data_SFP
# 
_chem_comp.id                                    SFP 
_chem_comp.name                                  5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H34 N4 O12 S4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -4 
_chem_comp.pdbx_initial_date                     2001-09-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        939.020 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SFP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PXD 
_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 
SFP C1  C1  C 0  1 Y N N 36.106 28.560 26.092 1.699   -0.586 -1.329  C1  SFP 1  
SFP C2  C2  C 0  1 Y N N 36.071 27.925 24.918 0.474   -0.736 -0.635  C2  SFP 2  
SFP C2A C2A C 0  1 Y N N 36.842 28.658 23.987 0.000   -2.008 -0.890  C2A SFP 3  
SFP N2B N2B N 0  1 Y N N 37.357 29.773 24.641 0.910   -2.624 -1.718  N2B SFP 4  
SFP C2C C2C C 0  1 Y N N 36.898 29.733 25.938 1.953   -1.769 -1.995  C2C SFP 5  
SFP CA  CA  C 0  1 Y N N 37.063 28.350 22.630 -1.124  -2.742 -0.404  CA  SFP 6  
SFP C4C C4C C 0  1 Y N N 37.865 29.084 21.712 -1.983  -3.315 -1.277  C4C SFP 7  
SFP C3  C3  C 0  1 N N N 38.085 28.771 20.333 -3.158  -4.095 -0.956  C3  SFP 8  
SFP C4  C4  C 0  1 N N N 38.907 29.689 19.803 -3.791  -4.477 -2.063  C4  SFP 9  
SFP C4A C4A C 0  1 Y N N 39.247 30.638 20.814 -2.938  -3.889 -3.108  C4A SFP 10 
SFP N4B N4B N 0  1 Y N N 38.587 30.247 22.004 -1.905  -3.236 -2.656  N4B SFP 11 
SFP CB  CB  C 0  1 Y N N 40.097 31.793 20.665 -3.336  -4.064 -4.538  CB  SFP 12 
SFP C6C C6C C 0  1 Y N N 40.391 32.748 21.685 -2.398  -3.960 -5.503  C6C SFP 13 
SFP C5  C5  C 0  1 Y N N 41.220 33.906 21.562 -2.643  -4.072 -6.940  C5  SFP 14 
SFP C6  C6  C 0  1 Y N N 41.210 34.575 22.737 -1.481  -3.932 -7.597  C6  SFP 15 
SFP C6A C6A C 0  1 Y N N 40.384 33.862 23.631 -0.406  -3.719 -6.629  C6A SFP 16 
SFP N6B N6B N 0  1 Y N N 39.898 32.728 22.973 -1.040  -3.741 -5.405  N6B SFP 17 
SFP CC  CC  C 0  1 Y N N 40.077 34.216 24.957 0.898   -3.551 -6.934  CC  SFP 18 
SFP C8C C8C C 0  1 Y N N 39.257 33.477 25.840 1.881   -3.303 -5.834  C8C SFP 19 
SFP C7  C7  C 0  1 N N N 38.945 33.826 27.175 3.299   -3.612 -6.075  C7  SFP 20 
SFP C8  C8  C 0  1 N N N 38.179 32.891 27.693 3.852   -3.239 -4.922  C8  SFP 21 
SFP C8A C8A C 0  1 Y N N 37.948 31.886 26.714 2.851   -2.725 -4.013  C8A SFP 22 
SFP N8B N8B N 0  1 Y N N 38.621 32.266 25.549 1.630   -2.808 -4.655  N8B SFP 23 
SFP CD  CD  C 0  1 Y N N 37.162 30.701 26.902 3.059   -2.230 -2.772  CD  SFP 24 
SFP C9  C9  C 0  1 Y N N 41.583 38.067 26.384 2.244   -3.661 -10.976 C9  SFP 25 
SFP C10 C10 C 0  1 Y N N 40.434 38.020 25.554 1.848   -2.452 -10.405 C10 SFP 26 
SFP C11 C11 C 0  1 Y N N 39.974 36.778 25.117 1.408   -2.416 -9.082  C11 SFP 27 
SFP C12 C12 C 0  1 Y N N 40.678 35.542 25.515 1.364   -3.590 -8.336  C12 SFP 28 
SFP C13 C13 C 0  1 Y N N 41.842 35.608 26.359 1.758   -4.799 -8.901  C13 SFP 29 
SFP C14 C14 C 0  1 Y N N 42.293 36.883 26.793 2.199   -4.835 -10.224 C14 SFP 30 
SFP C15 C15 C 0  1 Y N N 41.857 31.286 18.761 -5.208  -5.640 -4.964  C15 SFP 31 
SFP C16 C16 C 0  1 Y N N 42.391 31.614 17.504 -6.543  -5.889 -5.282  C16 SFP 32 
SFP C17 C17 C 0  1 Y N N 41.844 32.701 16.750 -7.415  -4.825 -5.512  C17 SFP 33 
SFP C18 C18 C 0  1 Y N N 40.750 33.482 17.225 -6.953  -3.512 -5.424  C18 SFP 34 
SFP C19 C19 C 0  1 Y N N 40.200 33.176 18.469 -5.618  -3.263 -5.106  C19 SFP 35 
SFP C20 C20 C 0  1 Y N N 40.747 32.064 19.271 -4.751  -4.328 -4.877  C20 SFP 36 
SFP C21 C21 C 0  1 Y N N 35.718 30.195 30.983 7.028   -1.974 -1.239  C21 SFP 37 
SFP C22 C22 C 0  1 Y N N 34.775 30.699 30.020 6.261   -3.115 -1.003  C22 SFP 38 
SFP C23 C23 C 0  1 Y N N 35.187 30.871 28.670 4.962   -3.199 -1.505  C23 SFP 39 
SFP C24 C24 C 0  1 Y N N 36.567 30.521 28.325 4.439   -2.140 -2.238  C24 SFP 40 
SFP C25 C25 C 0  1 Y N N 37.479 30.005 29.344 5.196   -1.000 -2.478  C25 SFP 41 
SFP C26 C26 C 0  1 Y N N 37.050 29.852 30.631 6.495   -0.916 -1.976  C26 SFP 42 
SFP C27 C27 C 0  1 Y N N 37.086 25.863 21.815 -2.161  -1.903 1.691   C27 SFP 43 
SFP C28 C28 C 0  1 Y N N 36.347 27.094 22.067 -1.374  -2.855 1.053   C28 SFP 44 
SFP C29 C29 C 0  1 Y N N 34.919 27.177 21.767 -0.819  -3.911 1.766   C29 SFP 45 
SFP C30 C30 C 0  1 Y N N 34.261 26.051 21.226 -1.054  -4.018 3.136   C30 SFP 46 
SFP C31 C31 C 0  1 Y N N 34.999 24.867 20.984 -1.843  -3.067 3.785   C31 SFP 47 
SFP C32 C32 C 0  1 Y N N 36.403 24.755 21.272 -2.396  -2.010 3.062   C32 SFP 48 
SFP S1  S1  S 0  1 N N N 42.138 39.619 26.902 2.797   -3.706 -12.632 S1  SFP 49 
SFP O2  O2  O -1 1 N N N 43.032 39.453 28.009 1.692   -3.936 -13.529 O2  SFP 50 
SFP O3  O3  O 0  1 N N N 40.986 40.334 27.287 3.933   -4.858 -12.748 O3  SFP 51 
SFP O4  O4  O 0  1 N N N 42.818 40.290 25.706 3.559   -2.307 -12.941 O4  SFP 52 
SFP S2  S2  S 0  1 N N N 42.545 33.080 15.195 -9.087  -5.137 -5.910  S2  SFP 53 
SFP O5  O5  O -1 1 N N N 41.866 34.196 14.589 -9.255  -5.252 -7.337  O5  SFP 54 
SFP O6  O6  O 0  1 N N N 42.424 31.901 14.372 -9.982  -3.939 -5.280  O6  SFP 55 
SFP O7  O7  O 0  1 N N N 44.008 33.434 15.477 -9.543  -6.483 -5.127  O7  SFP 56 
SFP S3  S3  S 0  1 N N N 35.236 30.006 32.647 8.654   -1.870 -0.613  S3  SFP 57 
SFP O8  O8  O -1 1 N N N 36.318 29.486 33.422 8.653   -1.287 0.706   O8  SFP 58 
SFP O9  O9  O 0  1 N N N 34.127 29.125 32.660 9.541   -1.009 -1.664  O9  SFP 59 
SFP O10 O10 O 0  1 N N N 34.850 31.390 33.155 9.290   -3.363 -0.624  O10 SFP 60 
SFP S4  S4  S 0  1 N N N 34.191 23.491 20.301 -2.139  -3.201 5.500   S4  SFP 61 
SFP O11 O11 O 0  1 N N N 34.967 22.360 20.590 -2.192  -4.779 5.876   O11 SFP 62 
SFP O12 O12 O -1 1 N N N 34.081 23.669 18.888 -1.127  -2.496 6.246   O12 SFP 63 
SFP O13 O13 O 0  1 N N N 32.835 23.404 20.970 -3.629  -2.631 5.796   O13 SFP 64 
SFP H1  H1  H 0  1 N N N 35.591 28.194 26.996 2.339   0.286  -1.324  H1  SFP 65 
SFP H2  H2  H 0  1 N N N 35.518 26.986 24.751 -0.000  -0.000 0.000   H2  SFP 66 
SFP H2B H2B H 0  1 N N N 37.962 30.491 24.242 0.841   -3.578 -2.048  H2B SFP 67 
SFP H3  H3  H 0  1 N N N 37.673 27.929 19.752 -3.485  -4.338 0.043   H3  SFP 68 
SFP H4  H4  H 0  1 N N N 39.236 29.668 18.751 -4.685  -5.064 -2.164  H4  SFP 69 
SFP H5  H5  H 0  1 N N N 41.791 34.239 20.679 -3.602  -4.242 -7.404  H5  SFP 70 
SFP H6  H6  H 0  1 N N N 41.762 35.511 22.927 -1.366  -3.972 -8.669  H6  SFP 71 
SFP H6B H6B H 0  1 N N N 40.112 31.861 23.466 -0.557  -3.628 -4.526  H6B SFP 72 
SFP H7  H7  H 0  1 N N N 39.260 34.718 27.742 3.767   -4.032 -6.945  H7  SFP 73 
SFP H8  H8  H 0  1 N N N 37.808 32.940 28.731 4.907   -3.311 -4.705  H8  SFP 74 
SFP H12 H12 H 0  1 N N N 39.904 38.939 25.252 1.879   -1.531 -10.983 H12 SFP 75 
SFP H15 H15 H 0  1 N N N 39.078 36.773 24.474 1.102   -1.465 -8.652  H15 SFP 76 
SFP H9  H9  H 0  1 N N N 42.380 34.696 26.668 1.729   -5.723 -8.327  H9  SFP 77 
SFP H14 H14 H 0  1 N N N 43.184 36.953 27.440 2.506   -5.783 -10.658 H14 SFP 78 
SFP H17 H17 H 0  1 N N N 42.294 30.447 19.328 -4.540  -6.479 -4.788  H17 SFP 79 
SFP H16 H16 H 0  1 N N N 43.235 31.022 17.112 -6.893  -6.916 -5.349  H16 SFP 80 
SFP H18 H18 H 0  1 N N N 40.333 34.316 16.635 -7.624  -2.676 -5.601  H18 SFP 81 
SFP H19 H19 H 0  1 N N N 39.355 33.797 18.810 -5.272  -2.234 -5.040  H19 SFP 82 
SFP H22 H22 H 0  1 N N N 33.743 30.952 30.315 6.666   -3.945 -0.429  H22 SFP 83 
SFP H23 H23 H 0  1 N N N 34.470 31.258 27.926 4.376   -4.094 -1.311  H23 SFP 84 
SFP H25 H25 H 0  1 N N N 38.524 29.722 29.135 4.796   -0.167 -3.051  H25 SFP 85 
SFP H26 H26 H 0  1 N N N 37.766 29.459 31.372 7.085   -0.023 -2.167  H26 SFP 86 
SFP H27 H27 H 0  1 N N N 38.163 25.770 22.035 -2.598  -1.073 1.142   H27 SFP 87 
SFP H29 H29 H 0  1 N N N 34.335 28.095 21.950 -0.202  -4.660 1.275   H29 SFP 88 
SFP H30 H30 H 0  1 N N N 33.183 26.096 20.995 -0.619  -4.846 3.690   H30 SFP 89 
SFP H32 H32 H 0  1 N N N 36.955 23.820 21.077 -3.012  -1.264 3.557   H32 SFP 90 
SFP HO3 HO3 H 0  1 N N N 41.291 41.187 27.572 4.778   -4.674 -12.274 HO3 SFP 91 
SFP HO4 HO4 H 0  1 N N N 43.123 41.143 25.991 4.411   -2.171 -12.464 HO4 SFP 92 
SFP HO6 HO6 H 0  1 N N N 42.805 32.107 13.527 -10.026 -3.912 -4.295  HO6 SFP 93 
SFP HO7 HO7 H 0  1 N N N 44.389 33.640 14.632 -9.596  -6.408 -4.145  HO7 SFP 94 
SFP HO9 HO9 H 0  1 N N N 33.864 29.022 33.567 9.703   -1.439 -2.537  HO9 SFP 95 
SFP H10 H10 H 0  1 N N N 34.587 31.287 34.062 9.459   -3.748 -1.516  H10 SFP 96 
SFP H11 H11 H 0  1 N N N 34.525 21.607 20.216 -2.962  -5.278 5.514   H11 SFP 97 
SFP H13 H13 H 0  1 N N N 32.393 22.651 20.596 -4.372  -3.171 5.436   H13 SFP 98 
# 
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 
SFP C1  C2  SING Y N 1   
SFP C1  C2C DOUB Y N 2   
SFP C1  H1  SING N N 3   
SFP C2  C2A DOUB Y N 4   
SFP C2  H2  SING N N 5   
SFP C2A N2B SING Y N 6   
SFP C2A CA  SING Y N 7   
SFP N2B C2C SING Y N 8   
SFP N2B H2B SING N N 9   
SFP C2C CD  SING Y N 10  
SFP CA  C4C DOUB Y Z 11  
SFP CA  C28 SING N N 12  
SFP C4C C3  SING N N 13  
SFP C4C N4B SING Y N 14  
SFP C3  C4  DOUB N N 15  
SFP C3  H3  SING N N 16  
SFP C4  C4A SING N N 17  
SFP C4  H4  SING N N 18  
SFP C4A N4B DOUB Y N 19  
SFP C4A CB  SING Y N 20  
SFP CB  C6C DOUB Y Z 21  
SFP CB  C20 SING N N 22  
SFP C6C C5  SING Y N 23  
SFP C6C N6B SING Y N 24  
SFP C5  C6  DOUB Y N 25  
SFP C5  H5  SING N N 26  
SFP C6  C6A SING Y N 27  
SFP C6  H6  SING N N 28  
SFP C6A N6B SING Y N 29  
SFP C6A CC  DOUB Y Z 30  
SFP N6B H6B SING N N 31  
SFP CC  C8C SING Y N 32  
SFP CC  C12 SING N N 33  
SFP C8C C7  SING N N 34  
SFP C8C N8B DOUB Y N 35  
SFP C7  C8  DOUB N N 36  
SFP C7  H7  SING N N 37  
SFP C8  C8A SING N N 38  
SFP C8  H8  SING N N 39  
SFP C8A N8B SING Y N 40  
SFP C8A CD  DOUB Y Z 41  
SFP CD  C24 SING N N 42  
SFP C9  C10 DOUB Y N 43  
SFP C9  C14 SING Y N 44  
SFP C9  S1  SING N N 45  
SFP C10 C11 SING Y N 46  
SFP C10 H12 SING N N 47  
SFP C11 C12 DOUB Y N 48  
SFP C11 H15 SING N N 49  
SFP C12 C13 SING Y N 50  
SFP C13 C14 DOUB Y N 51  
SFP C13 H9  SING N N 52  
SFP C14 H14 SING N N 53  
SFP C15 C16 DOUB Y N 54  
SFP C15 C20 SING Y N 55  
SFP C15 H17 SING N N 56  
SFP C16 C17 SING Y N 57  
SFP C16 H16 SING N N 58  
SFP C17 C18 DOUB Y N 59  
SFP C17 S2  SING N N 60  
SFP C18 C19 SING Y N 61  
SFP C18 H18 SING N N 62  
SFP C19 C20 DOUB Y N 63  
SFP C19 H19 SING N N 64  
SFP C21 C22 DOUB Y N 65  
SFP C21 C26 SING Y N 66  
SFP C21 S3  SING N N 67  
SFP C22 C23 SING Y N 68  
SFP C22 H22 SING N N 69  
SFP C23 C24 DOUB Y N 70  
SFP C23 H23 SING N N 71  
SFP C24 C25 SING Y N 72  
SFP C25 C26 DOUB Y N 73  
SFP C25 H25 SING N N 74  
SFP C26 H26 SING N N 75  
SFP C27 C28 DOUB Y N 76  
SFP C27 C32 SING Y N 77  
SFP C27 H27 SING N N 78  
SFP C28 C29 SING Y N 79  
SFP C29 C30 DOUB Y N 80  
SFP C29 H29 SING N N 81  
SFP C30 C31 SING Y N 82  
SFP C30 H30 SING N N 83  
SFP C31 C32 DOUB Y N 84  
SFP C31 S4  SING N N 85  
SFP C32 H32 SING N N 86  
SFP S1  O2  SING N N 87  
SFP S1  O3  SING N N 88  
SFP S1  O4  SING N N 89  
SFP O3  HO3 SING N N 90  
SFP O4  HO4 SING N N 91  
SFP S2  O5  SING N N 92  
SFP S2  O6  SING N N 93  
SFP S2  O7  SING N N 94  
SFP O6  HO6 SING N N 95  
SFP O7  HO7 SING N N 96  
SFP S3  O8  SING N N 97  
SFP S3  O9  SING N N 98  
SFP S3  O10 SING N N 99  
SFP O9  HO9 SING N N 100 
SFP O10 H10 SING N N 101 
SFP S4  O11 SING N N 102 
SFP S4  O12 SING N N 103 
SFP S4  O13 SING N N 104 
SFP O11 H11 SING N N 105 
SFP O13 H13 SING N N 106 
# 
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 
SFP SMILES           ACDLabs              10.04 [O-]S(O)(O)c1ccc(cc1)c4c9nc(c(c7nc(c(c2nc(C=C2)c(c3ccc(cc3)S([O-])(O)O)c5ccc4n5)c6ccc(cc6)S([O-])(O)O)cc7)c8ccc(cc8)S([O-])(O)O)C=C9 
SFP InChI            InChI                1.02b 
;InChI=1/C44H38N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45,48-60H/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-/fC44H34N4O12S4/h49,52,55,58h/q-4
;
SFP InChIKey         InChI                1.02b OVPFWIRROXFHGQ-MNBFLCPHDW 
SFP SMILES_CANONICAL CACTVS               3.341 O[S](O)([O-])c1ccc(cc1)c2c3[nH]c(cc3)c(c4ccc(cc4)[S](O)(O)[O-])c5ccc(n5)c(c6[nH]c(cc6)c(c7ccc(cc7)[S](O)(O)[O-])c8ccc2n8)c9ccc(cc9)[S](O)(O)[O-] 
SFP SMILES           CACTVS               3.341 O[S](O)([O-])c1ccc(cc1)c2c3[nH]c(cc3)c(c4ccc(cc4)[S](O)(O)[O-])c5ccc(n5)c(c6[nH]c(cc6)c(c7ccc(cc7)[S](O)(O)[O-])c8ccc2n8)c9ccc(cc9)[S](O)(O)[O-] 
SFP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1/c/2c/3\cc/c(/[nH]3)c(/c4n/c(c(\c5ccc([nH]5)/c(c/6\nc2C=C6)/c7ccc(cc7)S(O)(O)[O-])/c8ccc(cc8)S(O)(O)[O-])/C=C4)\c9ccc(cc9)S(O)(O)[O-])S(O)(O)[O-] 
SFP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2c3ccc([nH]3)c(c4nc(c(c5ccc([nH]5)c(c6nc2C=C6)c7ccc(cc7)S(O)(O)[O-])c8ccc(cc8)S(O)(O)[O-])C=C4)c9ccc(cc9)S(O)(O)[O-])S(O)(O)[O-] 
# 
_pdbx_chem_comp_identifier.comp_id           SFP 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        {porphyrin-5,10,15,20-tetrayltetrakis[benzene-4,1-diyl(dihydroxy-lambda~4~-sulfanediyl)]}tetraoxidanide 
# 
