data_PQ2
#

_chem_comp.id                                   PQ2
_chem_comp.name                                 
;3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,1
2,18-tetrayl]tetrapropanoic acid
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C42 H48 N4 O16"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Precorrin-2
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-20
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       864.848
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PQ2
_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       6P5Y
_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
PQ2  NB   N1   N  0  1  N  N  N  53.569   -5.026  45.093  -1.579   1.035   0.146  NB   PQ2    1  
PQ2  ND   N2   N  0  1  Y  N  N  55.006   -3.772  48.640   1.636  -1.520  -1.056  ND   PQ2    2  
PQ2  C1A  C1   C  0  1  N  N  N  52.976   -5.871  48.897  -1.045  -3.080  -1.087  C1A  PQ2    3  
PQ2  C1B  C2   C  0  1  N  N  N  52.498   -6.044  45.006  -2.819   0.657   0.284  C1B  PQ2    4  
PQ2  C1C  C3   C  0  1  Y  N  N  56.421   -4.786  45.039   1.019   2.504  -0.270  C1C  PQ2    5  
PQ2  C1D  C4   C  0  1  Y  N  N  56.128   -3.097  48.787   2.959  -1.273  -0.825  C1D  PQ2    6  
PQ2  C2A  C5   C  0  1  N  N  S  51.619   -6.528  48.779  -2.315  -3.862  -1.378  C2A  PQ2    7  
PQ2  C2B  C6   C  0  1  N  N  S  52.166   -6.142  43.445  -3.620   1.787   0.915  C2B  PQ2    8  
PQ2  C2C  C7   C  0  1  Y  N  N  57.730   -5.108  45.390   1.950   3.285  -0.930  C2C  PQ2    9  
PQ2  C2D  C8   C  0  1  Y  N  N  56.594   -3.285  50.083   3.559  -2.442  -0.494  C2D  PQ2   10  
PQ2  C3A  C9   C  0  1  N  N  S  51.973   -7.838  48.118  -3.439  -2.947  -0.870  C3A  PQ2   11  
PQ2  C3B  C10  C  0  1  N  N  S  53.414   -5.533  42.782  -2.540   2.824   1.272  C3B  PQ2   12  
PQ2  C3C  C11  C  0  1  Y  N  N  58.092   -4.245  46.427   3.020   2.454  -1.273  C3C  PQ2   13  
PQ2  C3D  C12  C  0  1  Y  N  N  55.662   -4.102  50.718   2.597  -3.456  -0.578  C3D  PQ2   14  
PQ2  C4A  C13  C  0  1  N  N  N  52.946   -7.319  47.071  -2.734  -1.650  -0.507  C4A  PQ2   15  
PQ2  C4B  C14  C  0  1  N  N  N  54.239   -5.154  43.916  -1.313   2.280   0.552  C4B  PQ2   16  
PQ2  C4C  C15  C  0  1  Y  N  N  56.985   -3.417  46.637   2.739   1.206  -0.824  C4C  PQ2   17  
PQ2  C4D  C16  C  0  1  Y  N  N  54.686   -4.378  49.770   1.414  -2.868  -0.955  C4D  PQ2   18  
PQ2  CAA  C17  C  0  1  N  N  N  52.641   -8.811  49.087  -4.471  -2.704  -1.974  CAA  PQ2   19  
PQ2  CAB  C18  C  0  1  N  N  N  54.134   -6.613  41.947  -2.915   4.207   0.737  CAB  PQ2   20  
PQ2  CAC  C19  C  0  1  N  N  N  59.435   -4.220  47.161   4.266   2.871  -2.013  CAC  PQ2   21  
PQ2  CAD  C20  C  0  1  N  N  N  57.889   -2.699  50.680   5.004  -2.619  -0.106  CAD  PQ2   22  
PQ2  CBA  C21  C  0  1  N  N  N  53.717   -9.768  48.513  -5.664  -1.941  -1.396  CBA  PQ2   23  
PQ2  CBB  C22  C  0  1  N  N  N  55.082   -6.067  40.888  -4.029   4.803   1.601  CBB  PQ2   24  
PQ2  CBC  C23  C  0  1  N  N  N  59.243   -4.520  48.649   5.329   3.320  -1.008  CBC  PQ2   25  
PQ2  CBD  C24  C  0  1  N  N  N  57.766   -1.988  52.030   5.147  -2.466   1.410  CBD  PQ2   26  
PQ2  CCA  C25  C  0  1  N  N  N  53.709  -11.162  49.166  -6.753  -1.850  -2.435  CCA  PQ2   27  
PQ2  CCB  C26  C  0  1  N  N  N  55.250   -7.114  39.787  -4.461   6.125   1.021  CCB  PQ2   28  
PQ2  CCC  C27  C  0  1  N  N  N  60.442   -5.169  49.350   6.574   3.737  -1.748  CCC  PQ2   29  
PQ2  CCD  C28  C  0  1  N  N  N  59.162   -1.556  52.498   6.592  -2.643   1.799  CCD  PQ2   30  
PQ2  CDA  C29  C  0  1  N  N  N  50.780   -5.716  47.816  -2.315  -5.189  -0.617  CDA  PQ2   31  
PQ2  CDB  C30  C  0  1  N  N  N  50.919   -5.419  43.186  -4.342   1.301   2.173  CDB  PQ2   32  
PQ2  CDC  C31  C  0  1  N  N  N  58.593   -6.218  44.785   1.832   4.759  -1.225  CDC  PQ2   33  
PQ2  CDD  C32  C  0  1  N  N  N  55.743   -4.598  52.162   2.818  -4.921  -0.306  CDD  PQ2   34  
PQ2  CDE  C33  C  0  1  N  N  N  54.620   -4.191  53.104   2.559  -5.206   1.151  CDE  PQ2   35  
PQ2  CEA  C34  C  0  1  N  N  N  49.267   -5.865  47.958  -2.100  -4.925   0.851  CEA  PQ2   36  
PQ2  CEB  C35  C  0  1  N  N  N  50.476   -5.214  41.722  -3.337   0.726   3.138  CEB  PQ2   37  
PQ2  CEC  C36  C  0  1  N  N  N  59.434   -5.788  43.589   2.421   5.548  -0.084  CEC  PQ2   38  
PQ2  CHA  C37  C  0  1  N  N  N  53.443   -5.247  49.963   0.175  -3.606  -1.194  CHA  PQ2   39  
PQ2  CHB  C38  C  0  1  N  N  N  52.653   -7.344  45.787  -3.400  -0.567  -0.067  CHB  PQ2   40  
PQ2  CHC  C39  C  0  1  N  N  N  55.541   -5.431  43.945  -0.200   3.008   0.350  CHC  PQ2   41  
PQ2  CHD  C40  C  0  1  N  N  N  56.810   -2.302  47.674   3.676   0.040  -0.946  CHD  PQ2   42  
PQ2  CMA  C41  C  0  1  N  N  N  51.002   -6.658  50.179  -2.460  -4.107  -2.882  CMA  PQ2   43  
PQ2  CMB  C42  C  0  1  N  N  N  52.068   -7.620  43.068  -4.618   2.368  -0.090  CMB  PQ2   44  
PQ2  NA   N3   N  0  1  N  N  N  53.721   -6.251  47.708  -1.395  -1.809  -0.691  NA   PQ2   45  
PQ2  NC   N4   N  0  1  Y  N  N  56.029   -3.783  45.811   1.499   1.216  -0.258  NC   PQ2   46  
PQ2  O1A  O1   O  0  1  N  N  N  54.461  -12.067  48.742  -6.590  -2.345  -3.525  O1A  PQ2   47  
PQ2  O1B  O2   O  0  1  N  N  N  54.837   -8.292  40.004  -5.433   6.834   1.617  O1B  PQ2   48  
PQ2  O1C  O3   O  0  1  N  N  N  60.229   -5.975  50.303   7.646   4.172  -1.066  O1C  PQ2   49  
PQ2  O1D  O4   O  0  1  N  N  N  60.061   -1.330  51.636   7.423  -2.869   0.951  O1D  PQ2   50  
PQ2  O2A  O5   O  0  1  N  N  N  52.926  -11.408  50.136  -7.903  -1.219  -2.149  O2A  PQ2   51  
PQ2  O2B  O6   O  0  1  N  N  N  55.788   -6.800  38.678  -3.933   6.548   0.020  O2B  PQ2   52  
PQ2  O2C  O7   O  0  1  N  N  N  61.623   -4.896  48.975   6.608   3.681  -2.954  O2C  PQ2   53  
PQ2  O2D  O8   O  0  1  N  N  N  59.410   -1.430  53.728   6.957  -2.551   3.087  O2D  PQ2   54  
PQ2  O3A  O9   O  0  1  N  N  N  48.764   -6.712  48.743  -1.962  -5.953   1.704  O3A  PQ2   55  
PQ2  O3B  O10  O  0  1  N  N  N  50.638   -6.109  40.831  -2.160   0.739   2.864  O3B  PQ2   56  
PQ2  O3C  O11  O  0  1  N  N  N  58.975   -5.902  42.413   2.889   4.973   0.870  O3C  PQ2   57  
PQ2  O3D  O12  O  0  1  N  N  N  53.816   -3.299  52.745   2.228  -4.311   1.892  O3D  PQ2   58  
PQ2  O4A  O13  O  0  1  N  N  N  48.543   -5.107  47.262  -2.052  -3.790   1.261  O4A  PQ2   59  
PQ2  O4B  O14  O  0  1  N  N  N  49.914   -4.121  41.429  -3.749   0.199   4.302  O4B  PQ2   60  
PQ2  O4C  O15  O  0  1  N  N  N  60.589   -5.335  43.799   2.427   6.889  -0.128  O4C  PQ2   61  
PQ2  O4D  O16  O  0  1  N  N  N  54.515   -4.740  54.233   2.695  -6.455   1.626  O4D  PQ2   62  
PQ2  H1   H1   H  0  1  N  N  N  53.120   -8.213  49.877  -4.017  -2.117  -2.773  H1   PQ2   63  
PQ2  H2   H2   H  0  1  N  N  N  51.848   -9.433  49.528  -4.809  -3.660  -2.372  H2   PQ2   64  
PQ2  H3   H3   H  0  1  N  N  N  53.370   -7.223  41.442  -2.042   4.859   0.770  H3   PQ2   65  
PQ2  H4   H4   H  0  1  N  N  N  54.715   -7.247  42.633  -3.263   4.117  -0.292  H4   PQ2   66  
PQ2  H5   H5   H  0  1  N  N  N  60.100   -4.978  46.723   4.645   2.028  -2.590  H5   PQ2   67  
PQ2  H6   H6   H  0  1  N  N  N  59.889   -3.225  47.049   4.030   3.695  -2.685  H6   PQ2   68  
PQ2  H7   H7   H  0  1  N  N  N  58.603   -3.527  50.804   5.342  -3.612  -0.404  H7   PQ2   69  
PQ2  H8   H8   H  0  1  N  N  N  58.290   -1.974  49.957   5.610  -1.864  -0.606  H8   PQ2   70  
PQ2  H9   H9   H  0  1  N  N  N  53.537   -9.888  47.434  -6.042  -2.467  -0.519  H9   PQ2   71  
PQ2  H10  H10  H  0  1  N  N  N  54.707   -9.315  48.672  -5.350  -0.937  -1.110  H10  PQ2   72  
PQ2  H11  H11  H  0  1  N  N  N  56.059   -5.850  41.344  -4.878   4.120   1.621  H11  PQ2   73  
PQ2  H12  H12  H  0  1  N  N  N  54.665   -5.144  40.459  -3.660   4.954   2.615  H12  PQ2   74  
PQ2  H13  H13  H  0  1  N  N  N  59.024   -3.571  49.161   4.950   4.164  -0.431  H13  PQ2   75  
PQ2  H14  H14  H  0  1  N  N  N  58.383   -5.198  48.750   5.565   2.496  -0.336  H14  PQ2   76  
PQ2  H15  H15  H  0  1  N  N  N  57.123   -1.102  51.923   4.810  -1.474   1.708  H15  PQ2   77  
PQ2  H16  H16  H  0  1  N  N  N  57.325   -2.674  52.769   4.541  -3.222   1.910  H16  PQ2   78  
PQ2  H17  H17  H  0  1  N  N  N  51.054   -6.018  46.794  -3.272  -5.689  -0.760  H17  PQ2   79  
PQ2  H18  H18  H  0  1  N  N  N  51.029   -4.655  47.964  -1.513  -5.824  -0.993  H18  PQ2   80  
PQ2  H19  H19  H  0  1  N  N  N  51.023   -4.421  43.636  -4.857   2.139   2.643  H19  PQ2   81  
PQ2  H20  H20  H  0  1  N  N  N  50.113   -5.969  43.695  -5.067   0.534   1.903  H20  PQ2   82  
PQ2  H21  H21  H  0  1  N  N  N  57.928   -7.032  44.461   2.371   4.990  -2.143  H21  PQ2   83  
PQ2  H22  H22  H  0  1  N  N  N  59.273   -6.589  45.567   0.781   5.022  -1.344  H22  PQ2   84  
PQ2  H23  H23  H  0  1  N  N  N  55.768   -5.697  52.133   2.137  -5.512  -0.918  H23  PQ2   85  
PQ2  H24  H24  H  0  1  N  N  N  56.685   -4.221  52.588   3.848  -5.185  -0.550  H24  PQ2   86  
PQ2  H25  H25  H  0  1  N  N  N  52.968   -5.346  50.928   0.250  -4.658  -1.480  H25  PQ2   87  
PQ2  H26  H26  H  0  1  N  N  N  52.522   -8.291  45.285  -4.489  -0.652   0.023  H26  PQ2   88  
PQ2  H27  H27  H  0  1  N  N  N  55.976   -6.097  43.214  -0.214   4.053   0.674  H27  PQ2   89  
PQ2  H28  H28  H  0  1  N  N  N  57.776   -1.888  47.998   4.429   0.106  -0.161  H28  PQ2   90  
PQ2  H29  H29  H  0  1  N  N  N  51.666   -7.258  50.819  -1.616  -4.698  -3.237  H29  PQ2   91  
PQ2  H30  H30  H  0  1  N  N  N  50.876   -5.657  50.618  -3.388  -4.646  -3.074  H30  PQ2   92  
PQ2  H31  H31  H  0  1  N  N  N  50.022   -7.151  50.103  -2.480  -3.151  -3.405  H31  PQ2   93  
PQ2  H32  H32  H  0  1  N  N  N  51.177   -8.061  43.539  -5.359   1.611  -0.346  H32  PQ2   94  
PQ2  H33  H33  H  0  1  N  N  N  51.989   -7.715  41.975  -5.117   3.231   0.352  H33  PQ2   95  
PQ2  H34  H34  H  0  1  N  N  N  52.967   -8.148  43.418  -4.088   2.678  -0.990  H34  PQ2   96  
PQ2  H35  H35  H  0  1  N  N  N  54.586   -5.863  47.390  -0.751  -1.096  -0.557  H35  PQ2   97  
PQ2  H36  H36  H  0  1  N  N  N  55.124   -3.359  45.771   1.032   0.442   0.095  H36  PQ2   98  
PQ2  H37  H37  H  0  1  N  N  N  55.000   -8.831  39.239  -5.676   7.676   1.208  H37  PQ2   99  
PQ2  H38  H38  H  0  1  N  N  N  61.058   -6.295  50.639   8.421   4.428  -1.584  H38  PQ2  100  
PQ2  H39  H39  H  0  1  N  N  N  53.038  -12.310  50.413  -8.571  -1.187  -2.847  H39  PQ2  101  
PQ2  H40  H40  H  0  1  N  N  N  60.314   -1.160  53.843   7.895  -2.671   3.288  H40  PQ2  102  
PQ2  H41  H41  H  0  1  N  N  N  47.816   -6.660  48.700  -1.826  -5.734   2.636  H41  PQ2  103  
PQ2  H42  H42  H  0  1  N  N  N  49.673   -4.125  40.510  -3.068  -0.158   4.888  H42  PQ2  104  
PQ2  H43  H43  H  0  1  N  N  N  61.000   -5.119  42.970   2.815   7.352   0.627  H43  PQ2  105  
PQ2  H44  H44  H  0  1  N  N  N  53.775   -4.369  54.698   2.518  -6.588   2.567  H44  PQ2  106  
PQ2  H45  H45  H  0  1  N  N  N  54.473   -3.819  47.795   0.964  -0.851  -1.258  H45  PQ2  107  
PQ2  H46  H46  H  0  1  N  N  N  51.092   -8.296  47.646  -3.916  -3.381   0.008  H46  PQ2  108  
PQ2  H47  H47  H  0  1  N  N  N  53.145   -4.669  42.156  -2.375   2.856   2.349  H47  PQ2  109  
PQ2  H48  H48  H  0  1  N  N  N  56.170   -1.490  47.299   4.173   0.084  -1.915  H48  PQ2  110  
#   #
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
PQ2  O2B  CCB  DOUB  N  N    1  
PQ2  CCB  O1B  SING  N  N    2  
PQ2  CCB  CBB  SING  N  N    3  
PQ2  O3B  CEB  DOUB  N  N    4  
PQ2  CBB  CAB  SING  N  N    5  
PQ2  O4B  CEB  SING  N  N    6  
PQ2  CEB  CDB  SING  N  N    7  
PQ2  CAB  C3B  SING  N  N    8  
PQ2  O3C  CEC  DOUB  N  N    9  
PQ2  C3B  C2B  SING  N  N   10  
PQ2  C3B  C4B  SING  N  N   11  
PQ2  CMB  C2B  SING  N  N   12  
PQ2  CDB  C2B  SING  N  N   13  
PQ2  C2B  C1B  SING  N  N   14  
PQ2  CEC  O4C  SING  N  N   15  
PQ2  CEC  CDC  SING  N  N   16  
PQ2  C4B  CHC  DOUB  N  Z   17  
PQ2  C4B  NB   SING  N  N   18  
PQ2  CHC  C1C  SING  N  N   19  
PQ2  CDC  C2C  SING  N  N   20  
PQ2  C1B  NB   DOUB  N  N   21  
PQ2  C1B  CHB  SING  N  N   22  
PQ2  C1C  C2C  DOUB  Y  N   23  
PQ2  C1C  NC   SING  Y  N   24  
PQ2  C2C  C3C  SING  Y  N   25  
PQ2  CHB  C4A  DOUB  N  Z   26  
PQ2  NC   C4C  SING  Y  N   27  
PQ2  C3C  C4C  DOUB  Y  N   28  
PQ2  C3C  CAC  SING  N  N   29  
PQ2  C4C  CHD  SING  N  N   30  
PQ2  C4A  NA   SING  N  N   31  
PQ2  C4A  C3A  SING  N  N   32  
PQ2  CAC  CBC  SING  N  N   33  
PQ2  O4A  CEA  DOUB  N  N   34  
PQ2  CHD  C1D  SING  N  N   35  
PQ2  NA   C1A  SING  N  N   36  
PQ2  CDA  CEA  SING  N  N   37  
PQ2  CDA  C2A  SING  N  N   38  
PQ2  CEA  O3A  SING  N  N   39  
PQ2  C3A  C2A  SING  N  N   40  
PQ2  C3A  CAA  SING  N  N   41  
PQ2  CBA  CAA  SING  N  N   42  
PQ2  CBA  CCA  SING  N  N   43  
PQ2  ND   C1D  SING  Y  N   44  
PQ2  ND   C4D  SING  Y  N   45  
PQ2  CBC  CCC  SING  N  N   46  
PQ2  O1A  CCA  DOUB  N  N   47  
PQ2  C2A  C1A  SING  N  N   48  
PQ2  C2A  CMA  SING  N  N   49  
PQ2  C1D  C2D  DOUB  Y  N   50  
PQ2  C1A  CHA  DOUB  N  Z   51  
PQ2  O2C  CCC  DOUB  N  N   52  
PQ2  CCA  O2A  SING  N  N   53  
PQ2  CCC  O1C  SING  N  N   54  
PQ2  C4D  CHA  SING  N  N   55  
PQ2  C4D  C3D  DOUB  Y  N   56  
PQ2  C2D  CAD  SING  N  N   57  
PQ2  C2D  C3D  SING  Y  N   58  
PQ2  CAD  CBD  SING  N  N   59  
PQ2  C3D  CDD  SING  N  N   60  
PQ2  O1D  CCD  DOUB  N  N   61  
PQ2  CBD  CCD  SING  N  N   62  
PQ2  CDD  CDE  SING  N  N   63  
PQ2  CCD  O2D  SING  N  N   64  
PQ2  O3D  CDE  DOUB  N  N   65  
PQ2  CDE  O4D  SING  N  N   66  
PQ2  CAA  H1   SING  N  N   67  
PQ2  CAA  H2   SING  N  N   68  
PQ2  CAB  H3   SING  N  N   69  
PQ2  CAB  H4   SING  N  N   70  
PQ2  CAC  H5   SING  N  N   71  
PQ2  CAC  H6   SING  N  N   72  
PQ2  CAD  H7   SING  N  N   73  
PQ2  CAD  H8   SING  N  N   74  
PQ2  CBA  H9   SING  N  N   75  
PQ2  CBA  H10  SING  N  N   76  
PQ2  CBB  H11  SING  N  N   77  
PQ2  CBB  H12  SING  N  N   78  
PQ2  CBC  H13  SING  N  N   79  
PQ2  CBC  H14  SING  N  N   80  
PQ2  CBD  H15  SING  N  N   81  
PQ2  CBD  H16  SING  N  N   82  
PQ2  CDA  H17  SING  N  N   83  
PQ2  CDA  H18  SING  N  N   84  
PQ2  CDB  H19  SING  N  N   85  
PQ2  CDB  H20  SING  N  N   86  
PQ2  CDC  H21  SING  N  N   87  
PQ2  CDC  H22  SING  N  N   88  
PQ2  CDD  H23  SING  N  N   89  
PQ2  CDD  H24  SING  N  N   90  
PQ2  CHA  H25  SING  N  N   91  
PQ2  CHB  H26  SING  N  N   92  
PQ2  CHC  H27  SING  N  N   93  
PQ2  CHD  H28  SING  N  N   94  
PQ2  CMA  H29  SING  N  N   95  
PQ2  CMA  H30  SING  N  N   96  
PQ2  CMA  H31  SING  N  N   97  
PQ2  CMB  H32  SING  N  N   98  
PQ2  CMB  H33  SING  N  N   99  
PQ2  CMB  H34  SING  N  N  100  
PQ2  NA   H35  SING  N  N  101  
PQ2  NC   H36  SING  N  N  102  
PQ2  O1B  H37  SING  N  N  103  
PQ2  O1C  H38  SING  N  N  104  
PQ2  O2A  H39  SING  N  N  105  
PQ2  O2D  H40  SING  N  N  106  
PQ2  O3A  H41  SING  N  N  107  
PQ2  O4B  H42  SING  N  N  108  
PQ2  O4C  H43  SING  N  N  109  
PQ2  O4D  H44  SING  N  N  110  
PQ2  ND   H45  SING  N  N  111  
PQ2  C3A  H46  SING  N  N  112  
PQ2  C3B  H47  SING  N  N  113  
PQ2  CHD  H48  SING  N  N  114  
#   #
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
PQ2  SMILES            ACDLabs               12.01  "N3=C4C=C5C(C(C(=Cc1nc(c(CCC(O)=O)c1CC(O)=O)Cc2c(c(c(n2)C=C3C(C4(CC(=O)O)C)CCC(O)=O)CC(O)=O)CCC(O)=O)N5)(C)CC(O)=O)CCC(O)=O"  
PQ2  InChI             InChI                 1.03   "InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16-,31-15-/t23?,24?,41-,42-/m0/s1"  
PQ2  InChIKey          InChI                 1.03   CSWLXNNNLVVXKD-ORDMNHKBSA-N  
PQ2  SMILES_CANONICAL  CACTVS                3.385  "C[C@]\1(CC(O)=O)[C@H](CCC(O)=O)/C2=C/C3=N\C(=C/c4[nH]c(Cc5[nH]c(/C=C\1N2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O"  
PQ2  SMILES            CACTVS                3.385  "C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=CC3=NC(=Cc4[nH]c(Cc5[nH]c(C=C1N2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[CH](CCC(O)=O)[C]3(C)CC(O)=O"  
PQ2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC\1(C(/C/2=C/C3=N/C(=C\c4c(c(c([nH]4)Cc5c(c(c([nH]5)/C=C1\N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/C(C3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O"  
PQ2  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(C(C2=CC3=NC(=Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C=C1N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)C(C3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
PQ2  "SYSTEMATIC NAME"  ACDLabs               12.01  "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid"  
PQ2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[(5~{Z},10~{Z},14~{Z})-3,8,13,17-tetrakis(2-hydroxy-2-oxoethyl)-7,12,18-tris(3-hydroxy-3-oxopropyl)-8,13-dimethyl-7,12,20,21,23,24-hexahydroporphyrin-2-yl]propanoic 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
PQ2  "Create component"      2019-06-20  RCSB  
PQ2  "Modify aromatic_flag"  2019-06-20  RCSB  
PQ2  "Initial release"       2020-03-04  RCSB  
PQ2  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PQ2
_pdbx_chem_comp_synonyms.name        Precorrin-2
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
