data_MM1
# 
_chem_comp.id                                    MM1 
_chem_comp.name                                  "1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H24 Cu N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CU-CYCLAM 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-17 
_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                        263.870 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MM1 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1YIK 
_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 
MM1 CU1  CU1  CU 0 0 N N N -1.828 29.984 3.299  0.000  0.000  -0.006 CU1  MM1 1  
MM1 C1   C1   C  0 1 N N N -1.664 28.359 0.841  -2.062 -1.382 -0.233 C1   MM1 2  
MM1 C2   C2   C  0 1 N N N -0.357 29.056 0.479  -2.869 -0.163 0.224  C2   MM1 3  
MM1 C3   C3   C  0 1 N N N -0.379 30.547 0.729  -2.073 0.525  1.333  C3   MM1 4  
MM1 N4   N4   N  0 1 N N S -0.321 30.788 2.191  -0.817 1.037  0.849  N4   MM1 5  
MM1 C5   C5   C  0 1 N N N -0.246 32.233 2.491  -1.028 2.185  -0.049 C5   MM1 6  
MM1 C6   C6   C  0 1 N N N -0.543 32.420 3.948  0.035  2.131  -1.159 C6   MM1 7  
MM1 N7   N7   N  0 1 N N S -1.810 31.760 4.273  0.883  0.928  -0.964 N7   MM1 8  
MM1 C8   C8   C  0 1 N N N -2.046 31.774 5.734  2.062  1.382  -0.233 C8   MM1 9  
MM1 C9   C9   C  0 1 N N N -3.319 31.024 6.049  2.869  0.163  0.224  C9   MM1 10 
MM1 C10  C10  C  0 1 N N N -3.246 29.530 5.830  2.073  -0.525 1.333  C10  MM1 11 
MM1 N11  N11  N  0 1 N N R -3.334 29.221 4.402  0.817  -1.037 0.849  N11  MM1 12 
MM1 C12  C12  C  0 1 N N N -3.462 27.778 4.099  1.028  -2.184 -0.050 C12  MM1 13 
MM1 C13  C13  C  0 1 N N N -3.123 27.556 2.638  -0.035 -2.131 -1.159 C13  MM1 14 
MM1 N14  N14  N  0 1 N N R -1.848 28.236 2.308  -0.883 -0.928 -0.964 N14  MM1 15 
MM1 H11A 1H1  H  0 0 N N N -1.743 27.366 0.340  -1.751 -1.960 0.638  H11A MM1 16 
MM1 H12  2H1  H  0 1 N N N -2.536 28.867 0.367  -2.678 -2.004 -0.883 H12  MM1 17 
MM1 H21  1H2  H  0 1 N N N -0.072 28.837 -0.576 -3.838 -0.482 0.608  H21  MM1 18 
MM1 H22  2H2  H  0 1 N N N 0.503  28.580 1.006  -3.009 0.523  -0.611 H22  MM1 19 
MM1 H31  1H3  H  0 1 N N N -1.253 31.046 0.250  -2.663 1.350  1.735  H31  MM1 20 
MM1 H32  2H3  H  0 1 N N N 0.428  31.083 0.177  -1.881 -0.193 2.130  H32  MM1 21 
MM1 HN4  HN4  H  0 1 N N N 0.512  30.307 2.464  ?      ?      ?      HN4  MM1 22 
MM1 H51  1H5  H  0 1 N N N -0.907 32.845 1.834  -2.023 2.128  -0.491 H51  MM1 23 
MM1 H52  2H5  H  0 1 N N N 0.726  32.687 2.188  -0.927 3.114  0.511  H52  MM1 24 
MM1 H61  1H6  H  0 1 N N N -0.538 33.495 4.246  -0.455 2.077  -2.131 H61  MM1 25 
MM1 H62  2H6  H  0 1 N N N 0.294  32.072 4.598  0.656  3.026  -1.113 H62  MM1 26 
MM1 HN7  HN7  H  0 1 N N N -2.620 32.245 3.942  ?      ?      ?      HN7  MM1 27 
MM1 H81  1H8  H  0 1 N N N -2.054 32.809 6.149  2.677  2.003  -0.884 H81  MM1 28 
MM1 H82  2H8  H  0 1 N N N -1.173 31.379 6.305  1.752  1.960  0.637  H82  MM1 29 
MM1 H91  1H9  H  0 1 N N N -4.173 31.457 5.478  3.009  -0.523 -0.612 H91  MM1 30 
MM1 H92  2H9  H  0 1 N N N -3.650 31.246 7.090  3.838  0.482  0.607  H92  MM1 31 
MM1 H101 1H10 H  0 0 N N N -4.018 28.985 6.422  2.663  -1.349 1.734  H101 MM1 32 
MM1 H102 2H10 H  0 0 N N N -2.336 29.085 6.296  1.881  0.193  2.130  H102 MM1 33 
MM1 H11  H11  H  0 1 N N N -4.184 29.676 4.138  ?      ?      ?      H11  MM1 34 
MM1 H121 1H12 H  0 0 N N N -4.464 27.372 4.371  2.023  -2.128 -0.491 H121 MM1 35 
MM1 H122 2H12 H  0 0 N N N -2.849 27.143 4.780  0.928  -3.114 0.511  H122 MM1 36 
MM1 H131 1H13 H  0 0 N N N -3.953 27.871 1.963  0.455  -2.078 -2.131 H131 MM1 37 
MM1 H132 2H13 H  0 0 N N N -3.101 26.473 2.373  -0.656 -3.026 -1.112 H132 MM1 38 
MM1 H14  H14  H  0 1 N N N -1.058 27.699 2.605  ?      ?      ?      H14  MM1 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 
MM1 CU1 N4   SING N N 1  
MM1 CU1 N7   SING N N 2  
MM1 CU1 N11  SING N N 3  
MM1 CU1 N14  SING N N 4  
MM1 C1  C2   SING N N 5  
MM1 C1  N14  SING N N 6  
MM1 C1  H11A SING N N 7  
MM1 C1  H12  SING N N 8  
MM1 C2  C3   SING N N 9  
MM1 C2  H21  SING N N 10 
MM1 C2  H22  SING N N 11 
MM1 C3  N4   SING N N 12 
MM1 C3  H31  SING N N 13 
MM1 C3  H32  SING N N 14 
MM1 N4  C5   SING N N 15 
MM1 N4  HN4  SING N N 16 
MM1 C5  C6   SING N N 17 
MM1 C5  H51  SING N N 18 
MM1 C5  H52  SING N N 19 
MM1 C6  N7   SING N N 20 
MM1 C6  H61  SING N N 21 
MM1 C6  H62  SING N N 22 
MM1 N7  C8   SING N N 23 
MM1 N7  HN7  SING N N 24 
MM1 C8  C9   SING N N 25 
MM1 C8  H81  SING N N 26 
MM1 C8  H82  SING N N 27 
MM1 C9  C10  SING N N 28 
MM1 C9  H91  SING N N 29 
MM1 C9  H92  SING N N 30 
MM1 C10 N11  SING N N 31 
MM1 C10 H101 SING N N 32 
MM1 C10 H102 SING N N 33 
MM1 N11 C12  SING N N 34 
MM1 N11 H11  SING N N 35 
MM1 C12 C13  SING N N 36 
MM1 C12 H121 SING N N 37 
MM1 C12 H122 SING N N 38 
MM1 C13 N14  SING N N 39 
MM1 C13 H131 SING N N 40 
MM1 C13 H132 SING N N 41 
MM1 N14 H14  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 
MM1 InChI            InChI                1.02b InChI=1/C10H24N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/rC10H24CuN4/c1-3-12-7-9-14-5-2-6-15-10-8-13(4-1)11(12,14)15/h12-15H,1-10H2 
MM1 InChIKey         InChI                1.02b LXENXYBNGDTDRA-HIZSJEGXAT                                                                                                                           
MM1 SMILES_CANONICAL CACTVS               3.341 [Cu]|1|2|3|N4CCCN|1CCN|2CCCN|3CC4                                                                                                                   
MM1 SMILES           CACTVS               3.341 [Cu]|1|2|3|N4CCCN|1CCN|2CCCN|3CC4                                                                                                                   
MM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[N@@H]2CC[N@@H]3[Cu]24[N@@H](C1)CC[N@@H]4CCC3                                                                                                    
MM1 SMILES           "OpenEye OEToolkits" 1.5.0 C1C[NH]2CC[NH]3[Cu]24[NH](C1)CC[NH]4CCC3                                                                                                            
# 
