data_FL5
#

_chem_comp.id                                   FL5
_chem_comp.name                                 "12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]triazole)-5-aminium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H31 N8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2018-07-19
_chem_comp.pdbx_modified_date                   2019-07-26
_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                       443.567
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FL5
_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       6H22
_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
FL5  N    N1   N  0  1  Y  N  N  36.868  68.107  17.164   2.260   1.751   1.827  N    FL5   1  
FL5  C1   C1   C  0  1  N  N  N  36.084  67.027  16.564   3.676   2.029   1.575  C1   FL5   2  
FL5  N1   N2   N  0  1  Y  N  N  38.210  68.122  17.007   1.526   2.319   2.718  N1   FL5   3  
FL5  C2   C2   C  0  1  Y  N  N  37.609  69.893  18.129   0.235   0.930   1.725  C2   FL5   4  
FL5  N2   N3   N  0  1  Y  N  N  38.660  69.206  17.592   0.324   1.860   2.688  N2   FL5   5  
FL5  C3   C3   C  0  1  Y  N  N  37.830  71.174  18.837  -0.971   0.154   1.357  C3   FL5   6  
FL5  C4   C4   C  0  1  Y  N  N  38.731  71.191  19.903  -1.550  -0.708   2.282  C4   FL5   7  
FL5  C7   C5   C  0  1  N  N  N  39.129  75.820  20.297  -4.067  -2.921  -0.800  C7   FL5   8  
FL5  C8   C6   C  0  1  N  N  N  39.325  74.489  22.325  -4.770  -2.878   1.493  C8   FL5   9  
FL5  C10  C7   C  0  1  Y  N  N  37.371  73.507  19.245  -2.670  -0.457  -0.250  C10  FL5  10  
FL5  C11  C8   C  0  1  Y  N  N  37.149  72.349  18.495  -1.538   0.285   0.079  C11  FL5  11  
FL5  C12  C9   C  0  1  Y  N  N  36.206  72.395  17.356  -0.944   1.202  -0.911  C12  FL5  12  
FL5  C13  C10  C  0  1  Y  N  N  35.049  71.690  17.078   0.311   1.129  -1.481  C13  FL5  13  
FL5  C14  C11  C  0  1  N  N  N  37.375  74.237  16.026  -2.881   2.797  -1.157  C14  FL5  14  
FL5  C15  C12  C  0  1  N  N  N  37.227  74.855  14.664  -3.882   2.158  -2.122  C15  FL5  15  
FL5  C16  C13  C  0  1  Y  N  N  34.367  70.601  17.814   1.354   0.109  -1.230  C16  FL5  16  
FL5  C17  C14  C  0  1  Y  N  N  33.014  70.747  18.105   1.778  -0.718  -2.265  C17  FL5  17  
FL5  C    C15  C  0  1  N  N  N  36.946  65.971  15.925   3.799   3.149   0.539  C    FL5  18  
FL5  C18  C16  C  0  1  Y  N  N  32.320  69.760  18.788   2.749  -1.674  -2.036  C18  FL5  19  
FL5  C19  C17  C  0  1  Y  N  N  32.962  68.599  19.206   3.309  -1.816  -0.773  C19  FL5  20  
FL5  C20  C18  C  0  1  N  N  N  30.826  67.684  20.006   4.724  -3.653  -1.647  C20  FL5  21  
FL5  C21  C19  C  0  1  N  N  N  32.900  66.314  20.112   4.879  -2.938   0.782  C21  FL5  22  
FL5  C22  C20  C  0  1  Y  N  N  34.336  68.487  18.979   2.896  -0.995   0.270  C22  FL5  23  
FL5  C23  C21  C  0  1  Y  N  N  35.036  69.440  18.230   1.919  -0.024   0.046  C23  FL5  24  
FL5  C24  C22  C  0  1  Y  N  N  36.447  69.193  17.871   1.489   0.848   1.155  C24  FL5  25  
FL5  C5   C23  C  0  1  Y  N  N  38.950  72.346  20.634  -2.675  -1.436   1.940  C5   FL5  26  
FL5  C6   C24  C  0  1  Y  N  N  38.259  73.507  20.310  -3.232  -1.311   0.680  C6   FL5  27  
FL5  C9   C25  C  0  1  N  N  N  37.139  75.315  21.581  -5.463  -1.140  -0.007  C9   FL5  28  
FL5  N3   N4   N  1  1  N  N  N  38.461  74.757  21.119  -4.369  -2.053   0.346  N3   FL5  29  
FL5  N4   N5   N  0  1  Y  N  N  34.542  72.143  15.894   0.401   2.175  -2.317  N4   FL5  30  
FL5  N5   N6   N  0  1  Y  N  N  35.324  73.082  15.420  -0.698   2.842  -2.275  N5   FL5  31  
FL5  N6   N7   N  0  1  Y  N  N  36.336  73.240  16.301  -1.533   2.307  -1.455  N6   FL5  32  
FL5  N7   N8   N  0  1  N  N  N  32.264  67.586  19.812   4.288  -2.786  -0.550  N7   FL5  33  
FL5  H1   H1   H  0  1  N  N  N  35.424  67.456  15.795   4.157   2.339   2.503  H1   FL5  34  
FL5  H2   H2   H  0  1  N  N  N  35.474  66.556  17.349   4.162   1.130   1.197  H2   FL5  35  
FL5  H3   H3   H  0  1  N  N  N  39.266  70.289  20.162  -1.120  -0.811   3.267  H3   FL5  36  
FL5  H4   H4   H  0  1  N  N  N  39.267  76.724  20.908  -3.254  -3.599  -0.539  H4   FL5  37  
FL5  H5   H5   H  0  1  N  N  N  40.109  75.457  19.954  -4.953  -3.500  -1.061  H5   FL5  38  
FL5  H6   H6   H  0  1  N  N  N  38.501  76.058  19.426  -3.769  -2.309  -1.651  H6   FL5  39  
FL5  H7   H7   H  0  1  N  N  N  38.857  73.711  22.946  -3.957  -3.556   1.755  H7   FL5  40  
FL5  H8   H8   H  0  1  N  N  N  40.318  74.147  21.996  -4.994  -2.234   2.343  H8   FL5  41  
FL5  H9   H9   H  0  1  N  N  N  39.431  75.413  22.912  -5.656  -3.457   1.232  H9   FL5  42  
FL5  H10  H10  H  0  1  N  N  N  36.844  74.415  18.992  -3.109  -0.364  -1.232  H10  FL5  43  
FL5  H11  H11  H  0  1  N  N  N  38.359  73.749  16.088  -2.907   3.881  -1.272  H11  FL5  44  
FL5  H12  H12  H  0  1  N  N  N  37.312  75.032  16.784  -3.145   2.534  -0.133  H12  FL5  45  
FL5  H13  H13  H  0  1  N  N  N  38.027  75.593  14.507  -3.856   1.075  -2.007  H13  FL5  46  
FL5  H14  H14  H  0  1  N  N  N  37.296  74.070  13.896  -4.884   2.524  -1.900  H14  FL5  47  
FL5  H15  H15  H  0  1  N  N  N  36.249  75.354  14.592  -3.617   2.421  -3.146  H15  FL5  48  
FL5  H16  H16  H  0  1  N  N  N  32.497  71.643  17.794   1.347  -0.613  -3.249  H16  FL5  49  
FL5  H17  H17  H  0  1  N  N  N  36.307  65.188  15.492   3.319   2.839  -0.389  H17  FL5  50  
FL5  H18  H18  H  0  1  N  N  N  37.556  66.427  15.131   3.314   4.048   0.917  H18  FL5  51  
FL5  H19  H19  H  0  1  N  N  N  37.606  65.527  16.685   4.853   3.356   0.351  H19  FL5  52  
FL5  H20  H20  H  0  1  N  N  N  31.269  69.894  18.998   3.075  -2.313  -2.844  H20  FL5  53  
FL5  H21  H21  H  0  1  N  N  N  30.460  66.775  20.506   5.562  -3.188  -2.166  H21  FL5  54  
FL5  H22  H22  H  0  1  N  N  N  30.599  68.562  20.629   5.035  -4.618  -1.247  H22  FL5  55  
FL5  H23  H23  H  0  1  N  N  N  30.331  67.790  19.029   3.899  -3.797  -2.346  H23  FL5  56  
FL5  H24  H24  H  0  1  N  N  N  32.172  65.644  20.594   4.097  -3.182   1.501  H24  FL5  57  
FL5  H25  H25  H  0  1  N  N  N  33.259  65.855  19.179   5.618  -3.738   0.763  H25  FL5  58  
FL5  H26  H26  H  0  1  N  N  N  33.750  66.480  20.790   5.361  -2.005   1.074  H26  FL5  59  
FL5  H27  H27  H  0  1  N  N  N  34.871  67.644  19.392   3.332  -1.109   1.251  H27  FL5  60  
FL5  H28  H28  H  0  1  N  N  N  39.655  72.345  21.452  -3.122  -2.105   2.661  H28  FL5  61  
FL5  H29  H29  H  0  1  N  N  N  36.616  74.563  22.190  -6.350  -1.718  -0.268  H29  FL5  62  
FL5  H30  H30  H  0  1  N  N  N  37.313  76.218  22.184  -5.687  -0.495   0.843  H30  FL5  63  
FL5  H31  H31  H  0  1  N  N  N  36.524  75.571  20.706  -5.166  -0.527  -0.858  H31  FL5  64  
#   #
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
FL5  C15  C14  SING  N  N   1  
FL5  N5   N4   DOUB  Y  N   2  
FL5  N5   N6   SING  Y  N   3  
FL5  N4   C13  SING  Y  N   4  
FL5  C    C1   SING  N  N   5  
FL5  C14  N6   SING  N  N   6  
FL5  N6   C12  SING  Y  N   7  
FL5  C1   N    SING  N  N   8  
FL5  N1   N    SING  Y  N   9  
FL5  N1   N2   DOUB  Y  N  10  
FL5  C13  C12  DOUB  Y  N  11  
FL5  C13  C16  SING  N  N  12  
FL5  N    C24  SING  Y  N  13  
FL5  C12  C11  SING  N  N  14  
FL5  N2   C2   SING  Y  N  15  
FL5  C16  C17  DOUB  Y  N  16  
FL5  C16  C23  SING  Y  N  17  
FL5  C24  C2   DOUB  Y  N  18  
FL5  C24  C23  SING  N  N  19  
FL5  C17  C18  SING  Y  N  20  
FL5  C2   C3   SING  N  N  21  
FL5  C23  C22  DOUB  Y  N  22  
FL5  C11  C3   DOUB  Y  N  23  
FL5  C11  C10  SING  Y  N  24  
FL5  C18  C19  DOUB  Y  N  25  
FL5  C3   C4   SING  Y  N  26  
FL5  C22  C19  SING  Y  N  27  
FL5  C19  N7   SING  N  N  28  
FL5  C10  C6   DOUB  Y  N  29  
FL5  N7   C20  SING  N  N  30  
FL5  N7   C21  SING  N  N  31  
FL5  C4   C5   DOUB  Y  N  32  
FL5  C7   N3   SING  N  N  33  
FL5  C6   C5   SING  Y  N  34  
FL5  C6   N3   SING  N  N  35  
FL5  N3   C9   SING  N  N  36  
FL5  N3   C8   SING  N  N  37  
FL5  C1   H1   SING  N  N  38  
FL5  C1   H2   SING  N  N  39  
FL5  C4   H3   SING  N  N  40  
FL5  C7   H4   SING  N  N  41  
FL5  C7   H5   SING  N  N  42  
FL5  C7   H6   SING  N  N  43  
FL5  C8   H7   SING  N  N  44  
FL5  C8   H8   SING  N  N  45  
FL5  C8   H9   SING  N  N  46  
FL5  C10  H10  SING  N  N  47  
FL5  C14  H11  SING  N  N  48  
FL5  C14  H12  SING  N  N  49  
FL5  C15  H13  SING  N  N  50  
FL5  C15  H14  SING  N  N  51  
FL5  C15  H15  SING  N  N  52  
FL5  C17  H16  SING  N  N  53  
FL5  C    H17  SING  N  N  54  
FL5  C    H18  SING  N  N  55  
FL5  C    H19  SING  N  N  56  
FL5  C18  H20  SING  N  N  57  
FL5  C20  H21  SING  N  N  58  
FL5  C20  H22  SING  N  N  59  
FL5  C20  H23  SING  N  N  60  
FL5  C21  H24  SING  N  N  61  
FL5  C21  H25  SING  N  N  62  
FL5  C21  H26  SING  N  N  63  
FL5  C22  H27  SING  N  N  64  
FL5  C5   H28  SING  N  N  65  
FL5  C9   H29  SING  N  N  66  
FL5  C9   H30  SING  N  N  67  
FL5  C9   H31  SING  N  N  68  
#   #
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
FL5  InChI             InChI                 1.03   "InChI=1S/C25H31N8/c1-8-31-24-20-14-16(30(3)4)10-12-18(20)22-25(32(9-2)29-26-22)21-15-17(33(5,6)7)11-13-19(21)23(24)27-28-31/h10-15H,8-9H2,1-7H3/q+1/b22-18+,23-19+,24-20+,25-21+"  
FL5  InChIKey          InChI                 1.03   QOPAGBBAMAJINO-MOBSCGTJSA-N  
FL5  SMILES_CANONICAL  CACTVS                3.385  "CCn1nnc2c3ccc(cc3c4n(CC)nnc4c5ccc(cc5c12)N(C)C)[N+](C)(C)C"  
FL5  SMILES            CACTVS                3.385  "CCn1nnc2c3ccc(cc3c4n(CC)nnc4c5ccc(cc5c12)N(C)C)[N+](C)(C)C"  
FL5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCn1c-2c(nn1)-c3ccc(cc3-c4c(nnn4CC)-c5c2cc(cc5)N(C)C)[N+](C)(C)C"  
FL5  SMILES            "OpenEye OEToolkits"  2.0.6  "CCn1c-2c(nn1)-c3ccc(cc3-c4c(nnn4CC)-c5c2cc(cc5)N(C)C)[N+](C)(C)C"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FL5  "Create component"  2018-07-19  RCSB  
FL5  "Initial release"   2019-07-31  RCSB  
##
