZDUNQUBNOQIC-LRTRPZICCM                                                                                                                                                                             
IMF SMILES_CANONICAL CACTVS               3.341 O|[Cu+](|O)(|n1c[nH]cc1)(|n2c[nH]cc2)(|n3c[nH]cc3)|n4c[nH]cc4                                                                                                                                         
IMF SMILES           CACTVS               3.341 O|[Cu+](|O)(|n1c[nH]cc1)(|n2c[nH]cc2)(|n3c[nH]cc3)|n4c[nH]cc4                                                                                                                                         
IMF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C[N](=CN1)[Cu+]([N]2=CNC=C2)([N]3=CNC=C3)([N]4=CNC=C4)([OH2])[OH2]                                                                                                                                 
IMF SMILES           "OpenEye OEToolkits" 1.5.0 C1=C[N](=CN1)[Cu+]([N]2=CNC=C2)([N]3=CNC=C3)([N]4=CNC=C4)([OH2])[OH2]                                                                                                                                 
# 
