data_WUF
# 
_chem_comp.id                                    WUF 
_chem_comp.name                                  "benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H39 Fe N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-19 
_chem_comp.pdbx_modified_date                    2023-03-31 
_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                        707.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WUF 
_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        8EUN 
_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 
WUF CHA C1  C  0 1 N N N -2.968  -6.047  11.742 -2.968  -6.047  11.742 CHA WUF 1  
WUF CHB C2  C  0 1 N N N -4.667  -2.926  14.910 -4.667  -2.926  14.910 CHB WUF 2  
WUF CHC C3  C  0 1 N N N -9.249  -3.337  13.409 -9.249  -3.337  13.409 CHC WUF 3  
WUF CHD C4  C  0 1 N N N -7.562  -7.423  11.300 -7.562  -7.423  11.300 CHD WUF 4  
WUF C1A C5  C  0 1 N N N -3.044  -5.260  12.839 -3.044  -5.260  12.839 C1A WUF 5  
WUF C2A C6  C  0 1 N N N -1.912  -4.725  13.557 -1.912  -4.725  13.557 C2A WUF 6  
WUF C3A C7  C  0 1 N N N -2.426  -3.778  14.322 -2.426  -3.778  14.322 C3A WUF 7  
WUF C4A C8  C  0 1 N N N -3.874  -3.793  14.175 -3.874  -3.793  14.175 C4A WUF 8  
WUF CMA C9  C  0 1 N N N -1.613  -2.779  15.166 -1.613  -2.779  15.166 CMA WUF 9  
WUF CAA C10 C  0 1 N N N -0.418  -4.901  13.174 -0.418  -4.901  13.174 CAA WUF 10 
WUF CBA C11 C  0 1 N N N 0.063   -3.852  12.171 0.063   -3.852  12.171 CBA WUF 11 
WUF CGA C12 C  0 1 N N N 1.501   -4.126  11.808 1.501   -4.126  11.808 CGA WUF 12 
WUF O1A O1  O  0 1 N N N 1.740   -4.706  10.718 1.740   -4.706  10.718 O1A WUF 13 
WUF O2A O2  O  0 1 N N N 2.394   -3.528  12.458 2.394   -3.528  12.458 O2A WUF 14 
WUF C1B C13 C  0 1 Y N N -6.018  -2.670  14.782 -6.018  -2.670  14.782 C1B WUF 15 
WUF C2B C14 C  0 1 Y N N -6.779  -1.645  15.458 -6.779  -1.645  15.458 C2B WUF 16 
WUF C3B C15 C  0 1 Y N N -8.065  -1.740  15.046 -8.065  -1.740  15.046 C3B WUF 17 
WUF C4B C16 C  0 1 Y N N -8.153  -2.846  14.102 -8.153  -2.846  14.102 C4B WUF 18 
WUF CMB C17 C  0 1 N N N -6.151  -0.643  16.456 -6.151  -0.643  16.456 CMB WUF 19 
WUF CAB C18 C  0 1 N N N -9.280  -0.870  15.474 -9.280  -0.870  15.474 CAB WUF 20 
WUF CBB C19 C  0 1 N N N -9.480  -0.410  16.717 -9.480  -0.410  16.717 CBB WUF 21 
WUF C1C C20 C  0 1 N N N -9.259  -4.561  12.746 -9.259  -4.561  12.746 C1C WUF 22 
WUF C2C C21 C  0 1 N N N -10.369 -5.342  12.229 -10.369 -5.342  12.229 C2C WUF 23 
WUF C3C C22 C  0 1 N N N -9.886  -6.447  11.643 -9.886  -6.447  11.643 C3C WUF 24 
WUF C4C C23 C  0 1 N N N -8.450  -6.454  11.765 -8.450  -6.454  11.765 C4C WUF 25 
WUF CMC C24 C  0 1 N N N -11.858 -4.973  12.310 -11.858 -4.973  12.310 CMC WUF 26 
WUF CAC C25 C  0 1 N N N -10.693 -7.570  10.977 -10.693 -7.570  10.977 CAC WUF 27 
WUF CBC C26 C  0 1 N N N -10.676 -8.746  11.604 -10.676 -8.746  11.604 CBC WUF 28 
WUF C1D C27 C  0 1 N N N -6.179  -7.285  11.213 -6.179  -7.285  11.213 C1D WUF 29 
WUF C2D C28 C  0 1 N N N -5.382  -8.205  10.412 -5.382  -8.205  10.412 C2D WUF 30 
WUF C3D C29 C  0 1 N N N -4.101  -7.905  10.570 -4.101  -7.905  10.570 C3D WUF 31 
WUF C4D C30 C  0 1 N N N -4.055  -6.828  11.527 -4.055  -6.828  11.527 C4D WUF 32 
WUF CMD C31 C  0 1 N N N -5.910  -9.490  9.739  -5.910  -9.490  9.739  CMD WUF 33 
WUF CAD C32 C  0 1 N N N -2.964  -8.228  9.570  -2.964  -8.228  9.570  CAD WUF 34 
WUF CBD C33 C  0 1 N N N -3.007  -7.296  8.365  -3.007  -7.296  8.365  CBD WUF 35 
WUF CGD C34 C  0 1 N N N -1.901  -7.651  7.404  -1.901  -7.651  7.404  CGD WUF 36 
WUF O1D O3  O  0 1 N N N -2.198  -8.314  6.374  -2.198  -8.314  6.374  O1D WUF 37 
WUF O2D O4  O  0 1 N N N -0.804  -7.042  7.522  -0.804  -7.042  7.522  O2D WUF 38 
WUF NA  N1  N  0 1 N N N -4.274  -4.980  13.487 -4.274  -4.980  13.487 NA  WUF 39 
WUF NB  N2  N  0 1 Y N N -6.893  -3.364  13.974 -6.893  -3.364  13.974 NB  WUF 40 
WUF NC  N3  N  0 1 N N N -8.136  -5.276  12.419 -8.136  -5.276  12.419 NC  WUF 41 
WUF ND  N4  N  0 1 N N S -5.322  -6.564  12.105 -5.322  -6.564  12.105 ND  WUF 42 
WUF FE  FE1 FE 0 0 N N N -6.233  -4.996  12.763 -6.233  -4.996  12.763 FE  WUF 43 
WUF C01 C35 C  0 1 N N N -6.828  -6.207  13.888 -6.828  -6.207  13.888 C01 WUF 44 
WUF C02 C36 C  0 1 Y N N -6.195  -6.670  15.192 -6.195  -6.670  15.192 C02 WUF 45 
WUF C03 C37 C  0 1 Y N N -5.097  -7.399  15.211 -5.097  -7.399  15.211 C03 WUF 46 
WUF C04 C38 C  0 1 Y N N -4.616  -7.812  16.421 -4.616  -7.812  16.421 C04 WUF 47 
WUF C05 C39 C  0 1 Y N N -5.273  -7.536  17.603 -5.273  -7.536  17.603 C05 WUF 48 
WUF C06 C40 C  0 1 Y N N -6.434  -6.818  17.589 -6.434  -6.818  17.589 C06 WUF 49 
WUF C07 C41 C  0 1 Y N N -6.896  -6.404  16.364 -6.896  -6.404  16.364 C07 WUF 50 
WUF H1  H1  H  0 1 N N N -2.108  -6.053  11.088 -2.108  -6.053  11.088 H1  WUF 51 
WUF H2  H2  H  0 1 N N N -4.159  -2.376  15.689 -4.160  -2.376  15.689 H2  WUF 52 
WUF H3  H3  H  0 1 N N N -10.146 -2.736  13.382 -10.146 -2.736  13.382 H3  WUF 53 
WUF H4  H4  H  0 1 N N N -7.984  -8.364  10.979 -7.984  -8.364  10.979 H4  WUF 54 
WUF H5  H5  H  0 1 N N N -2.299  -2.106  15.701 -2.299  -2.106  15.701 H5  WUF 55 
WUF H6  H6  H  0 1 N N N -0.998  -3.329  15.894 -0.998  -3.329  15.894 H6  WUF 56 
WUF H7  H7  H  0 1 N N N -0.960  -2.188  14.507 -0.960  -2.188  14.507 H7  WUF 57 
WUF H8  H8  H  0 1 N N N -0.284  -5.899  12.731 -0.284  -5.899  12.731 H8  WUF 58 
WUF H9  H9  H  0 1 N N N 0.191   -4.820  14.087 0.191   -4.820  14.087 H9  WUF 59 
WUF H10 H10 H  0 1 N N N -0.018  -2.851  12.620 -0.018  -2.851  12.620 H10 WUF 60 
WUF H11 H11 H  0 1 N N N -0.559  -3.898  11.265 -0.559  -3.898  11.265 H11 WUF 61 
WUF H12 H12 H  0 1 N N N 3.222   -3.597  11.997 3.222   -3.596  11.997 H12 WUF 62 
WUF H13 H13 H  0 1 N N N -5.806  0.249   15.913 -5.806  0.249   15.913 H13 WUF 63 
WUF H14 H14 H  0 1 N N N -6.903  -0.349  17.202 -6.904  -0.349  17.202 H14 WUF 64 
WUF H15 H15 H  0 1 N N N -5.297  -1.117  16.963 -5.297  -1.117  16.963 H15 WUF 65 
WUF H16 H16 H  0 1 N N N -10.011 -0.620  14.720 -10.012 -0.620  14.720 H16 WUF 66 
WUF H17 H17 H  0 1 N N N -10.351 0.190   16.937 -10.351 0.190   16.937 H17 WUF 67 
WUF H18 H18 H  0 1 N N N -8.771  -0.639  17.498 -8.771  -0.639  17.498 H18 WUF 68 
WUF H19 H19 H  0 1 N N N -11.971 -4.017  12.843 -11.971 -4.017  12.843 H19 WUF 69 
WUF H20 H20 H  0 1 N N N -12.267 -4.876  11.294 -12.267 -4.876  11.294 H20 WUF 70 
WUF H21 H21 H  0 1 N N N -12.402 -5.761  12.851 -12.402 -5.761  12.851 H21 WUF 71 
WUF H22 H22 H  0 1 N N N -11.240 -7.417  10.058 -11.240 -7.417  10.058 H22 WUF 72 
WUF H23 H23 H  0 1 N N N -11.221 -9.584  11.195 -11.221 -9.584  11.195 H23 WUF 73 
WUF H24 H24 H  0 1 N N N -10.117 -8.861  12.521 -10.117 -8.861  12.521 H24 WUF 74 
WUF H25 H25 H  0 1 N N N -7.010  -9.481  9.743  -7.010  -9.481  9.743  H25 WUF 75 
WUF H26 H26 H  0 1 N N N -5.547  -9.536  8.701  -5.547  -9.536  8.701  H26 WUF 76 
WUF H27 H27 H  0 1 N N N -5.549  -10.369 10.293 -5.549  -10.369 10.293 H27 WUF 77 
WUF H28 H28 H  0 1 N N N -3.075  -9.266  9.224  -3.075  -9.266  9.224  H28 WUF 78 
WUF H29 H29 H  0 1 N N N -1.996  -8.112  10.079 -1.995  -8.112  10.079 H29 WUF 79 
WUF H30 H30 H  0 1 N N N -2.878  -6.257  8.702  -2.878  -6.257  8.702  H30 WUF 80 
WUF H31 H31 H  0 1 N N N -3.978  -7.399  7.858  -3.978  -7.399  7.858  H31 WUF 81 
WUF H32 H32 H  0 1 N N N -0.283  -7.172  6.738  -0.283  -7.172  6.738  H32 WUF 82 
WUF H33 H33 H  0 1 N N N -7.828  -5.851  14.176 -7.828  -5.851  14.176 H33 WUF 83 
WUF H34 H34 H  0 1 N N N -6.924  -7.122  13.286 -6.924  -7.122  13.286 H34 WUF 84 
WUF H35 H35 H  0 1 N N N -4.591  -7.663  14.294 -4.591  -7.663  14.294 H35 WUF 85 
WUF H36 H36 H  0 1 N N N -3.693  -8.372  16.454 -3.693  -8.372  16.454 H36 WUF 86 
WUF H37 H37 H  0 1 N N N -4.868  -7.888  18.540 -4.868  -7.889  18.540 H37 WUF 87 
WUF H38 H38 H  0 1 N N N -6.965  -6.586  18.500 -6.965  -6.586  18.500 H38 WUF 88 
WUF H39 H39 H  0 1 N N N -7.826  -5.858  16.309 -7.826  -5.859  16.309 H39 WUF 89 
# 
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 
WUF O1D CGD DOUB N N 1  
WUF CGD O2D SING N N 2  
WUF CGD CBD SING N N 3  
WUF CBD CAD SING N N 4  
WUF CAD C3D SING N N 5  
WUF CMD C2D SING N N 6  
WUF C2D C3D DOUB N N 7  
WUF C2D C1D SING N N 8  
WUF C3D C4D SING N N 9  
WUF O1A CGA DOUB N N 10 
WUF CAC CBC DOUB N N 11 
WUF CAC C3C SING N N 12 
WUF C1D CHD DOUB N N 13 
WUF C1D ND  SING N N 14 
WUF CHD C4C SING N N 15 
WUF C4D CHA DOUB N N 16 
WUF C4D ND  SING N N 17 
WUF C3C C4C SING N N 18 
WUF C3C C2C DOUB N N 19 
WUF CHA C1A SING N N 20 
WUF C4C NC  DOUB N N 21 
WUF CGA CBA SING N N 22 
WUF CGA O2A SING N N 23 
WUF ND  FE  SING N N 24 
WUF CBA CAA SING N N 25 
WUF C2C CMC SING N N 26 
WUF C2C C1C SING N N 27 
WUF NC  C1C SING N N 28 
WUF NC  FE  SING N N 29 
WUF C1C CHC DOUB N N 30 
WUF FE  NA  SING N N 31 
WUF FE  C01 SING N N 32 
WUF FE  NB  SING N N 33 
WUF C1A NA  DOUB N N 34 
WUF C1A C2A SING N N 35 
WUF CAA C2A SING N N 36 
WUF CHC C4B SING N N 37 
WUF NA  C4A SING N N 38 
WUF C2A C3A DOUB N N 39 
WUF C01 C02 SING N N 40 
WUF NB  C4B SING Y N 41 
WUF NB  C1B SING Y N 42 
WUF C4B C3B DOUB Y N 43 
WUF C4A C3A SING N N 44 
WUF C4A CHB DOUB N N 45 
WUF C3A CMA SING N N 46 
WUF C1B CHB SING N N 47 
WUF C1B C2B DOUB Y N 48 
WUF C3B C2B SING Y N 49 
WUF C3B CAB SING N N 50 
WUF C02 C03 DOUB Y N 51 
WUF C02 C07 SING Y N 52 
WUF C03 C04 SING Y N 53 
WUF C2B CMB SING N N 54 
WUF CAB CBB DOUB N N 55 
WUF C07 C06 DOUB Y N 56 
WUF C04 C05 DOUB Y N 57 
WUF C06 C05 SING Y N 58 
WUF CHA H1  SING N N 59 
WUF CHB H2  SING N N 60 
WUF CHC H3  SING N N 61 
WUF CHD H4  SING N N 62 
WUF CMA H5  SING N N 63 
WUF CMA H6  SING N N 64 
WUF CMA H7  SING N N 65 
WUF CAA H8  SING N N 66 
WUF CAA H9  SING N N 67 
WUF CBA H10 SING N N 68 
WUF CBA H11 SING N N 69 
WUF O2A H12 SING N N 70 
WUF CMB H13 SING N N 71 
WUF CMB H14 SING N N 72 
WUF CMB H15 SING N N 73 
WUF CAB H16 SING N N 74 
WUF CBB H17 SING N N 75 
WUF CBB H18 SING N N 76 
WUF CMC H19 SING N N 77 
WUF CMC H20 SING N N 78 
WUF CMC H21 SING N N 79 
WUF CAC H22 SING N N 80 
WUF CBC H23 SING N N 81 
WUF CBC H24 SING N N 82 
WUF CMD H25 SING N N 83 
WUF CMD H26 SING N N 84 
WUF CMD H27 SING N N 85 
WUF CAD H28 SING N N 86 
WUF CAD H29 SING N N 87 
WUF CBD H30 SING N N 88 
WUF CBD H31 SING N N 89 
WUF O2D H32 SING N N 90 
WUF C01 H33 SING N N 91 
WUF C01 H34 SING N N 92 
WUF C03 H35 SING N N 93 
WUF C04 H36 SING N N 94 
WUF C05 H37 SING N N 95 
WUF C06 H38 SING N N 96 
WUF C07 H39 SING N N 97 
# 
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 
WUF SMILES           ACDLabs              12.01 "O=C(O)CCC1=C(C)C2=CC=3C(C=C)=C(C)C4=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(=O)O)C=8C=C1N2[Fe](Cc1ccccc1)(n65)(N4=3)N7=8"                                                                                                                                                                                                             
WUF InChI            InChI                1.06  "InChI=1S/C34H34N4O4.C7H7.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;1-7-5-3-2-4-6-7;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2-6H,1H2;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;" 
WUF InChIKey         InChI                1.06  APVPSSILXIDIAB-HXFTUNQESA-L                                                                                                                                                                                                                                                                                                  
WUF SMILES_CANONICAL CACTVS               3.385 "CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc5)[N@]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C"                                                                                                                                                                                                                    
WUF SMILES           CACTVS               3.385 "CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc5)[N]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C"                                                                                                                                                                                                                     
WUF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)Cc9ccccc9)C=C)C"                                                                                                                                                                                                             
WUF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)Cc9ccccc9)C=C)C"                                                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           WUF 
_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        "benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WUF "Create component" 2022-10-19 RCSB 
WUF "Initial release"  2023-04-05 RCSB 
# 
