data_WUP
#

_chem_comp.id                                   WUP
_chem_comp.name                                 "5,15-Diphenylporphyrin containing FE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H20 Fe N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-05-17
_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                       516.373
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WUP
_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       5XIB
_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
WUP  C32  C1   C   0  1  Y  N  N  71.148  -52.894  -10.357  ?  ?  ?  C32  WUP   1  
WUP  C31  C2   C   0  1  Y  N  N  72.365  -52.233  -10.475  ?  ?  ?  C31  WUP   2  
WUP  C30  C3   C   0  1  Y  N  N  72.942  -51.593   -9.382  ?  ?  ?  C30  WUP   3  
WUP  C29  C4   C   0  1  Y  N  N  72.294  -51.606   -8.155  ?  ?  ?  C29  WUP   4  
WUP  C28  C5   C   0  1  Y  N  N  71.078  -52.274   -8.029  ?  ?  ?  C28  WUP   5  
WUP  C21  C6   C   0  1  Y  N  N  70.498  -52.910   -9.127  ?  ?  ?  C21  WUP   6  
WUP  C18  C7   C   0  1  N  N  N  69.183  -53.606   -8.923  ?  ?  ?  C18  WUP   7  
WUP  C8   C8   C   0  1  Y  N  N  67.986  -52.820   -8.566  ?  ?  ?  C8   WUP   8  
WUP  C7   C9   C   0  1  Y  N  N  67.964  -51.430   -8.443  ?  ?  ?  C7   WUP   9  
WUP  C6   C10  C   0  1  Y  N  N  66.688  -51.067   -8.125  ?  ?  ?  C6   WUP  10  
WUP  N2   N1   N   0  1  Y  N  N  66.743  -53.320   -8.337  ?  ?  ?  N2   WUP  11  
WUP  C5   C11  C   0  1  Y  N  N  66.021  -52.252   -8.014  ?  ?  ?  C5   WUP  12  
WUP  C19  C12  C   0  1  N  N  N  64.577  -52.240   -7.749  ?  ?  ?  C19  WUP  13  
WUP  C4   C13  C   0  1  N  N  N  63.727  -53.438   -7.800  ?  ?  ?  C4   WUP  14  
WUP  N1   N2   N   0  1  N  N  N  64.151  -54.677   -8.026  ?  ?  ?  N1   WUP  15  
WUP  C3   C14  C   0  1  N  N  N  62.379  -53.327   -7.601  ?  ?  ?  C3   WUP  16  
WUP  C2   C15  C   0  1  N  N  N  61.925  -54.606   -7.720  ?  ?  ?  C2   WUP  17  
WUP  C12  C16  C   0  1  N  N  N  69.122  -55.083   -9.012  ?  ?  ?  C12  WUP  18  
WUP  C11  C17  C   0  1  N  N  N  70.236  -55.895   -9.215  ?  ?  ?  C11  WUP  19  
WUP  C10  C18  C   0  1  N  N  N  69.818  -57.197   -9.214  ?  ?  ?  C10  WUP  20  
WUP  N3   N3   N   0  1  N  N  N  68.010  -55.852   -8.878  ?  ?  ?  N3   WUP  21  
WUP  C9   C19  C   0  1  N  N  N  68.471  -57.104   -8.997  ?  ?  ?  C9   WUP  22  
WUP  C17  C20  C   0  1  N  N  N  67.649  -58.328   -8.959  ?  ?  ?  C17  WUP  23  
WUP  C16  C21  C   0  1  N  N  N  66.188  -58.302   -8.751  ?  ?  ?  C16  WUP  24  
WUP  C15  C22  C   0  1  N  N  N  65.496  -59.480   -8.687  ?  ?  ?  C15  WUP  25  
WUP  C14  C23  C   0  1  N  N  N  64.204  -59.075   -8.487  ?  ?  ?  C14  WUP  26  
WUP  N4   N4   N   0  1  N  N  N  65.433  -57.197   -8.596  ?  ?  ?  N4   WUP  27  
WUP  C13  C24  C   0  1  N  N  N  64.170  -57.675   -8.445  ?  ?  ?  C13  WUP  28  
WUP  C20  C25  C   0  1  N  N  N  62.948  -56.883   -8.195  ?  ?  ?  C20  WUP  29  
WUP  C1   C26  C   0  1  N  N  N  63.022  -55.423   -7.982  ?  ?  ?  C1   WUP  30  
WUP  C22  C27  C   0  1  Y  N  N  61.624  -57.584   -8.120  ?  ?  ?  C22  WUP  31  
WUP  C27  C28  C   0  1  Y  N  N  60.822  -57.531   -6.995  ?  ?  ?  C27  WUP  32  
WUP  C26  C29  C   0  1  Y  N  N  59.598  -58.189   -6.978  ?  ?  ?  C26  WUP  33  
WUP  C25  C30  C   0  1  Y  N  N  59.187  -58.916   -8.083  ?  ?  ?  C25  WUP  34  
WUP  C24  C31  C   0  1  Y  N  N  59.977  -58.969   -9.217  ?  ?  ?  C24  WUP  35  
WUP  C23  C32  C   0  1  Y  N  N  61.187  -58.289   -9.242  ?  ?  ?  C23  WUP  36  
WUP  FE   FE1  FE  0  0  N  N  N  66.108  -55.269   -8.495  ?  ?  ?  FE   WUP  37  
WUP  H1   H1   H   0  1  N  N  N  70.711  -53.390  -11.211  ?  ?  ?  H1   WUP  38  
WUP  H2   H2   H   0  1  N  N  N  72.871  -52.216  -11.429  ?  ?  ?  H2   WUP  39  
WUP  H3   H3   H   0  1  N  N  N  73.891  -51.088   -9.488  ?  ?  ?  H3   WUP  40  
WUP  H4   H4   H   0  1  N  N  N  72.729  -51.102   -7.304  ?  ?  ?  H4   WUP  41  
WUP  H5   H5   H   0  1  N  N  N  70.579  -52.300   -7.071  ?  ?  ?  H5   WUP  42  
WUP  H6   H6   H   0  1  N  N  N  68.804  -50.764   -8.575  ?  ?  ?  H6   WUP  43  
WUP  H7   H7   H   0  1  N  N  N  66.296  -50.070   -7.992  ?  ?  ?  H7   WUP  44  
WUP  H8   H8   H   0  1  N  N  N  64.113  -51.297   -7.502  ?  ?  ?  H8   WUP  45  
WUP  H9   H9   H   0  1  N  N  N  61.807  -52.434   -7.397  ?  ?  ?  H9   WUP  46  
WUP  H10  H10  H   0  1  N  N  N  60.898  -54.929   -7.628  ?  ?  ?  H10  WUP  47  
WUP  H11  H11  H   0  1  N  N  N  71.252  -55.555   -9.350  ?  ?  ?  H11  WUP  48  
WUP  H12  H12  H   0  1  N  N  N  70.412  -58.089   -9.352  ?  ?  ?  H12  WUP  49  
WUP  H13  H13  H   0  1  N  N  N  68.136  -59.283   -9.089  ?  ?  ?  H13  WUP  50  
WUP  H14  H14  H   0  1  N  N  N  65.877  -60.487   -8.773  ?  ?  ?  H14  WUP  51  
WUP  H15  H15  H   0  1  N  N  N  63.350  -59.728   -8.379  ?  ?  ?  H15  WUP  52  
WUP  H16  H16  H   0  1  N  N  N  61.148  -56.977   -6.127  ?  ?  ?  H16  WUP  53  
WUP  H17  H17  H   0  1  N  N  N  58.967  -58.133   -6.103  ?  ?  ?  H17  WUP  54  
WUP  H18  H18  H   0  1  N  N  N  58.245  -59.444   -8.059  ?  ?  ?  H18  WUP  55  
WUP  H19  H19  H   0  1  N  N  N  59.655  -59.536  -10.078  ?  ?  ?  H19  WUP  56  
WUP  H20  H20  H   0  1  N  N  N  61.794  -58.306  -10.135  ?  ?  ?  H20  WUP  57  
#   #
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
WUP  C31  C32  DOUB  Y  N   1  
WUP  C31  C30  SING  Y  N   2  
WUP  C32  C21  SING  Y  N   3  
WUP  C30  C29  DOUB  Y  N   4  
WUP  C23  C24  DOUB  Y  N   5  
WUP  C23  C22  SING  Y  N   6  
WUP  C24  C25  SING  Y  N   7  
WUP  C11  C10  DOUB  N  N   8  
WUP  C11  C12  SING  N  N   9  
WUP  C10  C9   SING  N  N  10  
WUP  C21  C18  SING  N  N  11  
WUP  C21  C28  DOUB  Y  N  12  
WUP  C12  C18  DOUB  N  N  13  
WUP  C12  N3   SING  N  N  14  
WUP  C9   C17  SING  N  N  15  
WUP  C9   N3   DOUB  N  N  16  
WUP  C17  C16  DOUB  N  N  17  
WUP  C18  C8   SING  N  N  18  
WUP  N3   FE   SING  N  N  19  
WUP  C16  C15  SING  N  N  20  
WUP  C16  N4   SING  N  N  21  
WUP  C15  C14  DOUB  N  N  22  
WUP  N4   FE   SING  N  N  23  
WUP  N4   C13  SING  N  N  24  
WUP  C8   C7   DOUB  Y  N  25  
WUP  C8   N2   SING  Y  N  26  
WUP  FE   N2   SING  N  N  27  
WUP  FE   N1   SING  N  N  28  
WUP  C14  C13  SING  N  N  29  
WUP  C13  C20  DOUB  N  N  30  
WUP  C7   C6   SING  Y  N  31  
WUP  N2   C5   SING  Y  N  32  
WUP  C20  C22  SING  N  N  33  
WUP  C20  C1   SING  N  N  34  
WUP  C29  C28  SING  Y  N  35  
WUP  C6   C5   DOUB  Y  N  36  
WUP  C22  C27  DOUB  Y  N  37  
WUP  C25  C26  DOUB  Y  N  38  
WUP  N1   C1   DOUB  N  N  39  
WUP  N1   C4   SING  N  N  40  
WUP  C5   C19  SING  N  N  41  
WUP  C1   C2   SING  N  N  42  
WUP  C4   C19  DOUB  N  N  43  
WUP  C4   C3   SING  N  N  44  
WUP  C2   C3   DOUB  N  N  45  
WUP  C27  C26  SING  Y  N  46  
WUP  C32  H1   SING  N  N  47  
WUP  C31  H2   SING  N  N  48  
WUP  C30  H3   SING  N  N  49  
WUP  C29  H4   SING  N  N  50  
WUP  C28  H5   SING  N  N  51  
WUP  C7   H6   SING  N  N  52  
WUP  C6   H7   SING  N  N  53  
WUP  C19  H8   SING  N  N  54  
WUP  C3   H9   SING  N  N  55  
WUP  C2   H10  SING  N  N  56  
WUP  C11  H11  SING  N  N  57  
WUP  C10  H12  SING  N  N  58  
WUP  C17  H13  SING  N  N  59  
WUP  C15  H14  SING  N  N  60  
WUP  C14  H15  SING  N  N  61  
WUP  C27  H16  SING  N  N  62  
WUP  C26  H17  SING  N  N  63  
WUP  C25  H18  SING  N  N  64  
WUP  C24  H19  SING  N  N  65  
WUP  C23  H20  SING  N  N  66  
#   #
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
WUP  InChI             InChI                 1.03   "InChI=1S/C32H20N4.Fe/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24;/h1-20H;/q-2;+2/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-;"  
WUP  InChIKey          InChI                 1.03   XDBKRUAANNGFRW-RIEOGESVSA-N  
WUP  SMILES_CANONICAL  CACTVS                3.385  "[Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N@@]15)c8ccccc8"  
WUP  SMILES            CACTVS                3.385  "[Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8"  
WUP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1"  
WUP  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=C8[N]5=C(C=C8)C(=C9N6C(=C4)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
WUP  "Create component"  2017-05-17  PDBJ  
WUP  "Initial release"   2017-12-06  RCSB  
##
