data_D6F
#

_chem_comp.id                                   D6F
_chem_comp.name                                 "4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C39 H39 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline"
_chem_comp.pdbx_formal_charge                   3
_chem_comp.pdbx_initial_date                    2019-07-11
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       563.754
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    D6F
_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       6KFJ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
D6F  C41  C1   C  0  1  N  N  N   6.380  -7.916  -3.993    5.985   8.490   1.194  C41  D6F   1  
D6F  C39  C2   C  0  1  N  N  N   7.768  -7.837  -3.355    5.766   7.984  -0.233  C39  D6F   2  
D6F  N30  N1   N  1  1  Y  N  N   7.777  -6.828  -2.272    4.905   6.800  -0.205  N30  D6F   3  
D6F  C31  C3   C  0  1  Y  N  N   8.077  -5.490  -2.561    5.459   5.608  -0.090  C31  D6F   4  
D6F  C32  C4   C  0  1  Y  N  N   8.084  -4.545  -1.539    4.685   4.467  -0.059  C32  D6F   5  
D6F  C29  C5   C  0  1  Y  N  N   7.484  -7.210  -0.956    3.597   6.958  -0.289  C29  D6F   6  
D6F  C28  C6   C  0  1  Y  N  N   7.492  -6.259   0.060    2.750   5.870  -0.266  C28  D6F   7  
D6F  C22  C7   C  0  1  Y  N  N   7.792  -4.928  -0.230    3.295   4.588  -0.151  C22  D6F   8  
D6F  C12  C8   C  0  1  Y  N  N   7.799  -3.980   0.790    2.422   3.389  -0.122  C12  D6F   9  
D6F  C13  C9   C  0  1  Y  N  N   6.706  -3.873   1.650    2.985   2.119   0.003  C13  D6F  10  
D6F  C14  C10  C  0  1  Y  N  N   6.712  -2.925   2.672    2.172   1.006   0.030  C14  D6F  11  
D6F  C11  C11  C  0  1  Y  N  N   8.898  -3.136   0.954    1.038   3.530  -0.215  C11  D6F  12  
D6F  C10  C12  C  0  1  Y  N  N   8.903  -2.187   1.976    0.229   2.415  -0.188  C10  D6F  13  
D6F  C4   C13  C  0  1  Y  N  N   7.810  -2.082   2.835    0.793   1.149  -0.069  C4   D6F  14  
D6F  N1   N2   N  0  1  N  N  N   7.815  -1.174   3.813   -0.029   0.020  -0.042  N1   D6F  15  
D6F  C3   C14  C  0  1  Y  N  N   7.871  -1.628   5.066    0.538  -1.255  -0.029  C3   D6F  16  
D6F  C9   C15  C  0  1  Y  N  N   6.795  -1.430   5.930    0.774  -1.898   1.181  C9   D6F  17  
D6F  C8   C16  C  0  1  Y  N  N   6.853  -1.905   7.238    1.333  -3.157   1.196  C8   D6F  18  
D6F  C5   C17  C  0  1  Y  N  N   9.007  -2.303   5.514    0.862  -1.884  -1.227  C5   D6F  19  
D6F  C6   C18  C  0  1  Y  N  N   9.066  -2.778   6.823    1.421  -3.143  -1.216  C6   D6F  20  
D6F  C7   C19  C  0  1  Y  N  N   7.989  -2.580   7.686    1.663  -3.787  -0.003  C7   D6F  21  
D6F  C20  C20  C  0  1  Y  N  N   8.047  -3.055   8.993    2.265  -5.142   0.011  C20  D6F  22  
D6F  C27  C21  C  0  1  Y  N  N   8.381  -4.388   9.235    2.603  -5.790  -1.181  C27  D6F  23  
D6F  C26  C22  C  0  1  Y  N  N   8.440  -4.866  10.540    3.161  -7.050  -1.123  C26  D6F  24  
D6F  C23  C23  C  0  1  Y  N  N   7.771  -2.197  10.058    2.516  -5.804   1.216  C23  D6F  25  
D6F  C24  C24  C  0  1  Y  N  N   7.828  -2.668  11.366    3.078  -7.064   1.184  C24  D6F  26  
D6F  N25  N3   N  1  1  Y  N  N   8.163  -4.007  11.612    3.376  -7.643   0.036  N25  D6F  27  
D6F  C40  C25  C  0  1  N  N  N   8.225  -4.512  13.002    3.970  -8.982   0.050  C40  D6F  28  
D6F  C43  C26  C  0  1  N  N  N   9.643  -4.360  13.557    5.495  -8.862   0.110  C43  D6F  29  
D6F  C2   C27  C  0  1  Y  N  N   7.637   0.111   3.505   -1.417   0.167  -0.029  C2   D6F  30  
D6F  C19  C28  C  0  1  Y  N  N   6.466   0.521   2.866   -2.128   0.156  -1.224  C19  D6F  31  
D6F  C18  C29  C  0  1  Y  N  N   6.281   1.864   2.544   -3.498   0.301  -1.213  C18  D6F  32  
D6F  C15  C30  C  0  1  Y  N  N   8.621   1.047   3.821   -2.088   0.319   1.180  C15  D6F  33  
D6F  C16  C31  C  0  1  Y  N  N   8.435   2.391   3.498   -3.458   0.463   1.196  C16  D6F  34  
D6F  C17  C32  C  0  1  Y  N  N   7.265   2.799   2.860   -4.172   0.459  -0.002  C17  D6F  35  
D6F  C21  C33  C  0  1  Y  N  N   7.079   4.139   2.537   -5.647   0.615   0.012  C21  D6F  36  
D6F  C37  C34  C  0  1  Y  N  N   7.071   5.103   3.545   -6.340   0.774   1.215  C37  D6F  37  
D6F  C36  C35  C  0  1  Y  N  N   6.885   6.445   3.225   -7.712   0.916   1.183  C36  D6F  38  
D6F  C33  C36  C  0  1  Y  N  N   6.902   4.514   1.206   -6.380   0.613  -1.178  C33  D6F  39  
D6F  C34  C37  C  0  1  Y  N  N   6.716   5.854   0.878   -7.751   0.761  -1.120  C34  D6F  40  
D6F  N35  N4   N  1  1  Y  N  N   6.706   6.825   1.888   -8.368   0.902   0.038  N35  D6F  41  
D6F  C38  C38  C  0  1  N  N  N   6.508   8.251   1.544   -9.825   1.056   0.052  C38  D6F  42  
D6F  C42  C39  C  0  1  N  N  N   7.857   8.922   1.274  -10.482  -0.322   0.152  C42  D6F  43  
D6F  H41  H1   H  0  1  N  N  N   6.387  -8.669  -4.795    5.024   8.750   1.639  H41  D6F  44  
D6F  H9O  H2   H  0  1  N  N  N   5.641  -8.201  -3.229    6.460   7.709   1.788  H9O  D6F  45  
D6F  H9P  H3   H  0  1  N  N  N   6.113  -6.935  -4.413    6.626   9.371   1.173  H9P  D6F  46  
D6F  H39  H4   H  0  1  N  N  N   8.032  -8.820  -2.938    5.291   8.765  -0.826  H39  D6F  47  
D6F  H9M  H5   H  0  1  N  N  N   8.504  -7.554  -4.121    6.727   7.724  -0.677  H9M  D6F  48  
D6F  H31  H6   H  0  1  N  N  N   8.302  -5.193  -3.575    6.534   5.525  -0.020  H31  D6F  49  
D6F  H32  H7   H  0  1  N  N  N   8.316  -3.514  -1.760    5.145   3.494   0.034  H32  D6F  50  
D6F  H29  H8   H  0  1  N  N  N   7.252  -8.241  -0.731    3.186   7.952  -0.377  H29  D6F  51  
D6F  H28  H9   H  0  1  N  N  N   7.266  -6.552   1.075    1.681   6.007  -0.335  H28  D6F  52  
D6F  H13  H10  H  0  1  N  N  N   5.854  -4.525   1.524    4.056   2.008   0.079  H13  D6F  53  
D6F  H14  H11  H  0  1  N  N  N   5.866  -2.844   3.338    2.608   0.023   0.126  H14  D6F  54  
D6F  H11  H12  H  0  1  N  N  N   9.745  -3.218   0.289    0.600   4.513  -0.307  H11  D6F  55  
D6F  H10  H13  H  0  1  N  N  N   9.754  -1.533   2.102   -0.843   2.524  -0.260  H10  D6F  56  
D6F  H9   H14  H  0  1  N  N  N   5.915  -0.908   5.585    0.518  -1.410   2.110  H9   D6F  57  
D6F  H8   H15  H  0  1  N  N  N   6.018  -1.751   7.906    1.517  -3.656   2.137  H8   D6F  58  
D6F  H5   H16  H  0  1  N  N  N   9.841  -2.458   4.846    0.674  -1.384  -2.166  H5   D6F  59  
D6F  H6   H17  H  0  1  N  N  N   9.946  -3.300   7.169    1.671  -3.631  -2.147  H6   D6F  60  
D6F  H27  H18  H  0  1  N  N  N   8.594  -5.049   8.408    2.429  -5.312  -2.134  H27  D6F  61  
D6F  H26  H19  H  0  1  N  N  N   8.699  -5.898  10.727    3.425  -7.559  -2.038  H26  D6F  62  
D6F  H23  H20  H  0  1  N  N  N   7.513  -1.166   9.867    2.274  -5.336   2.159  H23  D6F  63  
D6F  H24  H21  H  0  1  N  N  N   7.615  -2.003  12.190    3.275  -7.583   2.110  H24  D6F  64  
D6F  H40  H22  H  0  1  N  N  N   7.526  -3.938  13.628    3.614  -9.528   0.923  H40  D6F  65  
D6F  H9N  H23  H  0  1  N  N  N   7.942  -5.575  13.015    3.683  -9.516  -0.855  H9N  D6F  66  
D6F  H9T  H24  H  0  1  N  N  N   9.676  -4.738  14.589    5.782  -8.328   1.015  H9T  D6F  67  
D6F  H43  H25  H  0  1  N  N  N  10.344  -4.934  12.934    5.937  -9.859   0.120  H43  D6F  68  
D6F  H9S  H26  H  0  1  N  N  N   9.929  -3.298  13.547    5.851  -8.316  -0.764  H9S  D6F  69  
D6F  H19  H27  H  0  1  N  N  N   5.703  -0.203   2.621   -1.606   0.034  -2.161  H19  D6F  70  
D6F  H18  H28  H  0  1  N  N  N   5.375   2.181   2.049   -4.050   0.293  -2.141  H18  D6F  71  
D6F  H15  H29  H  0  1  N  N  N   9.527   0.731   4.316   -1.534   0.323   2.107  H15  D6F  72  
D6F  H16  H30  H  0  1  N  N  N   9.198   3.116   3.742   -3.978   0.581   2.135  H16  D6F  73  
D6F  H37  H31  H  0  1  N  N  N   7.209   4.808   4.575   -5.810   0.785   2.156  H37  D6F  74  
D6F  H36  H32  H  0  1  N  N  N   6.879   7.192   4.005   -8.257   1.039   2.108  H36  D6F  75  
D6F  H33  H33  H  0  1  N  N  N   6.909   3.764   0.429   -5.882   0.497  -2.129  H33  D6F  76  
D6F  H34  H34  H  0  1  N  N  N   6.580   6.145  -0.153   -8.326   0.760  -2.033  H34  D6F  77  
D6F  H9L  H35  H  0  1  N  N  N   6.010   8.761   2.382  -10.118   1.662   0.910  H9L  D6F  78  
D6F  H38  H36  H  0  1  N  N  N   5.879   8.324   0.644  -10.147   1.547  -0.866  H38  D6F  79  
D6F  H42  H37  H  0  1  N  N  N   7.696   9.980   1.020  -10.189  -0.928  -0.705  H42  D6F  80  
D6F  H9Q  H38  H  0  1  N  N  N   8.487   8.853   2.173  -10.159  -0.812   1.071  H9Q  D6F  81  
D6F  H9R  H39  H  0  1  N  N  N   8.357   8.415   0.435  -11.566  -0.208   0.163  H9R  D6F  82  
#   #
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
D6F  C41  C39  SING  N  N   1  
D6F  C39  N30  SING  N  N   2  
D6F  C31  N30  DOUB  Y  N   3  
D6F  C31  C32  SING  Y  N   4  
D6F  N30  C29  SING  Y  N   5  
D6F  C32  C22  DOUB  Y  N   6  
D6F  C29  C28  DOUB  Y  N   7  
D6F  C22  C28  SING  Y  N   8  
D6F  C22  C12  SING  N  N   9  
D6F  C12  C11  DOUB  Y  N  10  
D6F  C12  C13  SING  Y  N  11  
D6F  C34  C33  DOUB  Y  N  12  
D6F  C34  N35  SING  Y  N  13  
D6F  C11  C10  SING  Y  N  14  
D6F  C33  C21  SING  Y  N  15  
D6F  C42  C38  SING  N  N  16  
D6F  C38  N35  SING  N  N  17  
D6F  C13  C14  DOUB  Y  N  18  
D6F  N35  C36  DOUB  Y  N  19  
D6F  C10  C4   DOUB  Y  N  20  
D6F  C21  C17  SING  N  N  21  
D6F  C21  C37  DOUB  Y  N  22  
D6F  C18  C17  DOUB  Y  N  23  
D6F  C18  C19  SING  Y  N  24  
D6F  C14  C4   SING  Y  N  25  
D6F  C4   N1   SING  N  N  26  
D6F  C17  C16  SING  Y  N  27  
D6F  C19  C2   DOUB  Y  N  28  
D6F  C36  C37  SING  Y  N  29  
D6F  C16  C15  DOUB  Y  N  30  
D6F  C2   N1   SING  N  N  31  
D6F  C2   C15  SING  Y  N  32  
D6F  N1   C3   SING  N  N  33  
D6F  C3   C5   DOUB  Y  N  34  
D6F  C3   C9   SING  Y  N  35  
D6F  C5   C6   SING  Y  N  36  
D6F  C9   C8   DOUB  Y  N  37  
D6F  C6   C7   DOUB  Y  N  38  
D6F  C8   C7   SING  Y  N  39  
D6F  C7   C20  SING  N  N  40  
D6F  C20  C27  DOUB  Y  N  41  
D6F  C20  C23  SING  Y  N  42  
D6F  C27  C26  SING  Y  N  43  
D6F  C23  C24  DOUB  Y  N  44  
D6F  C26  N25  DOUB  Y  N  45  
D6F  C24  N25  SING  Y  N  46  
D6F  N25  C40  SING  N  N  47  
D6F  C40  C43  SING  N  N  48  
D6F  C41  H41  SING  N  N  49  
D6F  C41  H9O  SING  N  N  50  
D6F  C41  H9P  SING  N  N  51  
D6F  C39  H39  SING  N  N  52  
D6F  C39  H9M  SING  N  N  53  
D6F  C31  H31  SING  N  N  54  
D6F  C32  H32  SING  N  N  55  
D6F  C29  H29  SING  N  N  56  
D6F  C28  H28  SING  N  N  57  
D6F  C13  H13  SING  N  N  58  
D6F  C14  H14  SING  N  N  59  
D6F  C11  H11  SING  N  N  60  
D6F  C10  H10  SING  N  N  61  
D6F  C9   H9   SING  N  N  62  
D6F  C8   H8   SING  N  N  63  
D6F  C5   H5   SING  N  N  64  
D6F  C6   H6   SING  N  N  65  
D6F  C27  H27  SING  N  N  66  
D6F  C26  H26  SING  N  N  67  
D6F  C23  H23  SING  N  N  68  
D6F  C24  H24  SING  N  N  69  
D6F  C40  H40  SING  N  N  70  
D6F  C40  H9N  SING  N  N  71  
D6F  C43  H9T  SING  N  N  72  
D6F  C43  H43  SING  N  N  73  
D6F  C43  H9S  SING  N  N  74  
D6F  C19  H19  SING  N  N  75  
D6F  C18  H18  SING  N  N  76  
D6F  C15  H15  SING  N  N  77  
D6F  C16  H16  SING  N  N  78  
D6F  C37  H37  SING  N  N  79  
D6F  C36  H36  SING  N  N  80  
D6F  C33  H33  SING  N  N  81  
D6F  C34  H34  SING  N  N  82  
D6F  C38  H9L  SING  N  N  83  
D6F  C38  H38  SING  N  N  84  
D6F  C42  H42  SING  N  N  85  
D6F  C42  H9Q  SING  N  N  86  
D6F  C42  H9R  SING  N  N  87  
#   #
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
D6F  InChI             InChI                 1.03   "InChI=1S/C39H39N4/c1-4-40-25-19-34(20-26-40)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)35-21-27-41(5-2)28-22-35)39-17-11-33(12-18-39)36-23-29-42(6-3)30-24-36/h7-30H,4-6H2,1-3H3/q+3"  
D6F  InChIKey          InChI                 1.03   GYPMVNLFLRHFFL-UHFFFAOYSA-N  
D6F  SMILES_CANONICAL  CACTVS                3.385  "CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6"  
D6F  SMILES            CACTVS                3.385  "CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6"  
D6F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC"  
D6F  SMILES            "OpenEye OEToolkits"  2.0.7  "CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC"  
#
_pdbx_chem_comp_identifier.comp_id          D6F
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "4-(1-ethylpyridin-1-ium-4-yl)-~{N},~{N}-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     D6F
_pdbx_chem_comp_synonyms.name        "4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
D6F  "Create component"  2019-07-11  PDBJ  
D6F  "Modify synonyms"   2020-06-05  PDBE  
D6F  "Initial release"   2020-07-01  RCSB  
##
