data_OGQ
#

_chem_comp.id                                   OGQ
_chem_comp.name                                 "[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C33 H32 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2020-03-06
_chem_comp.pdbx_modified_date                   2021-03-26
_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                       534.625
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OGQ
_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       6Y8P
_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
OGQ  CAA  C1   C  0  1  N  N  N  19.307  -2.901  16.506  -2.359   1.319  -0.043  CAA  OGQ   1  
OGQ  CAB  C2   C  0  1  N  N  N  18.299  -3.717  15.985  -1.589   2.474  -0.301  CAB  OGQ   2  
OGQ  CAC  C3   C  0  1  N  N  N  20.659  -3.204  16.310  -1.783   0.039  -0.135  CAC  OGQ   3  
OGQ  CAD  C4   C  0  1  N  N  N  18.936  -1.718  17.132  -3.768   1.437   0.332  CAD  OGQ   4  
OGQ  CAE  C5   C  0  1  N  N  N  16.959  -3.367  16.136  -2.155   3.698  -0.202  CAE  OGQ   5  
OGQ  CAF  C6   C  0  1  Y  N  N  20.954  -4.422  15.680  -0.368  -0.135  -0.509  CAF  OGQ   6  
OGQ  CAG  C7   C  0  1  Y  N  N  21.616  -2.333  16.854  -2.639  -1.118   0.153  CAG  OGQ   7  
OGQ  CAH  C8   C  0  1  N  N  N  17.605  -1.387  17.302  -4.335   2.674   0.431  CAH  OGQ   8  
OGQ  CAJ  C9   C  0  1  N  N  N  16.594  -2.191  16.793  -3.563   3.825   0.172  CAJ  OGQ   9  
OGQ  CAK  C10  C  0  1  Y  N  N  20.942  -4.529  14.295   0.640   0.141   0.415  CAK  OGQ  10  
OGQ  CAL  C11  C  0  1  Y  N  N  21.576  -5.460  16.392  -0.026  -0.587  -1.799  CAL  OGQ  11  
OGQ  CAM  C12  C  0  1  Y  N  N  22.984  -2.609  16.809  -2.122  -2.418   0.077  CAM  OGQ  12  
OGQ  CAN  C13  C  0  1  Y  N  N  21.213  -1.188  17.538  -3.987  -0.912   0.507  CAN  OGQ  13  
OGQ  CAP  C14  C  0  1  Y  N  N  21.284  -5.735  13.691   1.974  -0.025   0.055  CAP  OGQ  14  
OGQ  CAQ  C15  C  0  1  Y  N  N  21.935  -6.642  15.772   1.314  -0.749  -2.145  CAQ  OGQ  15  
OGQ  CAR  C16  C  0  1  Y  N  N  23.910  -1.702  17.316  -2.925  -3.486   0.347  CAR  OGQ  16  
OGQ  CAS  C17  C  0  1  Y  N  N  22.126  -0.293  18.062  -4.790  -2.010   0.777  CAS  OGQ  17  
OGQ  CAT  C18  C  0  1  Y  N  N  21.831  -6.762  14.417   2.306  -0.467  -1.228  CAT  OGQ  18  
OGQ  CAU  C19  C  0  1  N  N  N  21.309  -5.950  12.331   3.045   0.268   1.035  CAU  OGQ  19  
OGQ  CAV  C20  C  0  1  Y  N  N  23.486  -0.547  17.967  -4.262  -3.291   0.698  CAV  OGQ  20  
OGQ  CAY  C21  C  0  1  N  N  N  23.848   1.528  19.174  -6.475  -4.190   1.340  CAY  OGQ  21  
OGQ  CAZ  C22  C  0  1  N  N  N  25.795   0.044  18.384  -4.520  -5.743   0.888  CAZ  OGQ  22  
OGQ  CBA  C23  C  0  1  N  N  N  14.217  -2.619  16.465  -3.316   6.226  -0.001  CBA  OGQ  23  
OGQ  CBB  C24  C  0  1  N  N  N  15.017  -0.586  17.717  -5.526   5.158   0.642  CBB  OGQ  24  
OGQ  CBC  C25  C  0  1  Y  N  N  19.795  -3.804   8.629   7.396   1.154   0.354  CBC  OGQ  25  
OGQ  CBD  C26  C  0  1  Y  N  N  18.730  -5.463  10.033   7.319  -1.114   1.117  CBD  OGQ  26  
OGQ  CBE  C27  C  0  1  Y  N  N  18.569  -3.472   8.074   8.631   0.919  -0.221  CBE  OGQ  27  
OGQ  CBF  C28  C  0  1  Y  N  N  17.500  -5.131   9.476   8.556  -1.348   0.547  CBF  OGQ  28  
OGQ  CBG  C29  C  0  1  N  N  N  21.084  -5.086  10.115   5.398   0.397   1.658  CBG  OGQ  29  
OGQ  CBH  C30  C  0  1  N  N  N  16.186  -3.821   7.927  10.557  -0.589  -0.751  CBH  OGQ  30  
OGQ  CBJ  C31  C  0  1  Y  N  N  19.862  -4.790   9.597   6.741   0.139   1.025  CBJ  OGQ  31  
OGQ  CBK  C32  C  0  1  Y  N  N  17.419  -4.139   8.497   9.211  -0.332  -0.124  CBK  OGQ  32  
OGQ  CBL  C33  C  0  1  N  N  N  21.731  -5.489  17.785  -1.087  -0.889  -2.784  CBL  OGQ  33  
OGQ  NAO  N1   N  1  1  N  N  N  15.306  -1.820  16.975  -4.116   5.028   0.268  NAO  OGQ  34  
OGQ  NAX  N2   N  0  1  N  N  N  24.357   0.320  18.496  -5.071  -4.388   0.971  NAX  OGQ  35  
OGQ  NBI  N3   N  0  1  N  N  N  21.066  -4.904  11.561   4.338   0.107   0.688  NBI  OGQ  36  
OGQ  OAI  O1   O  0  1  N  N  N  19.891  -0.884  17.630  -4.505   0.333   0.579  OAI  OGQ  37  
OGQ  OAW  O2   O  0  1  N  N  N  21.507  -7.079  11.880   2.759   0.653   2.151  OAW  OGQ  38  
OGQ  OBM  O3   O  0  1  N  N  N  21.390  -4.550  18.529  -0.758  -1.321  -4.017  OBM  OGQ  39  
OGQ  OBN  O4   O  0  1  N  N  N  22.196  -6.514  18.322  -2.254  -0.748  -2.481  OBN  OGQ  40  
OGQ  H1   H1   H  0  1  N  N  N  18.561  -4.625  15.462  -0.550   2.379  -0.577  H1   OGQ  41  
OGQ  H2   H2   H  0  1  N  N  N  16.192  -4.015  15.739  -1.567   4.582  -0.400  H2   OGQ  42  
OGQ  H3   H3   H  0  1  N  N  N  17.347  -0.487  17.840  -5.375   2.771   0.706  H3   OGQ  43  
OGQ  H4   H4   H  0  1  N  N  N  20.668  -3.678  13.689   0.385   0.484   1.407  H4   OGQ  44  
OGQ  H5   H5   H  0  1  N  N  N  23.327  -3.537  16.376  -1.089  -2.573  -0.195  H5   OGQ  45  
OGQ  H6   H6   H  0  1  N  N  N  22.298  -7.471  16.361   1.577  -1.095  -3.134  H6   OGQ  46  
OGQ  H7   H7   H  0  1  N  N  N  24.966  -1.896  17.203  -2.525  -4.488   0.288  H7   OGQ  47  
OGQ  H8   H8   H  0  1  N  N  N  21.779   0.607  18.547  -5.826  -1.868   1.049  H8   OGQ  48  
OGQ  H9   H9   H  0  1  N  N  N  22.176  -7.657  13.921   3.343  -0.594  -1.501  H9   OGQ  49  
OGQ  H10  H10  H  0  1  N  N  N  24.694   2.124  19.546  -7.090  -4.189   0.441  H10  OGQ  50  
OGQ  H11  H11  H  0  1  N  N  N  23.262   2.128  18.463  -6.795  -4.997   1.999  H11  OGQ  51  
OGQ  H12  H12  H  0  1  N  N  N  23.208   1.232  20.019  -6.583  -3.235   1.855  H12  OGQ  52  
OGQ  H13  H13  H  0  1  N  N  N  26.363   0.852  18.869  -4.115  -6.030   1.859  H13  OGQ  53  
OGQ  H14  H14  H  0  1  N  N  N  26.024  -0.912  18.877  -5.308  -6.439   0.602  H14  OGQ  54  
OGQ  H15  H15  H  0  1  N  N  N  26.075  -0.015  17.322  -3.726  -5.767   0.142  H15  OGQ  55  
OGQ  H16  H16  H  0  1  N  N  N  13.260  -2.141  16.721  -3.385   6.479  -1.059  H16  OGQ  56  
OGQ  H17  H17  H  0  1  N  N  N  14.304  -2.702  15.372  -3.693   7.056   0.597  H17  OGQ  57  
OGQ  H18  H18  H  0  1  N  N  N  14.257  -3.623  16.914  -2.275   6.033   0.260  H18  OGQ  58  
OGQ  H19  H19  H  0  1  N  N  N  15.961  -0.113  18.026  -5.609   5.234   1.727  H19  OGQ  59  
OGQ  H20  H20  H  0  1  N  N  N  14.454   0.106  17.073  -5.943   6.054   0.183  H20  OGQ  60  
OGQ  H21  H21  H  0  1  N  N  N  14.419  -0.826  18.608  -6.076   4.283   0.296  H21  OGQ  61  
OGQ  H22  H22  H  0  1  N  N  N  20.692  -3.296   8.308   6.944   2.133   0.282  H22  OGQ  62  
OGQ  H23  H23  H  0  1  N  N  N  18.803  -6.230  10.790   6.807  -1.907   1.642  H23  OGQ  63  
OGQ  H24  H24  H  0  1  N  N  N  18.504  -2.702   7.319   9.142   1.712  -0.745  H24  OGQ  64  
OGQ  H25  H25  H  0  1  N  N  N  16.606  -5.641   9.801   9.012  -2.324   0.627  H25  OGQ  65  
OGQ  H26  H26  H  0  1  N  N  N  21.336  -6.131   9.882   5.277  -0.245   2.530  H26  OGQ  66  
OGQ  H27  H27  H  0  1  N  N  N  21.839  -4.419   9.673   5.335   1.441   1.963  H27  OGQ  67  
OGQ  H28  H28  H  0  1  N  N  N  16.015  -4.455   7.045  11.343  -0.369  -0.028  H28  OGQ  68  
OGQ  H29  H29  H  0  1  N  N  N  15.387  -3.993   8.663  10.624  -1.634  -1.054  H29  OGQ  69  
OGQ  H30  H30  H  0  1  N  N  N  16.184  -2.763   7.624  10.679   0.051  -1.625  H30  OGQ  70  
OGQ  H31  H31  H  0  1  N  N  N  20.874  -4.008  11.961   4.567  -0.200  -0.203  H31  OGQ  71  
OGQ  H32  H32  H  0  1  N  N  N  21.552  -4.788  19.434  -1.486  -1.505  -4.626  H32  OGQ  72  
#   #
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
OGQ  CBH  CBK  SING  N  N   1  
OGQ  CBE  CBK  DOUB  Y  N   2  
OGQ  CBE  CBC  SING  Y  N   3  
OGQ  CBK  CBF  SING  Y  N   4  
OGQ  CBC  CBJ  DOUB  Y  N   5  
OGQ  CBF  CBD  DOUB  Y  N   6  
OGQ  CBJ  CBD  SING  Y  N   7  
OGQ  CBJ  CBG  SING  N  N   8  
OGQ  CBG  NBI  SING  N  N   9  
OGQ  NBI  CAU  SING  N  N  10  
OGQ  OAW  CAU  DOUB  N  N  11  
OGQ  CAU  CAP  SING  N  N  12  
OGQ  CAP  CAK  DOUB  Y  N  13  
OGQ  CAP  CAT  SING  Y  N  14  
OGQ  CAK  CAF  SING  Y  N  15  
OGQ  CAT  CAQ  DOUB  Y  N  16  
OGQ  CAF  CAC  SING  N  N  17  
OGQ  CAF  CAL  DOUB  Y  N  18  
OGQ  CAQ  CAL  SING  Y  N  19  
OGQ  CAB  CAE  DOUB  N  N  20  
OGQ  CAB  CAA  SING  N  N  21  
OGQ  CAE  CAJ  SING  N  N  22  
OGQ  CAC  CAA  DOUB  N  N  23  
OGQ  CAC  CAG  SING  N  N  24  
OGQ  CAL  CBL  SING  N  N  25  
OGQ  CBA  NAO  SING  N  N  26  
OGQ  CAA  CAD  SING  N  N  27  
OGQ  CAJ  NAO  DOUB  N  N  28  
OGQ  CAJ  CAH  SING  N  N  29  
OGQ  CAM  CAG  DOUB  Y  N  30  
OGQ  CAM  CAR  SING  Y  N  31  
OGQ  CAG  CAN  SING  Y  N  32  
OGQ  NAO  CBB  SING  N  N  33  
OGQ  CAD  CAH  DOUB  N  N  34  
OGQ  CAD  OAI  SING  N  N  35  
OGQ  CAR  CAV  DOUB  Y  N  36  
OGQ  CAN  OAI  SING  N  N  37  
OGQ  CAN  CAS  DOUB  Y  N  38  
OGQ  CBL  OBN  DOUB  N  N  39  
OGQ  CBL  OBM  SING  N  N  40  
OGQ  CAV  CAS  SING  Y  N  41  
OGQ  CAV  NAX  SING  N  N  42  
OGQ  CAZ  NAX  SING  N  N  43  
OGQ  NAX  CAY  SING  N  N  44  
OGQ  CAB  H1   SING  N  N  45  
OGQ  CAE  H2   SING  N  N  46  
OGQ  CAH  H3   SING  N  N  47  
OGQ  CAK  H4   SING  N  N  48  
OGQ  CAM  H5   SING  N  N  49  
OGQ  CAQ  H6   SING  N  N  50  
OGQ  CAR  H7   SING  N  N  51  
OGQ  CAS  H8   SING  N  N  52  
OGQ  CAT  H9   SING  N  N  53  
OGQ  CAY  H10  SING  N  N  54  
OGQ  CAY  H11  SING  N  N  55  
OGQ  CAY  H12  SING  N  N  56  
OGQ  CAZ  H13  SING  N  N  57  
OGQ  CAZ  H14  SING  N  N  58  
OGQ  CAZ  H15  SING  N  N  59  
OGQ  CBA  H16  SING  N  N  60  
OGQ  CBA  H17  SING  N  N  61  
OGQ  CBA  H18  SING  N  N  62  
OGQ  CBB  H19  SING  N  N  63  
OGQ  CBB  H20  SING  N  N  64  
OGQ  CBB  H21  SING  N  N  65  
OGQ  CBC  H22  SING  N  N  66  
OGQ  CBD  H23  SING  N  N  67  
OGQ  CBE  H24  SING  N  N  68  
OGQ  CBF  H25  SING  N  N  69  
OGQ  CBG  H26  SING  N  N  70  
OGQ  CBG  H27  SING  N  N  71  
OGQ  CBH  H28  SING  N  N  72  
OGQ  CBH  H29  SING  N  N  73  
OGQ  CBH  H30  SING  N  N  74  
OGQ  NBI  H31  SING  N  N  75  
OGQ  OBM  H32  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
OGQ  InChI             InChI                 1.03   "InChI=1S/C33H31N3O4/c1-20-6-8-21(9-7-20)19-34-32(37)22-10-13-25(33(38)39)28(16-22)31-26-14-11-23(35(2)3)17-29(26)40-30-18-24(36(4)5)12-15-27(30)31/h6-18H,19H2,1-5H3,(H-,34,37,38,39)/p+1"  
OGQ  InChIKey          InChI                 1.03   VRTFWVCUZQBQCQ-UHFFFAOYSA-O  
OGQ  SMILES_CANONICAL  CACTVS                3.385  "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCc5ccc(C)cc5)=[N+](C)C)c1"  
OGQ  SMILES            CACTVS                3.385  "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCc5ccc(C)cc5)=[N+](C)C)c1"  
OGQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C3=C4C=CC(=[N+](C)C)C=C4Oc5c3ccc(c5)N(C)C)C(=O)O"  
OGQ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C3=C4C=CC(=[N+](C)C)C=C4Oc5c3ccc(c5)N(C)C)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          OGQ
_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       "[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OGQ  "Create component"  2020-03-06  PDBE  
OGQ  "Initial release"   2021-03-31  RCSB  
##
