data_MM6
#

_chem_comp.id                                   MM6
_chem_comp.name                                 "NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H20 N4 Ni"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "NICKEL(II)(CYCLAM)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-06-19
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       254.986
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MM6
_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       ?
_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
MM6  C13   C13   C   0  1  N  N  N   0.606  30.031  1.772  ?  ?  ?  C13   MM6   1  
MM6  N14   N14   N   0  1  N  N  N  -0.251  28.858  1.950  ?  ?  ?  N14   MM6   2  
MM6  C1    C1    C   0  1  N  N  N  -0.088  27.642  1.163  ?  ?  ?  C1    MM6   3  
MM6  NI1   NI1   NI  0  0  N  N  N  -1.686  28.994  3.349  ?  ?  ?  NI1   MM6   4  
MM6  C12   C12   C   0  1  N  N  N   0.453  31.009  2.961  ?  ?  ?  C12   MM6   5  
MM6  N11   N11   N   0  1  N  N  N  -0.780  30.749  3.711  ?  ?  ?  N11   MM6   6  
MM6  C10   C10   C   0  1  N  N  N  -1.338  31.705  4.666  ?  ?  ?  C10   MM6   7  
MM6  C9    C9    C   0  1  N  N  N  -1.934  30.876  5.805  ?  ?  ?  C9    MM6   8  
MM6  C8    C8    C   0  1  N  N  N  -3.333  30.351  5.494  ?  ?  ?  C8    MM6   9  
MM6  N7    N7    N   0  1  N  N  N  -3.134  29.125  4.735  ?  ?  ?  N7    MM6  10  
MM6  C6    C6    C   0  1  N  N  N  -3.962  27.935  4.921  ?  ?  ?  C6    MM6  11  
MM6  C5    C5    C   0  1  N  N  N  -3.886  27.043  3.663  ?  ?  ?  C5    MM6  12  
MM6  N4    N4    N   0  1  N  N  N  -2.604  27.245  2.988  ?  ?  ?  N4    MM6  13  
MM6  C3    C3    C   0  1  N  N  N  -2.014  26.250  2.099  ?  ?  ?  C3    MM6  14  
MM6  C2    C2    C   0  1  N  N  N  -0.503  26.503  2.098  ?  ?  ?  C2    MM6  15  
MM6  H131  1H13  H   0  0  N  N  N   1.654  29.703  1.710  ?  ?  ?  H131  MM6  16  
MM6  H132  2H13  H   0  0  N  N  N   0.309  30.549  0.848  ?  ?  ?  H132  MM6  17  
MM6  H11   1H1   H   0  1  N  N  N  -0.724  27.666  0.266  ?  ?  ?  H11   MM6  18  
MM6  H12   2H1   H   0  1  N  N  N   0.944  27.522  0.803  ?  ?  ?  H12   MM6  19  
MM6  H121  1H12  H   0  0  N  N  N   1.313  30.885  3.636  ?  ?  ?  H121  MM6  20  
MM6  H122  2H12  H   0  0  N  N  N   0.409  32.034  2.565  ?  ?  ?  H122  MM6  21  
MM6  H101  1H10  H   0  0  N  N  N  -0.552  32.374  5.046  ?  ?  ?  H101  MM6  22  
MM6  H102  2H10  H   0  0  N  N  N  -2.102  32.340  4.194  ?  ?  ?  H102  MM6  23  
MM6  H91   1H9   H   0  1  N  N  N  -1.275  30.015  5.987  ?  ?  ?  H91   MM6  24  
MM6  H92   2H9   H   0  1  N  N  N  -2.015  31.533  6.684  ?  ?  ?  H92   MM6  25  
MM6  H81   1H8   H   0  1  N  N  N  -3.903  31.085  4.906  ?  ?  ?  H81   MM6  26  
MM6  H82   2H8   H   0  1  N  N  N  -3.910  30.169  6.413  ?  ?  ?  H82   MM6  27  
MM6  H61   1H6   H   0  1  N  N  N  -5.005  28.240  5.090  ?  ?  ?  H61   MM6  28  
MM6  H62   2H6   H   0  1  N  N  N  -3.595  27.369  5.790  ?  ?  ?  H62   MM6  29  
MM6  H51   1H5   H   0  1  N  N  N  -4.705  27.309  2.978  ?  ?  ?  H51   MM6  30  
MM6  H52   2H5   H   0  1  N  N  N  -3.978  25.988  3.960  ?  ?  ?  H52   MM6  31  
MM6  H31   1H3   H   0  1  N  N  N  -2.421  26.354  1.082  ?  ?  ?  H31   MM6  32  
MM6  H32   2H3   H   0  1  N  N  N  -2.243  25.230  2.441  ?  ?  ?  H32   MM6  33  
MM6  H21   1H2   H   0  1  N  N  N   0.001  25.583  1.767  ?  ?  ?  H21   MM6  34  
MM6  H22   2H2   H   0  1  N  N  N  -0.215  26.792  3.120  ?  ?  ?  H22   MM6  35  
#   #
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
MM6  C13  N14   SING  N  N   1  
MM6  C13  C12   SING  N  N   2  
MM6  C13  H131  SING  N  N   3  
MM6  C13  H132  SING  N  N   4  
MM6  N14  C1    SING  N  N   5  
MM6  N14  NI1   SING  N  N   6  
MM6  C1   C2    SING  N  N   7  
MM6  C1   H11   SING  N  N   8  
MM6  C1   H12   SING  N  N   9  
MM6  NI1  N4    SING  N  N  10  
MM6  NI1  N11   SING  N  N  11  
MM6  NI1  N7    SING  N  N  12  
MM6  C12  N11   SING  N  N  13  
MM6  C12  H121  SING  N  N  14  
MM6  C12  H122  SING  N  N  15  
MM6  N11  C10   SING  N  N  16  
MM6  C10  C9    SING  N  N  17  
MM6  C10  H101  SING  N  N  18  
MM6  C10  H102  SING  N  N  19  
MM6  C9   C8    SING  N  N  20  
MM6  C9   H91   SING  N  N  21  
MM6  C9   H92   SING  N  N  22  
MM6  C8   N7    SING  N  N  23  
MM6  C8   H81   SING  N  N  24  
MM6  C8   H82   SING  N  N  25  
MM6  N7   C6    SING  N  N  26  
MM6  C6   C5    SING  N  N  27  
MM6  C6   H61   SING  N  N  28  
MM6  C6   H62   SING  N  N  29  
MM6  C5   N4    SING  N  N  30  
MM6  C5   H51   SING  N  N  31  
MM6  C5   H52   SING  N  N  32  
MM6  N4   C3    SING  N  N  33  
MM6  C3   C2    SING  N  N  34  
MM6  C3   H31   SING  N  N  35  
MM6  C3   H32   SING  N  N  36  
MM6  C2   H21   SING  N  N  37  
MM6  C2   H22   SING  N  N  38  
#   #
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
MM6  SMILES            ACDLabs               10.04  "N12CCCN3CCN4CCCN(CC1)[Ni]234"  
MM6  SMILES_CANONICAL  CACTVS                3.341  "C1CN2CCN3CCCN4CCN(C1)[Ni]234"  
MM6  SMILES            CACTVS                3.341  "C1CN2CCN3CCCN4CCN(C1)[Ni]234"  
MM6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C1CN2CCN3[Ni]24N(C1)CCN4CCC3"  
MM6  SMILES            "OpenEye OEToolkits"  1.5.0  "C1CN2CCN3[Ni]24N(C1)CCN4CCC3"  
MM6  InChI             InChI                 1.03   "InChI=1S/C10H20N4.Ni/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h1-10H2;/q-4;+4"  
MM6  InChIKey          InChI                 1.03   XLYQNYHYULIGED-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          MM6
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  10.04
_pdbx_chem_comp_identifier.identifier       "[1,4,8,11-tetraazacyclotetradecanato(4-)-kappa~4~N~1~,N~4~,N~8~,N~11~]nickel"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MM6  "Create component"   2006-06-19  RCSB  
MM6  "Modify descriptor"  2011-06-04  RCSB  
MM6  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     MM6
_pdbx_chem_comp_synonyms.name        "NICKEL(II)(CYCLAM)"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
