data_MQP
#

_chem_comp.id                                   MQP
_chem_comp.name                                 "[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C44 H28 Fe N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Fe-5,10,15,20-Tetraphenylporphyrin"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-03-01
_chem_comp.pdbx_modified_date                   2022-04-15
_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                       668.565
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MQP
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       5ZD9
_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
MQP  CAZ  C1   C   0  1  Y  N  N   -6.307  27.742   -7.141  ?  ?  ?  CAZ  MQP   1  
MQP  CBA  C2   C   0  1  Y  N  N   -5.365  26.923   -7.759  ?  ?  ?  CBA  MQP   2  
MQP  CBB  C3   C   0  1  Y  N  N   -4.268  27.494   -8.388  ?  ?  ?  CBB  MQP   3  
MQP  CBC  C4   C   0  1  Y  N  N   -4.129  28.880   -8.398  ?  ?  ?  CBC  MQP   4  
MQP  CBD  C5   C   0  1  Y  N  N   -5.079  29.695   -7.779  ?  ?  ?  CBD  MQP   5  
MQP  CAY  C6   C   0  1  Y  N  N   -6.177  29.131   -7.138  ?  ?  ?  CAY  MQP   6  
MQP  CAA  C7   C   0  1  N  N  N   -7.161  29.934   -6.522  ?  ?  ?  CAA  MQP   7  
MQP  CAJ  C8   C   0  1  N  N  N   -6.949  30.312   -5.217  ?  ?  ?  CAJ  MQP   8  
MQP  CAK  C9   C   0  1  N  N  N   -5.971  29.950   -4.380  ?  ?  ?  CAK  MQP   9  
MQP  CAL  C10  C   0  1  N  N  N   -6.141  30.538   -3.196  ?  ?  ?  CAL  MQP  10  
MQP  CAM  C11  C   0  1  N  N  N   -7.237  31.314   -3.234  ?  ?  ?  CAM  MQP  11  
MQP  NAN  N1   N   0  1  N  N  N   -7.714  31.154   -4.486  ?  ?  ?  NAN  MQP  12  
MQP  CAH  C12  C   0  1  N  N  N   -8.278  30.108   -7.297  ?  ?  ?  CAH  MQP  13  
MQP  NAI  N2   N   0  1  N  N  N   -9.368  30.821   -6.975  ?  ?  ?  NAI  MQP  14  
MQP  CAG  C13  C   0  1  N  N  N   -8.551  29.614   -8.513  ?  ?  ?  CAG  MQP  15  
MQP  CAF  C14  C   0  1  N  N  N   -9.758  30.025   -8.903  ?  ?  ?  CAF  MQP  16  
MQP  CAE  C15  C   0  1  N  N  N  -10.297  30.795   -7.948  ?  ?  ?  CAE  MQP  17  
MQP  CAD  C16  C   0  1  N  N  N  -11.515  31.422   -7.937  ?  ?  ?  CAD  MQP  18  
MQP  CBQ  C17  C   0  1  Y  N  N  -12.236  31.339   -9.148  ?  ?  ?  CBQ  MQP  19  
MQP  CBR  C18  C   0  1  Y  N  N  -13.367  30.532   -9.250  ?  ?  ?  CBR  MQP  20  
MQP  CBS  C19  C   0  1  Y  N  N  -14.085  30.440  -10.441  ?  ?  ?  CBS  MQP  21  
MQP  CBT  C20  C   0  1  Y  N  N  -13.675  31.163  -11.556  ?  ?  ?  CBT  MQP  22  
MQP  CBU  C21  C   0  1  Y  N  N  -12.544  31.968  -11.471  ?  ?  ?  CBU  MQP  23  
MQP  CBV  C22  C   0  1  Y  N  N  -11.832  32.055  -10.276  ?  ?  ?  CBV  MQP  24  
MQP  CAW  C23  C   0  1  Y  N  N  -12.125  32.126   -6.924  ?  ?  ?  CAW  MQP  25  
MQP  NAX  N3   N   0  1  Y  N  N  -11.634  32.340   -5.693  ?  ?  ?  NAX  MQP  26  
MQP  CAV  C24  C   0  1  Y  N  N  -13.311  32.748   -6.917  ?  ?  ?  CAV  MQP  27  
MQP  CAU  C25  C   0  1  Y  N  N  -13.512  33.313   -5.728  ?  ?  ?  CAU  MQP  28  
MQP  CAT  C26  C   0  1  Y  N  N  -12.464  33.076   -4.928  ?  ?  ?  CAT  MQP  29  
MQP  CAC  C27  C   0  1  N  N  N  -12.236  33.479   -3.631  ?  ?  ?  CAC  MQP  30  
MQP  CBK  C28  C   0  1  Y  N  N  -13.313  34.133   -2.982  ?  ?  ?  CBK  MQP  31  
MQP  CBL  C29  C   0  1  Y  N  N  -13.191  35.450   -2.521  ?  ?  ?  CBL  MQP  32  
MQP  CBM  C30  C   0  1  Y  N  N  -14.250  36.086   -1.868  ?  ?  ?  CBM  MQP  33  
MQP  CBN  C31  C   0  1  Y  N  N  -15.452  35.414   -1.692  ?  ?  ?  CBN  MQP  34  
MQP  CBO  C32  C   0  1  Y  N  N  -15.594  34.111   -2.157  ?  ?  ?  CBO  MQP  35  
MQP  CBP  C33  C   0  1  Y  N  N  -14.529  33.475   -2.795  ?  ?  ?  CBP  MQP  36  
MQP  CAR  C34  C   0  1  N  N  N  -11.093  33.337   -2.877  ?  ?  ?  CAR  MQP  37  
MQP  NAS  N4   N   0  1  N  N  N   -9.979  32.648   -3.208  ?  ?  ?  NAS  MQP  38  
MQP  CAQ  C35  C   0  1  N  N  N  -10.816  33.823   -1.660  ?  ?  ?  CAQ  MQP  39  
MQP  CAP  C36  C   0  1  N  N  N   -9.600  33.446   -1.288  ?  ?  ?  CAP  MQP  40  
MQP  CAO  C37  C   0  1  N  N  N   -9.037  32.699   -2.245  ?  ?  ?  CAO  MQP  41  
MQP  CAB  C38  C   0  1  N  N  N   -7.796  32.096   -2.247  ?  ?  ?  CAB  MQP  42  
MQP  CBE  C39  C   0  1  Y  N  N   -7.080  32.213   -1.023  ?  ?  ?  CBE  MQP  43  
MQP  CBF  C40  C   0  1  Y  N  N   -7.638  31.763    0.185  ?  ?  ?  CBF  MQP  44  
MQP  CBG  C41  C   0  1  Y  N  N   -6.958  31.888    1.399  ?  ?  ?  CBG  MQP  45  
MQP  CBH  C42  C   0  1  Y  N  N   -5.689  32.463    1.424  ?  ?  ?  CBH  MQP  46  
MQP  CBI  C43  C   0  1  Y  N  N   -5.118  32.910    0.236  ?  ?  ?  CBI  MQP  47  
MQP  CBJ  C44  C   0  1  Y  N  N   -5.807  32.790   -0.974  ?  ?  ?  CBJ  MQP  48  
MQP  FE   FE1  FE  0  0  N  N  N   -9.716  31.709   -5.071  ?  ?  ?  FE   MQP  49  
MQP  H1   H1   H   0  1  N  N  N   -7.158  27.291   -6.653  ?  ?  ?  H1   MQP  50  
MQP  H2   H2   H   0  1  N  N  N   -5.488  25.850   -7.749  ?  ?  ?  H2   MQP  51  
MQP  H3   H3   H   0  1  N  N  N   -3.528  26.869   -8.866  ?  ?  ?  H3   MQP  52  
MQP  H4   H4   H   0  1  N  N  N   -3.278  29.329   -8.889  ?  ?  ?  H4   MQP  53  
MQP  H5   H5   H   0  1  N  N  N   -4.961  30.768   -7.798  ?  ?  ?  H5   MQP  54  
MQP  H6   H6   H   0  1  N  N  N   -5.162  29.279   -4.627  ?  ?  ?  H6   MQP  55  
MQP  H7   H7   H   0  1  N  N  N   -5.497  30.410   -2.338  ?  ?  ?  H7   MQP  56  
MQP  H8   H8   H   0  1  N  N  N   -7.893  28.980   -9.089  ?  ?  ?  H8   MQP  57  
MQP  H9   H9   H   0  1  N  N  N  -10.228  29.776   -9.843  ?  ?  ?  H9   MQP  58  
MQP  H10  H10  H   0  1  N  N  N  -13.694  29.967   -8.390  ?  ?  ?  H10  MQP  59  
MQP  H11  H11  H   0  1  N  N  N  -14.959  29.808  -10.498  ?  ?  ?  H11  MQP  60  
MQP  H12  H12  H   0  1  N  N  N  -14.230  31.100  -12.480  ?  ?  ?  H12  MQP  61  
MQP  H13  H13  H   0  1  N  N  N  -12.216  32.528  -12.334  ?  ?  ?  H13  MQP  62  
MQP  H14  H14  H   0  1  N  N  N  -10.956  32.685  -10.222  ?  ?  ?  H14  MQP  63  
MQP  H15  H15  H   0  1  N  N  N  -13.999  32.786   -7.748  ?  ?  ?  H15  MQP  64  
MQP  H16  H16  H   0  1  N  N  N  -14.389  33.878   -5.450  ?  ?  ?  H16  MQP  65  
MQP  H17  H17  H   0  1  N  N  N  -12.264  35.982   -2.673  ?  ?  ?  H17  MQP  66  
MQP  H18  H18  H   0  1  N  N  N  -14.134  37.095   -1.502  ?  ?  ?  H18  MQP  67  
MQP  H19  H19  H   0  1  N  N  N  -16.276  35.903   -1.194  ?  ?  ?  H19  MQP  68  
MQP  H20  H20  H   0  1  N  N  N  -16.531  33.590   -2.024  ?  ?  ?  H20  MQP  69  
MQP  H21  H21  H   0  1  N  N  N  -14.647  32.461   -3.148  ?  ?  ?  H21  MQP  70  
MQP  H22  H22  H   0  1  N  N  N  -11.484  34.432   -1.069  ?  ?  ?  H22  MQP  71  
MQP  H23  H23  H   0  1  N  N  N   -9.132  33.704   -0.349  ?  ?  ?  H23  MQP  72  
MQP  H24  H24  H   0  1  N  N  N   -8.618  31.309    0.175  ?  ?  ?  H24  MQP  73  
MQP  H25  H25  H   0  1  N  N  N   -7.414  31.540    2.314  ?  ?  ?  H25  MQP  74  
MQP  H26  H26  H   0  1  N  N  N   -5.153  32.561    2.357  ?  ?  ?  H26  MQP  75  
MQP  H27  H27  H   0  1  N  N  N   -4.133  33.354    0.249  ?  ?  ?  H27  MQP  76  
MQP  H28  H28  H   0  1  N  N  N   -5.350  33.148   -1.885  ?  ?  ?  H28  MQP  77  
#   #
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
MQP  CBT  CBU  DOUB  Y  N   1  
MQP  CBT  CBS  SING  Y  N   2  
MQP  CBU  CBV  SING  Y  N   3  
MQP  CBS  CBR  DOUB  Y  N   4  
MQP  CBV  CBQ  DOUB  Y  N   5  
MQP  CBR  CBQ  SING  Y  N   6  
MQP  CBQ  CAD  SING  N  N   7  
MQP  CAF  CAG  DOUB  N  N   8  
MQP  CAF  CAE  SING  N  N   9  
MQP  CAG  CAH  SING  N  N  10  
MQP  CBC  CBB  DOUB  Y  N  11  
MQP  CBC  CBD  SING  Y  N  12  
MQP  CBB  CBA  SING  Y  N  13  
MQP  CAE  CAD  DOUB  N  N  14  
MQP  CAE  NAI  SING  N  N  15  
MQP  CAD  CAW  SING  N  N  16  
MQP  CBD  CAY  DOUB  Y  N  17  
MQP  CBA  CAZ  DOUB  Y  N  18  
MQP  CAH  NAI  DOUB  N  N  19  
MQP  CAH  CAA  SING  N  N  20  
MQP  CAZ  CAY  SING  Y  N  21  
MQP  CAY  CAA  SING  N  N  22  
MQP  NAI  FE   SING  N  N  23  
MQP  CAW  CAV  DOUB  Y  N  24  
MQP  CAW  NAX  SING  Y  N  25  
MQP  CAV  CAU  SING  Y  N  26  
MQP  CAA  CAJ  DOUB  N  N  27  
MQP  CAU  CAT  DOUB  Y  N  28  
MQP  NAX  FE   SING  N  N  29  
MQP  NAX  CAT  SING  Y  N  30  
MQP  CAJ  NAN  SING  N  N  31  
MQP  CAJ  CAK  SING  N  N  32  
MQP  FE   NAN  SING  N  N  33  
MQP  FE   NAS  SING  N  N  34  
MQP  CAT  CAC  SING  N  N  35  
MQP  NAN  CAM  SING  N  N  36  
MQP  CAK  CAL  DOUB  N  N  37  
MQP  CAC  CBK  SING  N  N  38  
MQP  CAC  CAR  DOUB  N  N  39  
MQP  CAM  CAL  SING  N  N  40  
MQP  CAM  CAB  DOUB  N  N  41  
MQP  NAS  CAR  SING  N  N  42  
MQP  NAS  CAO  DOUB  N  N  43  
MQP  CBK  CBP  DOUB  Y  N  44  
MQP  CBK  CBL  SING  Y  N  45  
MQP  CAR  CAQ  SING  N  N  46  
MQP  CBP  CBO  SING  Y  N  47  
MQP  CBL  CBM  DOUB  Y  N  48  
MQP  CAB  CAO  SING  N  N  49  
MQP  CAB  CBE  SING  N  N  50  
MQP  CAO  CAP  SING  N  N  51  
MQP  CBO  CBN  DOUB  Y  N  52  
MQP  CBM  CBN  SING  Y  N  53  
MQP  CAQ  CAP  DOUB  N  N  54  
MQP  CBE  CBJ  DOUB  Y  N  55  
MQP  CBE  CBF  SING  Y  N  56  
MQP  CBJ  CBI  SING  Y  N  57  
MQP  CBF  CBG  DOUB  Y  N  58  
MQP  CBI  CBH  DOUB  Y  N  59  
MQP  CBG  CBH  SING  Y  N  60  
MQP  CAZ  H1   SING  N  N  61  
MQP  CBA  H2   SING  N  N  62  
MQP  CBB  H3   SING  N  N  63  
MQP  CBC  H4   SING  N  N  64  
MQP  CBD  H5   SING  N  N  65  
MQP  CAK  H6   SING  N  N  66  
MQP  CAL  H7   SING  N  N  67  
MQP  CAG  H8   SING  N  N  68  
MQP  CAF  H9   SING  N  N  69  
MQP  CBR  H10  SING  N  N  70  
MQP  CBS  H11  SING  N  N  71  
MQP  CBT  H12  SING  N  N  72  
MQP  CBU  H13  SING  N  N  73  
MQP  CBV  H14  SING  N  N  74  
MQP  CAV  H15  SING  N  N  75  
MQP  CAU  H16  SING  N  N  76  
MQP  CBL  H17  SING  N  N  77  
MQP  CBM  H18  SING  N  N  78  
MQP  CBN  H19  SING  N  N  79  
MQP  CBO  H20  SING  N  N  80  
MQP  CBP  H21  SING  N  N  81  
MQP  CAQ  H22  SING  N  N  82  
MQP  CAP  H23  SING  N  N  83  
MQP  CBF  H24  SING  N  N  84  
MQP  CBG  H25  SING  N  N  85  
MQP  CBH  H26  SING  N  N  86  
MQP  CBI  H27  SING  N  N  87  
MQP  CBJ  H28  SING  N  N  88  
#   #
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
MQP  SMILES            ACDLabs               12.01  "c1c(cccc1)C3=C2N5C(C=C2)=C(C%11=N7C(=C(c9n6c(C(=C4N(=C3C=C4)[Fe]567)c8ccccc8)cc9)c%10ccccc%10)C=C%11)c%12ccccc%12"  
MQP  InChI             InChI                 1.03   "InChI=1S/C44H28N4.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;"  
MQP  InChIKey          InChI                 1.03   ZWYCMWUUWAFXIA-DAJBKUBHSA-N  
MQP  SMILES_CANONICAL  CACTVS                3.385  "[Fe]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5"  
MQP  SMILES            CACTVS                3.385  "[Fe]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5"  
MQP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1"  
MQP  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1"  
#
_pdbx_chem_comp_identifier.comp_id          MQP
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     MQP
_pdbx_chem_comp_synonyms.name        "Fe-5,10,15,20-Tetraphenylporphyrin"
_pdbx_chem_comp_synonyms.provenance  PDB
_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
MQP  "Create component"  2018-03-01  PDBJ  
MQP  "Modify synonyms"   2021-03-13  RCSB  
MQP  "Initial release"   2022-04-20  RCSB  
##
