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                   2020-06-17
_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       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_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  -1.828  29.984   3.299  CU1   MM1   1  
MM1  C1    C1    C   0  1  N  N  N  -1.664  28.359   0.841  -1.664  28.359   0.841  C1    MM1   2  
MM1  C2    C2    C   0  1  N  N  N  -0.357  29.056   0.479  -0.357  29.056   0.479  C2    MM1   3  
MM1  C3    C3    C   0  1  N  N  N  -0.379  30.547   0.729  -0.379  30.547   0.729  C3    MM1   4  
MM1  N4    N4    N   0  1  N  N  S  -0.321  30.788   2.191  -0.321  30.788   2.191  N4    MM1   5  
MM1  C5    C5    C   0  1  N  N  N  -0.246  32.233   2.491  -0.246  32.233   2.491  C5    MM1   6  
MM1  C6    C6    C   0  1  N  N  N  -0.543  32.420   3.948  -0.543  32.420   3.948  C6    MM1   7  
MM1  N7    N7    N   0  1  N  N  S  -1.810  31.760   4.273  -1.810  31.760   4.273  N7    MM1   8  
MM1  C8    C8    C   0  1  N  N  N  -2.046  31.774   5.734  -2.046  31.774   5.734  C8    MM1   9  
MM1  C9    C9    C   0  1  N  N  N  -3.319  31.024   6.049  -3.319  31.024   6.049  C9    MM1  10  
MM1  C10   C10   C   0  1  N  N  N  -3.246  29.530   5.830  -3.246  29.530   5.830  C10   MM1  11  
MM1  N11   N11   N   0  1  N  N  R  -3.334  29.221   4.402  -3.334  29.221   4.402  N11   MM1  12  
MM1  C12   C12   C   0  1  N  N  N  -3.462  27.778   4.099  -3.462  27.778   4.099  C12   MM1  13  
MM1  C13   C13   C   0  1  N  N  N  -3.123  27.556   2.638  -3.123  27.556   2.638  C13   MM1  14  
MM1  N14   N14   N   0  1  N  N  R  -1.848  28.236   2.308  -1.848  28.236   2.308  N14   MM1  15  
MM1  H11A  1H1   H   0  0  N  N  N  -1.743  27.366   0.340  -1.743  27.366   0.340  H11A  MM1  16  
MM1  H12   2H1   H   0  1  N  N  N  -2.536  28.867   0.367  -2.536  28.867   0.367  H12   MM1  17  
MM1  H21   1H2   H   0  1  N  N  N  -0.072  28.837  -0.576  -0.072  28.837  -0.576  H21   MM1  18  
MM1  H22   2H2   H   0  1  N  N  N   0.503  28.580   1.006   0.503  28.580   1.006  H22   MM1  19  
MM1  H31   1H3   H   0  1  N  N  N  -1.253  31.046   0.250  -1.253  31.046   0.250  H31   MM1  20  
MM1  H32   2H3   H   0  1  N  N  N   0.428  31.083   0.177   0.428  31.083   0.177  H32   MM1  21  
MM1  HN4   HN4   H   0  1  N  N  N   0.512  30.307   2.464   0.512  30.307   2.464  HN4   MM1  22  
MM1  H51   1H5   H   0  1  N  N  N  -0.907  32.845   1.834  -0.907  32.845   1.834  H51   MM1  23  
MM1  H52   2H5   H   0  1  N  N  N   0.726  32.687   2.188   0.726  32.687   2.188  H52   MM1  24  
MM1  H61   1H6   H   0  1  N  N  N  -0.538  33.495   4.246  -0.538  33.495   4.246  H61   MM1  25  
MM1  H62   2H6   H   0  1  N  N  N   0.294  32.072   4.598   0.294  32.072   4.598  H62   MM1  26  
MM1  HN7   HN7   H   0  1  N  N  N  -2.620  32.245   3.942  -2.620  32.245   3.942  HN7   MM1  27  
MM1  H81   1H8   H   0  1  N  N  N  -2.054  32.809   6.149  -2.054  32.809   6.149  H81   MM1  28  
MM1  H82   2H8   H   0  1  N  N  N  -1.173  31.379   6.305  -1.173  31.379   6.305  H82   MM1  29  
MM1  H91   1H9   H   0  1  N  N  N  -4.173  31.457   5.478  -4.173  31.457   5.478  H91   MM1  30  
MM1  H92   2H9   H   0  1  N  N  N  -3.650  31.246   7.090  -3.650  31.246   7.090  H92   MM1  31  
MM1  H101  1H10  H   0  0  N  N  N  -4.018  28.985   6.422  -4.018  28.985   6.422  H101  MM1  32  
MM1  H102  2H10  H   0  0  N  N  N  -2.336  29.085   6.296  -2.336  29.085   6.296  H102  MM1  33  
MM1  H11   H11   H   0  1  N  N  N  -4.184  29.676   4.138  -4.184  29.676   4.138  H11   MM1  34  
MM1  H121  1H12  H   0  0  N  N  N  -4.464  27.372   4.371  -4.464  27.372   4.371  H121  MM1  35  
MM1  H122  2H12  H   0  0  N  N  N  -2.849  27.143   4.780  -2.849  27.143   4.780  H122  MM1  36  
MM1  H131  1H13  H   0  0  N  N  N  -3.953  27.871   1.963  -3.953  27.871   1.963  H131  MM1  37  
MM1  H132  2H13  H   0  0  N  N  N  -3.101  26.473   2.373  -3.101  26.473   2.373  H132  MM1  38  
MM1  H14   H14   H   0  1  N  N  N  -1.058  27.699   2.605  -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                 1.03   "InChI=1S/C10H24N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;"  
MM1  InChIKey          InChI                 1.03   LXENXYBNGDTDRA-UHFFFAOYSA-N  
MM1  SMILES_CANONICAL  CACTVS                3.385  "[Cu]|1|2|3|N4CCCN|1CCN|2CCCN|3CC4"  
MM1  SMILES            CACTVS                3.385  "[Cu]|1|2|3|N4CCCN|1CCN|2CCCN|3CC4"  
MM1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.5  "C1C[N@@H]2CC[N@@H]3[Cu]24[N@@H](C1)CC[N@@H]4CCC3"  
MM1  SMILES            "OpenEye OEToolkits"  1.7.5  "C1C[NH]2CC[NH]3[Cu]24[NH](C1)CC[NH]4CCC3"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MM1  "Create component"    2005-01-17  RCSB  
MM1  "Modify descriptor"   2012-01-05  RCSB  
MM1  "Modify coordinates"  2012-01-05  RCSB  
MM1  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     MM1
_pdbx_chem_comp_synonyms.name        CU-CYCLAM
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
