data_AQ6
#

_chem_comp.id                                   AQ6
_chem_comp.name                                 "4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H32 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-15
_chem_comp.pdbx_modified_date                   2020-01-17
_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                       524.610
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AQ6
_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       6IQN
_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
AQ6  CBG  C1   C  0  1  N  N  N   5.385   5.629  -17.598  -6.756  -2.007   0.414  CBG  AQ6   1  
AQ6  CBK  C2   C  0  1  N  N  N   4.753   4.226  -17.520  -8.269  -2.163   0.580  CBK  AQ6   2  
AQ6  CBM  C3   C  0  1  N  N  N   4.476   3.902  -15.959  -8.827  -0.953   1.332  CBM  AQ6   3  
AQ6  CBL  C4   C  0  1  N  N  N   4.552   5.186  -14.958  -8.530   0.322   0.540  CBL  AQ6   4  
AQ6  CBH  C5   C  0  1  N  N  N   4.006   6.486  -15.674  -7.017   0.478   0.374  CBH  AQ6   5  
AQ6  CAX  C6   C  0  1  N  N  N   4.252   6.457  -17.304  -6.459  -0.732  -0.378  CAX  AQ6   6  
AQ6  NAN  N1   N  0  1  N  N  N   4.237   7.776  -17.954  -5.006  -0.583  -0.537  NAN  AQ6   7  
AQ6  CAU  C7   C  0  1  N  N  N   5.212   8.735  -17.602  -4.343  -0.463   0.769  CAU  AQ6   8  
AQ6  CAT  C8   C  0  1  N  N  N   4.639  10.200  -17.897  -2.828  -0.389   0.564  CAT  AQ6   9  
AQ6  CAV  C9   C  0  1  N  N  N   2.823   8.093  -17.776  -4.686   0.567  -1.394  CAV  AQ6  10  
AQ6  CAS  C10  C  0  1  N  N  N   2.430   9.207  -18.519  -3.171   0.641  -1.599  CAS  AQ6  11  
AQ6  NAM  N2   N  0  1  N  N  N   3.167  10.406  -18.076  -2.508   0.760  -0.293  NAM  AQ6  12  
AQ6  CAE  C11  C  0  1  Y  N  N   2.478  11.575  -18.187  -1.133   0.902  -0.444  CAE  AQ6  13  
AQ6  CAI  C12  C  0  1  Y  N  N   1.546  11.786  -19.233  -0.406  -0.086  -1.080  CAI  AQ6  14  
AQ6  CAC  C13  C  0  1  Y  N  N   2.684  12.667  -17.362  -0.489   2.054   0.049  CAC  AQ6  15  
AQ6  NAH  N3   N  0  1  N  N  N   3.531  12.515  -16.366  -1.224   3.045   0.682  NAH  AQ6  16  
AQ6  CAA  C14  C  0  1  Y  N  N   2.007  13.902  -17.455   0.890   2.194  -0.104  CAA  AQ6  17  
AQ6  CAD  C15  C  0  1  N  N  N   2.186  14.961  -16.497   1.582   3.390   0.405  CAD  AQ6  18  
AQ6  OAJ  O1   O  0  1  N  N  N   2.985  14.837  -15.564   0.949   4.374   0.736  OAJ  AQ6  19  
AQ6  CAK  C16  C  0  1  Y  N  N   1.467  16.168  -16.632   3.057   3.380   0.507  CAK  AQ6  20  
AQ6  CBE  C17  C  0  1  Y  N  N   1.656  17.186  -15.761   3.724   4.359   1.236  CBE  AQ6  21  
AQ6  CBJ  C18  C  0  1  Y  N  N   0.946  18.364  -15.874   5.105   4.333   1.320  CBJ  AQ6  22  
AQ6  CBI  C19  C  0  1  Y  N  N   0.024  18.535  -16.894   5.828   3.340   0.685  CBI  AQ6  23  
AQ6  CBF  C20  C  0  1  Y  N  N  -0.137  17.504  -17.785   5.180   2.358  -0.044  CBF  AQ6  24  
AQ6  CAL  C21  C  0  1  Y  N  N   0.558  16.327  -17.655   3.793   2.369  -0.139  CAL  AQ6  25  
AQ6  CAG  C22  C  0  1  N  N  N   0.345  15.278  -18.589   3.083   1.327  -0.912  CAG  AQ6  26  
AQ6  OAQ  O2   O  0  1  N  N  N  -0.418  15.422  -19.558   3.695   0.600  -1.673  OAQ  AQ6  27  
AQ6  CAB  C23  C  0  1  Y  N  N   1.055  14.058  -18.479   1.631   1.178  -0.752  CAB  AQ6  28  
AQ6  CAF  C24  C  0  1  Y  N  N   0.829  13.014  -19.426   0.973   0.042  -1.240  CAF  AQ6  29  
AQ6  NAO  N4   N  0  1  N  N  N  -0.087  13.287  -20.457   1.693  -0.956  -1.880  NAO  AQ6  30  
AQ6  CAY  C25  C  0  1  Y  N  N  -0.775  12.288  -21.074   2.420  -1.878  -1.134  CAY  AQ6  31  
AQ6  CBD  C26  C  0  1  Y  N  N  -0.977  12.408  -22.460   2.319  -1.880   0.255  CBD  AQ6  32  
AQ6  CBA  C27  C  0  1  Y  N  N  -1.653  11.452  -23.225   3.030  -2.791   0.993  CBA  AQ6  33  
AQ6  CAR  C28  C  0  1  Y  N  N  -2.150  10.298  -22.618   3.856  -3.718   0.350  CAR  AQ6  34  
AQ6  CAP  C29  C  0  1  N  N  N  -2.828   9.310  -23.388   4.622  -4.699   1.141  CAP  AQ6  35  
AQ6  OAW  O3   O  0  1  N  N  N  -2.581   9.101  -24.651   4.535  -4.703   2.353  OAW  AQ6  36  
AQ6  OBB  O4   O  0  1  N  N  N  -3.674   8.596  -22.782   5.418  -5.591   0.520  OBB  AQ6  37  
AQ6  CAZ  C30  C  0  1  Y  N  N  -1.927  10.143  -21.252   3.955  -3.713  -1.045  CAZ  AQ6  38  
AQ6  CBC  C31  C  0  1  Y  N  N  -1.291  11.133  -20.502   3.242  -2.799  -1.777  CBC  AQ6  39  
AQ6  H1   H1   H  0  1  N  N  N   6.182   5.755  -16.850  -6.288  -1.942   1.397  H1   AQ6  40  
AQ6  H2   H2   H  0  1  N  N  N   5.787   5.836  -18.601  -6.359  -2.869  -0.121  H2   AQ6  41  
AQ6  H3   H3   H  0  1  N  N  N   3.807   4.209  -18.081  -8.738  -2.228  -0.402  H3   AQ6  42  
AQ6  H4   H4   H  0  1  N  N  N   5.442   3.480  -17.942  -8.481  -3.071   1.144  H4   AQ6  43  
AQ6  H5   H5   H  0  1  N  N  N   3.470   3.465  -15.876  -9.905  -1.064   1.450  H5   AQ6  44  
AQ6  H6   H6   H  0  1  N  N  N   5.224   3.167  -15.626  -8.359  -0.888   2.314  H6   AQ6  45  
AQ6  H7   H7   H  0  1  N  N  N   3.944   4.984  -14.064  -8.998   0.257  -0.442  H7   AQ6  46  
AQ6  H8   H8   H  0  1  N  N  N   5.598   5.350  -14.660  -8.927   1.184   1.076  H8   AQ6  47  
AQ6  H9   H9   H  0  1  N  N  N   4.521   7.363  -15.255  -6.805   1.386  -0.190  H9   AQ6  48  
AQ6  H10  H10  H  0  1  N  N  N   2.926   6.568  -15.481  -6.549   0.543   1.357  H10  AQ6  49  
AQ6  H11  H11  H  0  1  N  N  N   3.374   5.923  -17.695  -6.927  -0.797  -1.360  H11  AQ6  50  
AQ6  H13  H13  H  0  1  N  N  N   5.451   8.642  -16.532  -4.686   0.442   1.270  H13  AQ6  51  
AQ6  H14  H14  H  0  1  N  N  N   6.123   8.569  -18.197  -4.585  -1.332   1.381  H14  AQ6  52  
AQ6  H15  H15  H  0  1  N  N  N   5.123  10.550  -18.820  -2.336  -0.272   1.529  H15  AQ6  53  
AQ6  H16  H16  H  0  1  N  N  N   4.949  10.837  -17.056  -2.480  -1.306   0.088  H16  AQ6  54  
AQ6  H17  H17  H  0  1  N  N  N   2.638   8.296  -16.711  -5.178   0.449  -2.359  H17  AQ6  55  
AQ6  H18  H18  H  0  1  N  N  N   2.224   7.227  -18.094  -5.034   1.484  -0.918  H18  AQ6  56  
AQ6  H19  H19  H  0  1  N  N  N   1.351   9.373  -18.381  -2.827  -0.264  -2.100  H19  AQ6  57  
AQ6  H20  H20  H  0  1  N  N  N   2.640   9.025  -19.583  -2.929   1.510  -2.211  H20  AQ6  58  
AQ6  H21  H21  H  0  1  N  N  N   1.365  10.976  -19.925  -0.910  -0.963  -1.457  H21  AQ6  59  
AQ6  H22  H22  H  0  1  N  N  N   3.593  13.368  -15.847  -0.778   3.685   1.259  H22  AQ6  60  
AQ6  H23  H23  H  0  1  N  N  N   3.211  11.782  -15.765  -2.183   3.097   0.549  H23  AQ6  61  
AQ6  H24  H24  H  0  1  N  N  N   2.375  17.075  -14.963   3.165   5.138   1.734  H24  AQ6  62  
AQ6  H25  H25  H  0  1  N  N  N   1.110  19.159  -15.162   5.622   5.094   1.886  H25  AQ6  63  
AQ6  H26  H26  H  0  1  N  N  N  -0.547  19.447  -16.985   6.905   3.331   0.758  H26  AQ6  64  
AQ6  H27  H27  H  0  1  N  N  N  -0.827  17.621  -18.608   5.751   1.585  -0.538  H27  AQ6  65  
AQ6  H28  H28  H  0  1  N  N  N  -0.236  14.234  -20.743   1.690  -1.011  -2.849  H28  AQ6  66  
AQ6  H29  H29  H  0  1  N  N  N  -0.590  13.284  -22.960   1.681  -1.164   0.751  H29  AQ6  67  
AQ6  H30  H30  H  0  1  N  N  N  -1.790  11.607  -24.285   2.952  -2.793   2.071  H30  AQ6  68  
AQ6  H31  H31  H  0  1  N  N  N  -4.038   7.957  -23.383   5.900  -6.214   1.080  H31  AQ6  69  
AQ6  H32  H32  H  0  1  N  N  N  -2.253   9.237  -20.763   4.593  -4.427  -1.544  H32  AQ6  70  
AQ6  H33  H33  H  0  1  N  N  N  -1.196  10.995  -19.435   3.314  -2.797  -2.855  H33  AQ6  71  
#   #
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
AQ6  OAW  CAP  DOUB  N  N   1  
AQ6  CAP  OBB  SING  N  N   2  
AQ6  CAP  CAR  SING  N  N   3  
AQ6  CBA  CAR  DOUB  Y  N   4  
AQ6  CBA  CBD  SING  Y  N   5  
AQ6  CAR  CAZ  SING  Y  N   6  
AQ6  CBD  CAY  DOUB  Y  N   7  
AQ6  CAZ  CBC  DOUB  Y  N   8  
AQ6  CAY  CBC  SING  Y  N   9  
AQ6  CAY  NAO  SING  N  N  10  
AQ6  NAO  CAF  SING  N  N  11  
AQ6  OAQ  CAG  DOUB  N  N  12  
AQ6  CAF  CAI  DOUB  Y  N  13  
AQ6  CAF  CAB  SING  Y  N  14  
AQ6  CAI  CAE  SING  Y  N  15  
AQ6  CAG  CAB  SING  N  N  16  
AQ6  CAG  CAL  SING  N  N  17  
AQ6  CAS  NAM  SING  N  N  18  
AQ6  CAS  CAV  SING  N  N  19  
AQ6  CAB  CAA  DOUB  Y  N  20  
AQ6  CAE  NAM  SING  N  N  21  
AQ6  CAE  CAC  DOUB  Y  N  22  
AQ6  NAM  CAT  SING  N  N  23  
AQ6  NAN  CAV  SING  N  N  24  
AQ6  NAN  CAU  SING  N  N  25  
AQ6  NAN  CAX  SING  N  N  26  
AQ6  CAT  CAU  SING  N  N  27  
AQ6  CBF  CAL  DOUB  Y  N  28  
AQ6  CBF  CBI  SING  Y  N  29  
AQ6  CAL  CAK  SING  Y  N  30  
AQ6  CBG  CBK  SING  N  N  31  
AQ6  CBG  CAX  SING  N  N  32  
AQ6  CBK  CBM  SING  N  N  33  
AQ6  CAA  CAC  SING  Y  N  34  
AQ6  CAA  CAD  SING  N  N  35  
AQ6  CAC  NAH  SING  N  N  36  
AQ6  CAX  CBH  SING  N  N  37  
AQ6  CBI  CBJ  DOUB  Y  N  38  
AQ6  CAK  CAD  SING  N  N  39  
AQ6  CAK  CBE  DOUB  Y  N  40  
AQ6  CAD  OAJ  DOUB  N  N  41  
AQ6  CBM  CBL  SING  N  N  42  
AQ6  CBJ  CBE  SING  Y  N  43  
AQ6  CBH  CBL  SING  N  N  44  
AQ6  CBG  H1   SING  N  N  45  
AQ6  CBG  H2   SING  N  N  46  
AQ6  CBK  H3   SING  N  N  47  
AQ6  CBK  H4   SING  N  N  48  
AQ6  CBM  H5   SING  N  N  49  
AQ6  CBM  H6   SING  N  N  50  
AQ6  CBL  H7   SING  N  N  51  
AQ6  CBL  H8   SING  N  N  52  
AQ6  CBH  H9   SING  N  N  53  
AQ6  CBH  H10  SING  N  N  54  
AQ6  CAX  H11  SING  N  N  55  
AQ6  CAU  H13  SING  N  N  56  
AQ6  CAU  H14  SING  N  N  57  
AQ6  CAT  H15  SING  N  N  58  
AQ6  CAT  H16  SING  N  N  59  
AQ6  CAV  H17  SING  N  N  60  
AQ6  CAV  H18  SING  N  N  61  
AQ6  CAS  H19  SING  N  N  62  
AQ6  CAS  H20  SING  N  N  63  
AQ6  CAI  H21  SING  N  N  64  
AQ6  NAH  H22  SING  N  N  65  
AQ6  NAH  H23  SING  N  N  66  
AQ6  CBE  H24  SING  N  N  67  
AQ6  CBJ  H25  SING  N  N  68  
AQ6  CBI  H26  SING  N  N  69  
AQ6  CBF  H27  SING  N  N  70  
AQ6  NAO  H28  SING  N  N  71  
AQ6  CBD  H29  SING  N  N  72  
AQ6  CBA  H30  SING  N  N  73  
AQ6  OBB  H31  SING  N  N  74  
AQ6  CAZ  H32  SING  N  N  75  
AQ6  CBC  H33  SING  N  N  76  
#   #
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
AQ6  InChI             InChI                 1.03   "InChI=1S/C31H32N4O4/c32-28-25(35-16-14-34(15-17-35)21-6-2-1-3-7-21)18-24(33-20-12-10-19(11-13-20)31(38)39)26-27(28)30(37)23-9-5-4-8-22(23)29(26)36/h4-5,8-13,18,21,33H,1-3,6-7,14-17,32H2,(H,38,39)"  
AQ6  InChIKey          InChI                 1.03   YLGUWQFLCMWHDK-UHFFFAOYSA-N  
AQ6  SMILES_CANONICAL  CACTVS                3.385  "Nc1c(cc(Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c13)N5CCN(CC5)C6CCCCC6"  
AQ6  SMILES            CACTVS                3.385  "Nc1c(cc(Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c13)N5CCN(CC5)C6CCCCC6"  
AQ6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)N4CCN(CC4)C5CCCCC5)Nc6ccc(cc6)C(=O)O"  
AQ6  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)N4CCN(CC4)C5CCCCC5)Nc6ccc(cc6)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          AQ6
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AQ6  "Create component"  2018-11-15  PDBJ  
AQ6  "Initial release"   2020-01-22  RCSB  
##
