data_MM2
# 
_chem_comp.id                                    MM2 
_chem_comp.name                                  "1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H54 Cu2 N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CU-BICYCLAM 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-24 
_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                        629.874 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MM2 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1YIL 
_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 
MM2 CU1  CU1  CU 0 0 N N N 1.328  25.659 34.282 1.328  25.659 34.282 CU1  MM2 1  
MM2 C1   C1   C  0 1 N N N 2.833  24.349 32.067 2.833  24.349 32.067 C1   MM2 2  
MM2 C2   C2   C  0 1 N N N 3.727  25.578 31.932 3.727  25.578 31.932 C2   MM2 3  
MM2 C3   C3   C  0 1 N N N 2.960  26.884 32.023 2.960  26.884 32.023 C3   MM2 4  
MM2 N4   N4   N  0 1 N N N 2.448  27.099 33.400 2.448  27.099 33.400 N4   MM2 5  
MM2 C5   C5   C  0 1 N N N 1.730  28.399 33.546 1.730  28.399 33.546 C5   MM2 6  
MM2 C6   C6   C  0 1 N N N 1.077  28.397 34.913 1.077  28.397 34.913 C6   MM2 7  
MM2 N7   N7   N  0 1 N N N 0.259  27.169 35.085 0.259  27.169 35.085 N7   MM2 8  
MM2 C8   C8   C  0 1 N N N -0.220 26.979 36.478 -0.220 26.979 36.478 C8   MM2 9  
MM2 C9   C9   C  0 1 N N N -0.995 25.681 36.695 -0.995 25.681 36.695 C9   MM2 10 
MM2 C10  C10  C  0 1 N N N -0.158 24.420 36.580 -0.158 24.420 36.580 C10  MM2 11 
MM2 N11  N11  N  0 1 N N N 0.244  24.204 35.169 0.244  24.204 35.169 N11  MM2 12 
MM2 C12  C12  C  0 1 N N N 1.019  22.951 35.033 1.019  22.951 35.033 C12  MM2 13 
MM2 C13  C13  C  0 1 N N N 1.609  22.925 33.645 1.609  22.925 33.645 C13  MM2 14 
MM2 N14  N14  N  0 1 N N N 2.403  24.156 33.471 2.403  24.156 33.471 N14  MM2 15 
MM2 CU2  CU2  CU 0 0 N N N ?      ?      ?      0.000  0.000  0.000  CU2  MM2 16 
MM2 C4   C4   C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C4   MM2 17 
MM2 C7   C7   C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C7   MM2 18 
MM2 C11  C11  C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C11  MM2 19 
MM2 N1   N1   N  0 1 N N N ?      ?      ?      0.000  0.000  0.000  N1   MM2 20 
MM2 C14  C14  C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C14  MM2 21 
MM2 C15  C15  C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C15  MM2 22 
MM2 N2   N2   N  0 1 N N N ?      ?      ?      0.000  0.000  0.000  N2   MM2 23 
MM2 C16  C16  C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C16  MM2 24 
MM2 C17  C17  C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C17  MM2 25 
MM2 C18  C18  C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C18  MM2 26 
MM2 N3   N3   N  0 1 N N N ?      ?      ?      0.000  0.000  0.000  N3   MM2 27 
MM2 C19  C19  C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C19  MM2 28 
MM2 C20  C20  C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C20  MM2 29 
MM2 N5   N5   N  0 1 N N N ?      ?      ?      0.000  0.000  0.000  N5   MM2 30 
MM2 C21  C21  C  0 1 Y N N ?      ?      ?      0.000  0.000  0.000  C21  MM2 31 
MM2 C22  C22  C  0 1 Y N N ?      ?      ?      0.000  0.000  0.000  C22  MM2 32 
MM2 C23  C23  C  0 1 Y N N ?      ?      ?      0.000  0.000  0.000  C23  MM2 33 
MM2 C24  C24  C  0 1 Y N N ?      ?      ?      0.000  0.000  0.000  C24  MM2 34 
MM2 C25  C25  C  0 1 Y N N ?      ?      ?      0.000  0.000  0.000  C25  MM2 35 
MM2 C26  C26  C  0 1 Y N N ?      ?      ?      0.000  0.000  0.000  C26  MM2 36 
MM2 C27  C27  C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C27  MM2 37 
MM2 C28  C28  C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C28  MM2 38 
MM2 H11A H11A H  0 0 N N N 1.942  24.484 31.436 1.942  24.484 31.436 H11A MM2 39 
MM2 H12  H12  H  0 1 N N N 3.404  23.464 31.750 3.404  23.464 31.750 H12  MM2 40 
MM2 H21A H21A H  0 0 N N N 4.469  25.556 32.744 4.469  25.556 32.744 H21A MM2 41 
MM2 H22  H22  H  0 1 N N N 4.195  25.538 30.937 4.195  25.538 30.937 H22  MM2 42 
MM2 H31  H31  H  0 1 N N N 3.631  27.714 31.756 3.631  27.714 31.756 H31  MM2 43 
MM2 H32  H32  H  0 1 N N N 2.106  26.842 31.331 2.106  26.842 31.331 H32  MM2 44 
MM2 H51  H51  H  0 1 N N N 2.438  29.237 33.463 2.438  29.237 33.463 H51  MM2 45 
MM2 H52  H52  H  0 1 N N N 0.976  28.520 32.754 0.976  28.520 32.754 H52  MM2 46 
MM2 H61  H61  H  0 1 N N N 1.857  28.425 35.688 1.857  28.425 35.688 H61  MM2 47 
MM2 H62  H62  H  0 1 N N N 0.426  29.279 35.003 0.426  29.279 35.003 H62  MM2 48 
MM2 HN7  HN7  H  0 1 N N N -0.612 27.226 34.598 -0.612 27.226 34.598 HN7  MM2 49 
MM2 H81  H81  H  0 1 N N N 0.658  26.966 37.141 0.658  26.966 37.141 H81  MM2 50 
MM2 H82  H82  H  0 1 N N N -0.911 27.806 36.696 -0.911 27.806 36.696 H82  MM2 51 
MM2 H91  H91  H  0 1 N N N -1.423 25.710 37.708 -1.423 25.710 37.708 H91  MM2 52 
MM2 H92  H92  H  0 1 N N N -1.753 25.630 35.900 -1.753 25.630 35.900 H92  MM2 53 
MM2 H101 H101 H  0 0 N N N 0.743  24.524 37.203 0.743  24.524 37.203 H101 MM2 54 
MM2 H102 H102 H  0 0 N N N -0.752 23.560 36.922 -0.752 23.560 36.922 H102 MM2 55 
MM2 H11  H11  H  0 1 N N N -0.638 24.183 34.699 -0.638 24.183 34.699 H11  MM2 56 
MM2 H121 H121 H  0 0 N N N 1.821  22.920 35.785 1.821  22.920 35.785 H121 MM2 57 
MM2 H122 H122 H  0 0 N N N 0.369  22.078 35.191 0.369  22.078 35.191 H122 MM2 58 
MM2 H131 H131 H  0 0 N N N 2.253  22.041 33.525 2.253  22.041 33.525 H131 MM2 59 
MM2 H132 H132 H  0 0 N N N 0.811  22.873 32.890 0.811  22.873 32.889 H132 MM2 60 
MM2 H14  H14  H  0 1 N N N 3.279  24.110 33.951 3.279  24.110 33.951 H14  MM2 61 
MM2 H41  H41  H  0 1 N N N ?      ?      ?      0.000  0.000  0.000  H41  MM2 62 
MM2 H42  H42  H  0 1 N N N ?      ?      ?      0.000  0.000  0.000  H42  MM2 63 
MM2 H71  H71  H  0 1 N N N ?      ?      ?      0.000  0.000  0.000  H71  MM2 64 
MM2 H72  H72  H  0 1 N N N ?      ?      ?      0.000  0.000  0.000  H72  MM2 65 
MM2 H111 H111 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H111 MM2 66 
MM2 H112 H112 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H112 MM2 67 
MM2 H141 H141 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H141 MM2 68 
MM2 H142 H142 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H142 MM2 69 
MM2 H151 H151 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H151 MM2 70 
MM2 H152 H152 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H152 MM2 71 
MM2 HN2  HN2  H  0 1 N N N ?      ?      ?      0.000  0.000  0.000  HN2  MM2 72 
MM2 H161 H161 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H161 MM2 73 
MM2 H162 H162 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H162 MM2 74 
MM2 H171 H171 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H171 MM2 75 
MM2 H172 H172 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H172 MM2 76 
MM2 H181 H181 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H181 MM2 77 
MM2 H182 H182 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H182 MM2 78 
MM2 HN3  HN3  H  0 1 N N N ?      ?      ?      0.000  0.000  0.000  HN3  MM2 79 
MM2 H191 H191 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H191 MM2 80 
MM2 H192 H192 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H192 MM2 81 
MM2 H201 H201 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H201 MM2 82 
MM2 H202 H202 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H202 MM2 83 
MM2 HN5  HN5  H  0 1 N N N ?      ?      ?      0.000  0.000  0.000  HN5  MM2 84 
MM2 H21  H21  H  0 1 N N N ?      ?      ?      0.000  0.000  0.000  H21  MM2 85 
MM2 H23  H23  H  0 1 N N N ?      ?      ?      0.000  0.000  0.000  H23  MM2 86 
MM2 H24  H24  H  0 1 N N N ?      ?      ?      0.000  0.000  0.000  H24  MM2 87 
MM2 H26  H26  H  0 1 N N N ?      ?      ?      0.000  0.000  0.000  H26  MM2 88 
MM2 H271 H271 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H271 MM2 89 
MM2 H272 H272 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H272 MM2 90 
MM2 H281 H281 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H281 MM2 91 
MM2 H282 H282 H  0 0 N N N ?      ?      ?      0.000  0.000  0.000  H282 MM2 92 
# 
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 
MM2 CU1 N4   SING N N 1   
MM2 CU1 N7   SING N N 2   
MM2 CU1 N11  SING N N 3   
MM2 CU1 N14  SING N N 4   
MM2 C1  C2   SING N N 5   
MM2 C1  N14  SING N N 6   
MM2 C1  H11A SING N N 7   
MM2 C1  H12  SING N N 8   
MM2 C2  C3   SING N N 9   
MM2 C2  H21A SING N N 10  
MM2 C2  H22  SING N N 11  
MM2 C3  N4   SING N N 12  
MM2 C3  H31  SING N N 13  
MM2 C3  H32  SING N N 14  
MM2 N4  C5   SING N N 15  
MM2 N4  C28  SING N N 16  
MM2 C5  C6   SING N N 17  
MM2 C5  H51  SING N N 18  
MM2 C5  H52  SING N N 19  
MM2 C6  N7   SING N N 20  
MM2 C6  H61  SING N N 21  
MM2 C6  H62  SING N N 22  
MM2 N7  C8   SING N N 23  
MM2 N7  HN7  SING N N 24  
MM2 C8  C9   SING N N 25  
MM2 C8  H81  SING N N 26  
MM2 C8  H82  SING N N 27  
MM2 C9  C10  SING N N 28  
MM2 C9  H91  SING N N 29  
MM2 C9  H92  SING N N 30  
MM2 C10 N11  SING N N 31  
MM2 C10 H101 SING N N 32  
MM2 C10 H102 SING N N 33  
MM2 N11 C12  SING N N 34  
MM2 N11 H11  SING N N 35  
MM2 C12 C13  SING N N 36  
MM2 C12 H121 SING N N 37  
MM2 C12 H122 SING N N 38  
MM2 C13 N14  SING N N 39  
MM2 C13 H131 SING N N 40  
MM2 C13 H132 SING N N 41  
MM2 N14 H14  SING N N 42  
MM2 CU2 N1   SING N N 43  
MM2 CU2 N2   SING N N 44  
MM2 CU2 N3   SING N N 45  
MM2 CU2 N5   SING N N 46  
MM2 C4  C7   SING N N 47  
MM2 C4  N5   SING N N 48  
MM2 C4  H41  SING N N 49  
MM2 C4  H42  SING N N 50  
MM2 C7  C11  SING N N 51  
MM2 C7  H71  SING N N 52  
MM2 C7  H72  SING N N 53  
MM2 C11 N1   SING N N 54  
MM2 C11 H111 SING N N 55  
MM2 C11 H112 SING N N 56  
MM2 N1  C14  SING N N 57  
MM2 N1  C27  SING N N 58  
MM2 C14 C15  SING N N 59  
MM2 C14 H141 SING N N 60  
MM2 C14 H142 SING N N 61  
MM2 C15 N2   SING N N 62  
MM2 C15 H151 SING N N 63  
MM2 C15 H152 SING N N 64  
MM2 N2  C16  SING N N 65  
MM2 N2  HN2  SING N N 66  
MM2 C16 C17  SING N N 67  
MM2 C16 H161 SING N N 68  
MM2 C16 H162 SING N N 69  
MM2 C17 C18  SING N N 70  
MM2 C17 H171 SING N N 71  
MM2 C17 H172 SING N N 72  
MM2 C18 N3   SING N N 73  
MM2 C18 H181 SING N N 74  
MM2 C18 H182 SING N N 75  
MM2 N3  C19  SING N N 76  
MM2 N3  HN3  SING N N 77  
MM2 C19 C20  SING N N 78  
MM2 C19 H191 SING N N 79  
MM2 C19 H192 SING N N 80  
MM2 C20 N5   SING N N 81  
MM2 C20 H201 SING N N 82  
MM2 C20 H202 SING N N 83  
MM2 N5  HN5  SING N N 84  
MM2 C21 C22  SING Y N 85  
MM2 C21 C26  DOUB Y N 86  
MM2 C21 H21  SING N N 87  
MM2 C22 C23  DOUB Y N 88  
MM2 C22 C27  SING N N 89  
MM2 C23 C24  SING Y N 90  
MM2 C23 H23  SING N N 91  
MM2 C24 C25  DOUB Y N 92  
MM2 C24 H24  SING N N 93  
MM2 C25 C26  SING Y N 94  
MM2 C25 C28  SING N N 95  
MM2 C26 H26  SING N N 96  
MM2 C27 H271 SING N N 97  
MM2 C27 H272 SING N N 98  
MM2 C28 H281 SING N N 99  
MM2 C28 H282 SING N N 100 
# 
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 
MM2 InChI            InChI                1.02b 
;InChI=1/C28H54N8.2Cu/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;/h5-8,29-34H,1-4,9-26H2;;/rC28H54Cu2N8/c1-9-31-15-17-33-13-3-21-37(23-19-35(11-1)29(31,33)37)25-27-5-7-28(8-6-27)26-38-22-4-14-34-18-16-32-10-2-12-36(20-24-38)30(32,34)38/h5-8,31-36H,1-4,9-26H2
;
MM2 InChIKey         InChI                1.02b GHGCMYAFNMSZEX-ZVIXFHTHAT 
MM2 SMILES_CANONICAL CACTVS               3.341 [Cu]|1|2|3|N4CCCN|1CCN|2(CCCN|3CC4)Cc5ccc(CN67|[Cu]|8|9|N(CCCN|8CC6)CCN|9CCC7)cc5 
MM2 SMILES           CACTVS               3.341 [Cu]|1|2|3|N4CCCN|1CCN|2(CCCN|3CC4)Cc5ccc(CN67|[Cu]|8|9|N(CCCN|8CC6)CCN|9CCC7)cc5 
MM2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[N@]23CCC[N@H]4[Cu@@]25[N@H](CCC[N@H]5CC3)CC4)C[N@@]67CCC[N@H]8[Cu]69[N@H](CCC[N@H]9CC7)CC8 
MM2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[N]23CCC[NH]4[Cu]25[NH](CCC[NH]5CC3)CC4)C[N]67CCC[NH]8[Cu]69[NH](CCC[NH]9CC7)CC8 
# 
