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 2011-06-07 _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 Y 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 Y 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 Y 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 Y 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 12.01 "[O-]S(O)(O)c1ccc(cc1)c5c9ccc(c(c7nc(c(c2nc(cc2)c(c3ccc(cc3)S([O-])(O)O)c4nc5C=C4)c6ccc(cc6)S([O-])(O)O)C=C7)c8ccc(cc8)S([O-])(O)O)n9" SFP InChI InChI 1.03 ;InChI=1S/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- ; SFP InChIKey InChI 1.03 OVPFWIRROXFHGQ-LWQDQPMZSA-J SFP SMILES_CANONICAL CACTVS 3.370 "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 3.370 "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" 1.7.2 "c1c(ccc(c1)S([O-])(O)O)/c/2c\3/nc(/c(c/4\[nH]/c(c(\c5n/c(c(\c6[nH]c2cc6)/c7ccc(cc7)S([O-])(O)O)/C=C5)/c8ccc(cc8)S([O-])(O)O)/cc4)/c9ccc(cc9)S([O-])(O)O)C=C3" SFP SMILES "OpenEye OEToolkits" 1.7.2 "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-]" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier SFP "SYSTEMATIC NAME" ACDLabs 12.01 "{porphyrin-5,10,15,20-tetrayltetrakis[benzene-4,1-diyl(dihydroxy-lambda~4~-sulfanediyl)]}tetraoxidanide" SFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "oxidanidyl-bis(oxidanyl)-[4-[(1Z,4Z,9Z,15Z)-10,15,20-tris[4-[oxidanidyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-$l^{4}-sulfane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SFP "Create component" 2001-09-19 RCSB SFP "Modify aromatic_flag" 2011-06-04 RCSB SFP "Modify descriptor" 2011-06-04 RCSB SFP "Modify name" 2011-06-07 RCSB SFP "Modify descriptor" 2011-06-07 RCSB SFP "Modify identifier" 2011-06-07 RCSB #