data_NYN
#

_chem_comp.id                                   NYN
_chem_comp.name                                 "chlorido(1,2-diaminoethane-k2N,N')(1,4,7-trithiacyclononane-k3S,S',S'')ruthenium(II) trifluoromethanesulfonate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H16 N2 Ru S3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   -5
_chem_comp.pdbx_initial_date                    2020-01-10
_chem_comp.pdbx_modified_date                   2020-04-24
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       337.491
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NYN
_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       6TVL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
NYN  N1   N1   N   -1  1  N  N  N  78.988  28.173  51.203  -1.292  -1.683  -0.346  N1   NYN   1  
NYN  C4   C1   C    0  1  N  N  N  80.722  24.168  50.807   2.553  -0.161  -1.207  C4   NYN   2  
NYN  C5   C2   C    0  1  N  N  N  81.420  25.871  52.835   0.696  -2.191   1.073  C5   NYN   3  
NYN  C6   C3   C    0  1  N  N  N  82.009  27.273  52.732   0.113  -1.375   2.167  C6   NYN   4  
NYN  C7   C4   C    0  1  N  N  N  83.406  27.118  50.365  -1.291   1.858   1.447  C7   NYN   5  
NYN  C8   C5   C    0  1  N  N  N  83.031  26.749  48.909  -0.543   2.617   0.388  C8   NYN   6  
NYN  C1   C6   C    0  1  N  N  N  78.846  29.516  50.652  -2.572  -1.316  -0.966  C1   NYN   7  
NYN  C2   C7   C    0  1  N  N  N  78.917  29.470  49.122  -2.566   0.144  -1.435  C2   NYN   8  
NYN  C3   C8   C    0  1  N  N  N  81.730  24.403  49.653   2.612   1.120  -0.388  C3   NYN   9  
NYN  N2   N2   N   -1  1  N  N  N  80.012  28.572  48.654  -1.155   0.412  -1.847  N2   NYN  10  
NYN  S1   S1   S   -1  1  N  N  N  81.611  25.852  48.846   0.955   1.812  -0.209  S1   NYN  11  
NYN  S2   S2   S   -1  1  N  N  N  80.291  25.544  51.629   1.687  -1.403  -0.214  S2   NYN  12  
NYN  S3   S3   S   -1  1  N  N  N  82.118  27.822  51.162  -0.614   0.240   1.849  S3   NYN  13  
NYN  RU   RU1  RU   0  0  N  N  N  80.304  27.118  50.060  -0.145  -0.128  -0.303  RU   NYN  14  
NYN  H2   H2   H    0  1  N  N  N  79.811  23.721  50.383   2.009   0.019  -2.135  H2   NYN  15  
NYN  H3   H3   H    0  1  N  N  N  81.176  23.467  51.523   3.563  -0.503  -1.435  H3   NYN  16  
NYN  H4   H4   H    0  1  N  N  N  80.928  25.768  53.813   1.310  -2.983   1.543  H4   NYN  17  
NYN  H5   H5   H    0  1  N  N  N  82.238  25.140  52.757  -0.139  -2.728   0.582  H5   NYN  18  
NYN  H6   H6   H    0  1  N  N  N  83.018  27.262  53.170  -0.658  -2.001   2.663  H6   NYN  19  
NYN  H7   H7   H    0  1  N  N  N  81.370  27.964  53.301   0.902  -1.247   2.935  H7   NYN  20  
NYN  H8   H8   H    0  1  N  N  N  83.704  26.205  50.901  -1.314   2.471   2.359  H8   NYN  21  
NYN  H9   H9   H    0  1  N  N  N  84.248  27.825  50.350  -2.331   1.735   1.113  H9   NYN  22  
NYN  H10  H10  H    0  1  N  N  N  83.847  26.157  48.469  -1.218   2.781  -0.463  H10  NYN  23  
NYN  H11  H11  H    0  1  N  N  N  82.895  27.674  48.330  -0.277   3.603   0.791  H11  NYN  24  
NYN  H12  H12  H    0  1  N  N  N  79.657  30.153  51.034  -2.753  -1.967  -1.825  H12  NYN  25  
NYN  H13  H13  H    0  1  N  N  N  77.876  29.934  50.958  -3.375  -1.456  -0.239  H13  NYN  26  
NYN  H14  H14  H    0  1  N  N  N  79.100  30.486  48.742  -3.231   0.268  -2.283  H14  NYN  27  
NYN  H15  H15  H    0  1  N  N  N  77.958  29.099  48.730  -2.843   0.800  -0.615  H15  NYN  28  
NYN  H16  H16  H    0  1  N  N  N  81.588  23.598  48.917   3.025   0.904   0.600  H16  NYN  29  
NYN  H17  H17  H    0  1  N  N  N  82.743  24.339  50.076   3.257   1.845  -0.891  H17  NYN  30  
#   #
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
NYN  N2  C2   SING  N  N   1  
NYN  N2  RU   SING  N  N   2  
NYN  S1  C8   SING  N  N   3  
NYN  S1  C3   SING  N  N   4  
NYN  S1  RU   SING  N  N   5  
NYN  C8  C7   SING  N  N   6  
NYN  C2  C1   SING  N  N   7  
NYN  C3  C4   SING  N  N   8  
NYN  RU  S3   SING  N  N   9  
NYN  RU  N1   SING  N  N  10  
NYN  RU  S2   SING  N  N  11  
NYN  C7  S3   SING  N  N  12  
NYN  C1  N1   SING  N  N  13  
NYN  C4  S2   SING  N  N  14  
NYN  S3  C6   SING  N  N  15  
NYN  S2  C5   SING  N  N  16  
NYN  C6  C5   SING  N  N  17  
NYN  C4  H2   SING  N  N  18  
NYN  C4  H3   SING  N  N  19  
NYN  C5  H4   SING  N  N  20  
NYN  C5  H5   SING  N  N  21  
NYN  C6  H6   SING  N  N  22  
NYN  C6  H7   SING  N  N  23  
NYN  C7  H8   SING  N  N  24  
NYN  C7  H9   SING  N  N  25  
NYN  C8  H10  SING  N  N  26  
NYN  C8  H11  SING  N  N  27  
NYN  C1  H12  SING  N  N  28  
NYN  C1  H13  SING  N  N  29  
NYN  C2  H14  SING  N  N  30  
NYN  C2  H15  SING  N  N  31  
NYN  C3  H16  SING  N  N  32  
NYN  C3  H17  SING  N  N  33  
#   #
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
NYN  InChI             InChI                 1.03   "InChI=1S/C6H12S3.C2H4N2.Ru/c1-2-8-5-6-9-4-3-7-1;3-1-2-4;/h1-6H2;1-2H2;/q;-2;-3"  
NYN  InChIKey          InChI                 1.03   ZNOIBYRQMPADCX-UHFFFAOYSA-N  
NYN  SMILES_CANONICAL  CACTVS                3.385  "C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3CC4"  
NYN  SMILES            CACTVS                3.385  "C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3CC4"  
NYN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3CC4"  
NYN  SMILES            "OpenEye OEToolkits"  2.0.7  "C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3CC4"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NYN  "Create component"  2020-01-10  PDBE  
NYN  "Modify name"       2020-01-13  PDBE  
NYN  "Modify name"       2020-01-14  PDBE  
NYN  "Initial release"   2020-04-29  RCSB  
##
