data_WXP
#

_chem_comp.id                                   WXP
_chem_comp.name                                 "5,10,15-Triphenylporphyrin cpntaining FE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C38 H24 Fe N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-05-19
_chem_comp.pdbx_modified_date                   2017-12-01
_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                       592.469
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WXP
_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       5XIC
_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
WXP  CBL  C1   C   0  1  Y  N  N  29.699   3.083   5.117  ?  ?  ?  CBL  WXP   1  
WXP  CBM  C2   C   0  1  Y  N  N  30.880   2.991   4.396  ?  ?  ?  CBM  WXP   2  
WXP  CBN  C3   C   0  1  Y  N  N  32.093   2.961   5.048  ?  ?  ?  CBN  WXP   3  
WXP  CBO  C4   C   0  1  Y  N  N  32.108   3.010   6.424  ?  ?  ?  CBO  WXP   4  
WXP  CBP  C5   C   0  1  Y  N  N  30.925   3.089   7.147  ?  ?  ?  CBP  WXP   5  
WXP  CBK  C6   C   0  1  Y  N  N  29.684   3.128   6.517  ?  ?  ?  CBK  WXP   6  
WXP  CAC  C7   C   0  1  N  N  N  28.450   3.195   7.223  ?  ?  ?  CAC  WXP   7  
WXP  CAT  C8   C   0  1  N  N  N  28.244   4.218   8.172  ?  ?  ?  CAT  WXP   8  
WXP  CAU  C9   C   0  1  N  N  N  29.067   5.163   8.664  ?  ?  ?  CAU  WXP   9  
WXP  CAV  C10  C   0  1  N  N  N  28.458   5.946   9.540  ?  ?  ?  CAV  WXP  10  
WXP  CAW  C11  C   0  1  N  N  N  27.178   5.586   9.659  ?  ?  ?  CAW  WXP  11  
WXP  NAX  N1   N   0  1  N  N  N  27.098   4.528   8.821  ?  ?  ?  NAX  WXP  12  
WXP  CAR  C12  C   0  1  N  N  N  27.517   2.190   6.874  ?  ?  ?  CAR  WXP  13  
WXP  NAS  N2   N   0  1  N  N  N  26.262   1.985   7.341  ?  ?  ?  NAS  WXP  14  
WXP  CAQ  C13  C   0  1  N  N  N  27.598   1.171   5.984  ?  ?  ?  CAQ  WXP  15  
WXP  CAP  C14  C   0  1  N  N  N  26.502   0.439   5.947  ?  ?  ?  CAP  WXP  16  
WXP  CAO  C15  C   0  1  N  N  N  25.606   0.919   6.800  ?  ?  ?  CAO  WXP  17  
WXP  CAB  C16  C   0  1  N  N  N  24.331   0.440   7.056  ?  ?  ?  CAB  WXP  18  
WXP  CAZ  C17  C   0  1  Y  N  N  23.909  -0.706   6.326  ?  ?  ?  CAZ  WXP  19  
WXP  CBA  C18  C   0  1  Y  N  N  23.772  -1.940   6.969  ?  ?  ?  CBA  WXP  20  
WXP  CBB  C19  C   0  1  Y  N  N  23.364  -3.100   6.315  ?  ?  ?  CBB  WXP  21  
WXP  CBC  C20  C   0  1  Y  N  N  23.077  -3.060   4.961  ?  ?  ?  CBC  WXP  22  
WXP  CBD  C21  C   0  1  Y  N  N  23.195  -1.846   4.305  ?  ?  ?  CBD  WXP  23  
WXP  CBE  C22  C   0  1  Y  N  N  23.591  -0.674   4.969  ?  ?  ?  CBE  WXP  24  
WXP  CAM  C23  C   0  1  Y  N  N  23.393   0.923   7.932  ?  ?  ?  CAM  WXP  25  
WXP  NAN  N3   N   0  1  Y  N  N  23.506   2.039   8.650  ?  ?  ?  NAN  WXP  26  
WXP  CAL  C24  C   0  1  Y  N  N  22.181   0.454   8.274  ?  ?  ?  CAL  WXP  27  
WXP  CAK  C25  C   0  1  Y  N  N  21.621   1.271   9.161  ?  ?  ?  CAK  WXP  28  
WXP  CAJ  C26  C   0  1  Y  N  N  22.447   2.284   9.405  ?  ?  ?  CAJ  WXP  29  
WXP  CAA  C27  C   0  1  N  N  N  22.279   3.356  10.218  ?  ?  ?  CAA  WXP  30  
WXP  CAH  C28  C   0  1  N  N  N  23.067   4.418  10.523  ?  ?  ?  CAH  WXP  31  
WXP  NAI  N4   N   0  1  N  N  N  24.314   4.626  10.109  ?  ?  ?  NAI  WXP  32  
WXP  CAG  C29  C   0  1  N  N  N  22.783   5.470  11.279  ?  ?  ?  CAG  WXP  33  
WXP  CAF  C30  C   0  1  N  N  N  23.848   6.268  11.322  ?  ?  ?  CAF  WXP  34  
WXP  CAE  C31  C   0  1  N  N  N  24.858   5.745  10.602  ?  ?  ?  CAE  WXP  35  
WXP  CAD  C32  C   0  1  N  N  N  26.153   6.185  10.384  ?  ?  ?  CAD  WXP  36  
WXP  CAY  C33  C   0  1  Y  N  N  26.459   7.417  11.031  ?  ?  ?  CAY  WXP  37  
WXP  CBF  C34  C   0  1  Y  N  N  26.461   7.515  12.434  ?  ?  ?  CBF  WXP  38  
WXP  CBG  C35  C   0  1  Y  N  N  26.741   8.725  13.082  ?  ?  ?  CBG  WXP  39  
WXP  CBH  C36  C   0  1  Y  N  N  27.026   9.861  12.333  ?  ?  ?  CBH  WXP  40  
WXP  CBI  C37  C   0  1  Y  N  N  27.029   9.783  10.941  ?  ?  ?  CBI  WXP  41  
WXP  CBJ  C38  C   0  1  Y  N  N  26.736   8.579  10.299  ?  ?  ?  CBJ  WXP  42  
WXP  FE   FE1  FE  0  0  N  N  N  25.321   3.319   8.736  ?  ?  ?  FE   WXP  43  
WXP  H1   H1   H   0  1  N  N  N  28.761   3.121   4.582  ?  ?  ?  H1   WXP  44  
WXP  H2   H2   H   0  1  N  N  N  30.849   2.943   3.318  ?  ?  ?  H2   WXP  45  
WXP  H3   H3   H   0  1  N  N  N  33.016   2.900   4.490  ?  ?  ?  H3   WXP  46  
WXP  H4   H4   H   0  1  N  N  N  33.052   2.987   6.948  ?  ?  ?  H4   WXP  47  
WXP  H5   H5   H   0  1  N  N  N  30.969   3.121   8.226  ?  ?  ?  H5   WXP  48  
WXP  H6   H6   H   0  1  N  N  N  30.103   5.270   8.377  ?  ?  ?  H6   WXP  49  
WXP  H7   H7   H   0  1  N  N  N  28.927   6.756  10.079  ?  ?  ?  H7   WXP  50  
WXP  H8   H8   H   0  1  N  N  N  28.466   0.979   5.371  ?  ?  ?  H8   WXP  51  
WXP  H9   H9   H   0  1  N  N  N  26.355  -0.424   5.315  ?  ?  ?  H9   WXP  52  
WXP  H10  H10  H   0  1  N  N  N  23.993  -1.996   8.025  ?  ?  ?  H10  WXP  53  
WXP  H11  H11  H   0  1  N  N  N  23.272  -4.027   6.862  ?  ?  ?  H11  WXP  54  
WXP  H12  H12  H   0  1  N  N  N  22.770  -3.950   4.432  ?  ?  ?  H12  WXP  55  
WXP  H13  H13  H   0  1  N  N  N  22.975  -1.799   3.249  ?  ?  ?  H13  WXP  56  
WXP  H14  H14  H   0  1  N  N  N  23.650   0.257   4.426  ?  ?  ?  H14  WXP  57  
WXP  H17  H17  H   0  1  N  N  N  21.326   3.367  10.725  ?  ?  ?  H17  WXP  58  
WXP  H18  H18  H   0  1  N  N  N  21.842   5.650  11.778  ?  ?  ?  H18  WXP  59  
WXP  H19  H19  H   0  1  N  N  N  23.895   7.204  11.859  ?  ?  ?  H19  WXP  60  
WXP  H20  H20  H   0  1  N  N  N  26.242   6.638  13.025  ?  ?  ?  H20  WXP  61  
WXP  H21  H21  H   0  1  N  N  N  26.735   8.775  14.161  ?  ?  ?  H21  WXP  62  
WXP  H22  H22  H   0  1  N  N  N  27.243  10.797  12.826  ?  ?  ?  H22  WXP  63  
WXP  H23  H23  H   0  1  N  N  N  27.260  10.661  10.355  ?  ?  ?  H23  WXP  64  
WXP  H24  H24  H   0  1  N  N  N  26.723   8.542   9.220  ?  ?  ?  H24  WXP  65  
WXP  H15  H15  H   0  1  N  N  N  21.731  -0.448   7.888  ?  ?  ?  H15  WXP  66  
WXP  H16  H16  H   0  1  N  N  N  20.649   1.134   9.612  ?  ?  ?  H16  WXP  67  
#   #
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
WXP  CBD  CBC  DOUB  Y  N   1  
WXP  CBD  CBE  SING  Y  N   2  
WXP  CBM  CBN  DOUB  Y  N   3  
WXP  CBM  CBL  SING  Y  N   4  
WXP  CBC  CBB  SING  Y  N   5  
WXP  CBE  CAZ  DOUB  Y  N   6  
WXP  CBN  CBO  SING  Y  N   7  
WXP  CBL  CBK  DOUB  Y  N   8  
WXP  CAP  CAQ  DOUB  N  N   9  
WXP  CAP  CAO  SING  N  N  10  
WXP  CAQ  CAR  SING  N  N  11  
WXP  CBB  CBA  DOUB  Y  N  12  
WXP  CAZ  CBA  SING  Y  N  13  
WXP  CAZ  CAB  SING  N  N  14  
WXP  CBO  CBP  DOUB  Y  N  15  
WXP  CBK  CBP  SING  Y  N  16  
WXP  CBK  CAC  SING  N  N  17  
WXP  CAO  CAB  DOUB  N  N  18  
WXP  CAO  NAS  SING  N  N  19  
WXP  CAR  CAC  SING  N  N  20  
WXP  CAR  NAS  DOUB  N  N  21  
WXP  CAB  CAM  SING  N  N  22  
WXP  CAC  CAT  DOUB  N  N  23  
WXP  NAS  FE   SING  N  N  24  
WXP  CAM  CAL  DOUB  Y  N  25  
WXP  CAM  NAN  SING  Y  N  26  
WXP  CAT  CAU  SING  N  N  27  
WXP  CAT  NAX  SING  N  N  28  
WXP  CAL  CAK  SING  Y  N  29  
WXP  NAN  FE   SING  N  N  30  
WXP  NAN  CAJ  SING  Y  N  31  
WXP  CAU  CAV  DOUB  N  N  32  
WXP  FE   NAX  SING  N  N  33  
WXP  FE   NAI  SING  N  N  34  
WXP  NAX  CAW  SING  N  N  35  
WXP  CAK  CAJ  DOUB  Y  N  36  
WXP  CAJ  CAA  SING  N  N  37  
WXP  CAV  CAW  SING  N  N  38  
WXP  CAW  CAD  DOUB  N  N  39  
WXP  NAI  CAH  SING  N  N  40  
WXP  NAI  CAE  DOUB  N  N  41  
WXP  CAA  CAH  DOUB  N  N  42  
WXP  CBJ  CBI  DOUB  Y  N  43  
WXP  CBJ  CAY  SING  Y  N  44  
WXP  CAD  CAE  SING  N  N  45  
WXP  CAD  CAY  SING  N  N  46  
WXP  CAH  CAG  SING  N  N  47  
WXP  CAE  CAF  SING  N  N  48  
WXP  CBI  CBH  SING  Y  N  49  
WXP  CAY  CBF  DOUB  Y  N  50  
WXP  CAG  CAF  DOUB  N  N  51  
WXP  CBH  CBG  DOUB  Y  N  52  
WXP  CBF  CBG  SING  Y  N  53  
WXP  CBL  H1   SING  N  N  54  
WXP  CBM  H2   SING  N  N  55  
WXP  CBN  H3   SING  N  N  56  
WXP  CBO  H4   SING  N  N  57  
WXP  CBP  H5   SING  N  N  58  
WXP  CAU  H6   SING  N  N  59  
WXP  CAV  H7   SING  N  N  60  
WXP  CAQ  H8   SING  N  N  61  
WXP  CAP  H9   SING  N  N  62  
WXP  CBA  H10  SING  N  N  63  
WXP  CBB  H11  SING  N  N  64  
WXP  CBC  H12  SING  N  N  65  
WXP  CBD  H13  SING  N  N  66  
WXP  CBE  H14  SING  N  N  67  
WXP  CAA  H17  SING  N  N  68  
WXP  CAG  H18  SING  N  N  69  
WXP  CAF  H19  SING  N  N  70  
WXP  CBF  H20  SING  N  N  71  
WXP  CBG  H21  SING  N  N  72  
WXP  CBH  H22  SING  N  N  73  
WXP  CBI  H23  SING  N  N  74  
WXP  CBJ  H24  SING  N  N  75  
WXP  CAL  H15  SING  N  N  76  
WXP  CAK  H16  SING  N  N  77  
#   #
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
WXP  InChI             InChI                 1.03   "InChI=1S/C38H24N4.Fe/c1-4-10-25(11-5-1)36-30-18-16-28(39-30)24-29-17-19-31(40-29)37(26-12-6-2-7-13-26)33-21-23-35(42-33)38(27-14-8-3-9-15-27)34-22-20-32(36)41-34;/h1-24H;/q-2;+2/b28-24-,29-24-,36-30-,36-32-,37-31-,37-33-,38-34-,38-35-;"  
WXP  InChIKey          InChI                 1.03   RLGQLJRFCYPMST-ZBSPJBKZSA-N  
WXP  SMILES_CANONICAL  CACTVS                3.385  "[Fe]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N@]15)c8ccccc8)c9ccccc9"  
WXP  SMILES            CACTVS                3.385  "[Fe]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8)c9ccccc9"  
WXP  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"  
WXP  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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WXP  "Create component"  2017-05-19  PDBJ  
WXP  "Initial release"   2017-12-06  RCSB  
##
