data_HEO
# 
_chem_comp.id                                    HEO 
_chem_comp.name                                  "HEME O" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C49 H58 Fe N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2000-09-28 
_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                        838.854 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HEO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1FFT 
_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 
HEO FE   FE    FE 0 0 N N N 41.886 291.796 211.631 ? ? ? FE   HEO 1   
HEO CHA  CHA   C  0 1 Y N N 44.083 290.074 209.682 ? ? ? CHA  HEO 2   
HEO CHB  CHB   C  0 1 Y N N 43.669 290.870 214.359 ? ? ? CHB  HEO 3   
HEO CHC  CHC   C  0 1 Y N N 40.568 294.376 213.438 ? ? ? CHC  HEO 4   
HEO CHD  CHD   C  0 1 Y N N 40.852 293.431 208.777 ? ? ? CHD  HEO 5   
HEO NA   "N A" N  0 1 Y N N 43.523 290.759 211.950 ? ? ? NA   HEO 6   
HEO C1A  C1A   C  0 1 Y N N 44.231 290.000 211.037 ? ? ? C1A  HEO 7   
HEO C2A  C2A   C  0 1 Y N N 45.156 289.109 211.684 ? ? ? C2A  HEO 8   
HEO C3A  C3A   C  0 1 Y N N 45.023 289.316 213.010 ? ? ? C3A  HEO 9   
HEO C4A  C4A   C  0 1 Y N N 44.024 290.339 213.164 ? ? ? C4A  HEO 10  
HEO CMA  CMA   C  0 1 N N N 45.722 288.570 214.129 ? ? ? CMA  HEO 11  
HEO CAA  CAA   C  0 1 N N N 46.059 288.084 211.001 ? ? ? CAA  HEO 12  
HEO CBA  CBA   C  0 1 N N N 45.294 286.873 210.437 ? ? ? CBA  HEO 13  
HEO CGA  CGA   C  0 1 N N N 45.887 286.344 209.136 ? ? ? CGA  HEO 14  
HEO O1A  O1A   O  0 1 N N N 46.149 287.156 208.221 ? ? ? O1A  HEO 15  
HEO O2A  O2A   O  0 1 N N N 46.081 285.113 209.019 ? ? ? O2A  HEO 16  
HEO NB   "N B" N  1 1 Y N N 42.077 292.472 213.467 ? ? ? NB   HEO 17  
HEO C1B  C1B   C  0 1 Y N N 42.763 291.876 214.511 ? ? ? C1B  HEO 18  
HEO C2B  C2B   C  0 1 N N N 42.448 292.477 215.784 ? ? ? C2B  HEO 19  
HEO C3B  C3B   C  0 1 N N N 41.605 293.479 215.506 ? ? ? C3B  HEO 20  
HEO C4B  C4B   C  0 1 Y N N 41.376 293.490 214.087 ? ? ? C4B  HEO 21  
HEO CMB  CMB   C  0 1 N N N 42.927 292.024 217.165 ? ? ? CMB  HEO 22  
HEO NC   "N C" N  0 1 Y N N 40.920 293.490 211.211 ? ? ? NC   HEO 23  
HEO C1C  C1C   C  0 1 Y N N 40.348 294.383 212.092 ? ? ? C1C  HEO 24  
HEO C2C  C2C   C  0 1 Y N N 39.535 295.375 211.413 ? ? ? C2C  HEO 25  
HEO C3C  C3C   C  0 1 Y N N 39.601 295.094 210.093 ? ? ? C3C  HEO 26  
HEO C4C  C4C   C  0 1 Y N N 40.458 293.939 209.975 ? ? ? C4C  HEO 27  
HEO CMC  CMC   C  0 1 N N N 38.740 296.488 212.078 ? ? ? CMC  HEO 28  
HEO CAC  CAC   C  0 1 N N N 38.947 295.751 209.056 ? ? ? CAC  HEO 29  
HEO CBC  CBC   C  0 1 N N N 39.287 296.982 208.659 ? ? ? CBC  HEO 30  
HEO ND   "N D" N  1 1 Y N N 42.357 291.767 209.708 ? ? ? ND   HEO 31  
HEO C1D  C1D   C  0 1 Y N N 41.747 292.425 208.647 ? ? ? C1D  HEO 32  
HEO C2D  C2D   C  0 1 N N N 42.192 291.924 207.371 ? ? ? C2D  HEO 33  
HEO C3D  C3D   C  0 1 N N N 43.076 290.963 207.631 ? ? ? C3D  HEO 34  
HEO C4D  C4D   C  0 1 Y N N 43.210 290.901 209.057 ? ? ? C4D  HEO 35  
HEO CMD  CMD   C  0 1 N N N 41.739 292.386 205.995 ? ? ? CMD  HEO 36  
HEO CAD  CAD   C  0 1 N N N 43.639 289.974 206.638 ? ? ? CAD  HEO 37  
HEO CBD  CBD   C  0 1 N N N 44.701 290.500 205.731 ? ? ? CBD  HEO 38  
HEO CGD  CGD   C  0 1 N N N 45.025 289.480 204.668 ? ? ? CGD  HEO 39  
HEO O1D  O1D   O  0 1 N N N 44.198 289.310 203.744 ? ? ? O1D  HEO 40  
HEO O2D  O2D   O  0 1 N N N 46.086 288.829 204.774 ? ? ? O2D  HEO 41  
HEO C11  C11   C  0 1 N N S 41.049 294.440 216.516 ? ? ? C11  HEO 42  
HEO O11  O11   O  0 1 N N N 40.854 295.739 215.936 ? ? ? O11  HEO 43  
HEO C12  C12   C  0 1 N N N 39.694 293.978 217.032 ? ? ? C12  HEO 44  
HEO C13  C13   C  0 1 N N N 39.054 295.030 217.925 ? ? ? C13  HEO 45  
HEO C14  C14   C  0 1 N N N 37.775 294.530 218.512 ? ? ? C14  HEO 46  
HEO C15  C15   C  0 1 N N N 37.731 293.849 219.700 ? ? ? C15  HEO 47  
HEO C16  C16   C  0 1 N N N 38.905 293.802 220.639 ? ? ? C16  HEO 48  
HEO C17  C17   C  0 1 N N N 36.500 293.119 220.119 ? ? ? C17  HEO 49  
HEO C18  C18   C  0 1 N N N 35.473 294.068 220.730 ? ? ? C18  HEO 50  
HEO C19  C19   C  0 1 N N N 35.426 293.816 222.207 ? ? ? C19  HEO 51  
HEO C20  C20   C  0 1 N N N 36.226 294.485 223.094 ? ? ? C20  HEO 52  
HEO C21  C21   C  0 1 N N N 37.201 295.516 222.638 ? ? ? C21  HEO 53  
HEO C22  C22   C  0 1 N N N 36.140 294.222 224.565 ? ? ? C22  HEO 54  
HEO C23  C23   C  0 1 N N N 37.497 293.822 225.119 ? ? ? C23  HEO 55  
HEO C24  C24   C  0 1 N N N 37.783 292.379 224.805 ? ? ? C24  HEO 56  
HEO C25  C25   C  0 1 N N N 38.760 291.689 225.452 ? ? ? C25  HEO 57  
HEO C26  C26   C  0 1 N N N 39.600 292.344 226.504 ? ? ? C26  HEO 58  
HEO C27  C27   C  0 1 N N N 39.026 290.254 225.142 ? ? ? C27  HEO 59  
HEO HHA  HHA   H  0 1 N N N 44.700 289.433 209.070 ? ? ? HHA  HEO 60  
HEO HHB  HHB   H  0 1 N N N 44.134 290.470 215.248 ? ? ? HHB  HEO 61  
HEO HHC  HHC   H  0 1 N N N 40.066 295.126 214.032 ? ? ? HHC  HEO 62  
HEO HHD  HHD   H  0 1 N N N 40.427 293.854 207.879 ? ? ? HHD  HEO 63  
HEO HA1  1HA   H  0 1 N N N 45.891 287.527 213.825 ? ? ? HA1  HEO 64  
HEO HA2  2HA   H  0 1 N N N 46.688 289.051 214.343 ? ? ? HA2  HEO 65  
HEO HA3  3HA   H  0 1 N N N 45.094 288.591 215.032 ? ? ? HA3  HEO 66  
HEO HAA1 1HAA  H  0 0 N N N 46.574 288.583 210.167 ? ? ? HAA1 HEO 67  
HEO HAA2 2HAA  H  0 0 N N N 46.756 287.704 211.763 ? ? ? HAA2 HEO 68  
HEO HBA1 1HBA  H  0 0 N N N 45.326 286.066 211.184 ? ? ? HBA1 HEO 69  
HEO HBA2 2HBA  H  0 0 N N N 44.267 287.203 210.221 ? ? ? HBA2 HEO 70  
HEO H2A  H2A   H  0 1 N N N 46.441 284.929 208.159 ? ? ? H2A  HEO 71  
HEO HMB1 1HMB  H  0 0 N N N 44.022 291.915 217.157 ? ? ? HMB1 HEO 72  
HEO HMB2 2HMB  H  0 0 N N N 42.639 292.773 217.917 ? ? ? HMB2 HEO 73  
HEO HMB3 3HMB  H  0 0 N N N 42.465 291.057 217.414 ? ? ? HMB3 HEO 74  
HEO HMC1 1HMC  H  0 0 N N N 38.548 296.225 213.129 ? ? ? HMC1 HEO 75  
HEO HMC2 2HMC  H  0 0 N N N 39.314 297.425 212.034 ? ? ? HMC2 HEO 76  
HEO HMC3 3HMC  H  0 0 N N N 37.783 296.619 211.552 ? ? ? HMC3 HEO 77  
HEO HAC  HAC   H  0 1 N N N 38.134 295.248 208.553 ? ? ? HAC  HEO 78  
HEO HBC1 1HBC  H  0 0 N N N 38.653 297.299 207.844 ? ? ? HBC1 HEO 79  
HEO HBC2 2HBC  H  0 0 N N N 40.081 297.573 209.091 ? ? ? HBC2 HEO 80  
HEO HMD1 1HMD  H  0 0 N N N 41.630 293.481 205.993 ? ? ? HMD1 HEO 81  
HEO HMD2 2HMD  H  0 0 N N N 42.487 292.091 205.245 ? ? ? HMD2 HEO 82  
HEO HMD3 3HMD  H  0 0 N N N 40.772 291.921 205.752 ? ? ? HMD3 HEO 83  
HEO HAD1 1HAD  H  0 0 N N N 44.077 289.144 207.212 ? ? ? HAD1 HEO 84  
HEO HAD2 2HAD  H  0 0 N N N 42.800 289.686 205.988 ? ? ? HAD2 HEO 85  
HEO HBD1 1HBD  H  0 0 N N N 44.344 291.424 205.252 ? ? ? HBD1 HEO 86  
HEO HBD2 2HBD  H  0 0 N N N 45.607 290.709 206.319 ? ? ? HBD2 HEO 87  
HEO H2D  H2D   H  0 1 N N N 46.150 288.208 204.058 ? ? ? H2D  HEO 88  
HEO H11  H11   H  0 1 N N N 41.779 294.484 217.338 ? ? ? H11  HEO 89  
HEO HO1  HO1   H  0 1 N N N 40.811 296.391 216.626 ? ? ? HO1  HEO 90  
HEO H121 1H12  H  0 0 N N N 39.032 293.790 216.174 ? ? ? H121 HEO 91  
HEO H122 2H12  H  0 0 N N N 39.841 293.062 217.623 ? ? ? H122 HEO 92  
HEO H131 1H13  H  0 0 N N N 39.749 295.276 218.741 ? ? ? H131 HEO 93  
HEO H132 2H13  H  0 0 N N N 38.836 295.920 217.317 ? ? ? H132 HEO 94  
HEO H14  H14   H  0 1 N N N 36.852 294.712 217.981 ? ? ? H14  HEO 95  
HEO H161 1H16  H  0 0 N N N 39.951 293.540 220.854 ? ? ? H161 HEO 96  
HEO H162 2H16  H  0 0 N N N 39.673 294.275 221.269 ? ? ? H162 HEO 97  
HEO H171 1H17  H  0 0 N N N 36.367 293.120 219.027 ? ? ? H171 HEO 98  
HEO H172 2H17  H  0 0 N N N 36.334 292.122 220.554 ? ? ? H172 HEO 99  
HEO H18  H18   H  0 1 N N N 34.883 294.795 220.192 ? ? ? H18  HEO 100 
HEO H201 1H20  H  0 0 N N N 35.540 295.007 223.777 ? ? ? H201 HEO 101 
HEO H202 2H20  H  0 0 N N N 36.877 293.689 223.485 ? ? ? H202 HEO 102 
HEO H211 1H21  H  0 0 N N N 38.083 295.808 222.050 ? ? ? H211 HEO 103 
HEO H212 2H21  H  0 0 N N N 37.467 296.446 222.114 ? ? ? H212 HEO 104 
HEO H22  H22   H  0 1 N N N 35.121 294.032 224.869 ? ? ? H22  HEO 105 
HEO H241 1H24  H  0 0 N N N 37.853 292.247 223.715 ? ? ? H241 HEO 106 
HEO H242 2H24  H  0 0 N N N 38.734 292.084 225.272 ? ? ? H242 HEO 107 
HEO H243 3H24  H  0 0 N N N 36.971 291.750 225.199 ? ? ? H243 HEO 108 
HEO H251 1H25  H  0 0 N N N 38.945 291.216 224.476 ? ? ? H251 HEO 109 
HEO H252 2H25  H  0 0 N N N 39.720 291.905 225.943 ? ? ? H252 HEO 110 
HEO H253 3H25  H  0 0 N N N 38.170 291.008 226.083 ? ? ? H253 HEO 111 
HEO H261 1H26  H  0 0 N N N 40.695 292.267 226.576 ? ? ? H261 HEO 112 
HEO H262 2H26  H  0 0 N N N 39.245 293.146 227.168 ? ? ? H262 HEO 113 
HEO H263 3H26  H  0 0 N N N 39.145 291.389 226.806 ? ? ? H263 HEO 114 
HEO H271 1H27  H  0 0 N N N 39.907 290.031 224.522 ? ? ? H271 HEO 115 
HEO H272 2H27  H  0 0 N N N 39.347 290.744 226.073 ? ? ? H272 HEO 116 
HEO H273 3H27  H  0 0 N N N 38.500 289.318 225.382 ? ? ? H273 HEO 117 
# 
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 
HEO FE  NA   SING N N 1   
HEO FE  NB   SING N N 2   
HEO FE  NC   SING N N 3   
HEO FE  ND   SING N N 4   
HEO CHA C1A  DOUB Y N 5   
HEO CHA C4D  SING Y N 6   
HEO CHA HHA  SING N N 7   
HEO CHB C4A  DOUB Y N 8   
HEO CHB C1B  SING Y N 9   
HEO CHB HHB  SING N N 10  
HEO CHC C4B  DOUB Y N 11  
HEO CHC C1C  SING Y N 12  
HEO CHC HHC  SING N N 13  
HEO CHD C4C  SING Y N 14  
HEO CHD C1D  DOUB Y N 15  
HEO CHD HHD  SING N N 16  
HEO NA  C1A  SING Y N 17  
HEO NA  C4A  SING Y N 18  
HEO C1A C2A  SING Y N 19  
HEO C2A C3A  DOUB Y N 20  
HEO C2A CAA  SING N N 21  
HEO C3A C4A  SING Y N 22  
HEO C3A CMA  SING N N 23  
HEO CMA HA1  SING N N 24  
HEO CMA HA2  SING N N 25  
HEO CMA HA3  SING N N 26  
HEO CAA CBA  SING N N 27  
HEO CAA HAA1 SING N N 28  
HEO CAA HAA2 SING N N 29  
HEO CBA CGA  SING N N 30  
HEO CBA HBA1 SING N N 31  
HEO CBA HBA2 SING N N 32  
HEO CGA O1A  DOUB N N 33  
HEO CGA O2A  SING N N 34  
HEO O2A H2A  SING N N 35  
HEO NB  C1B  DOUB Y N 36  
HEO NB  C4B  SING Y N 37  
HEO C1B C2B  SING N N 38  
HEO C2B C3B  DOUB N N 39  
HEO C2B CMB  SING N N 40  
HEO C3B C4B  SING N N 41  
HEO C3B C11  SING N N 42  
HEO CMB HMB1 SING N N 43  
HEO CMB HMB2 SING N N 44  
HEO CMB HMB3 SING N N 45  
HEO NC  C1C  SING Y N 46  
HEO NC  C4C  SING Y N 47  
HEO C1C C2C  DOUB Y N 48  
HEO C2C C3C  SING Y N 49  
HEO C2C CMC  SING N N 50  
HEO C3C C4C  DOUB Y N 51  
HEO C3C CAC  SING N N 52  
HEO CMC HMC1 SING N N 53  
HEO CMC HMC2 SING N N 54  
HEO CMC HMC3 SING N N 55  
HEO CAC CBC  DOUB N N 56  
HEO CAC HAC  SING N N 57  
HEO CBC HBC1 SING N N 58  
HEO CBC HBC2 SING N N 59  
HEO ND  C1D  SING Y N 60  
HEO ND  C4D  DOUB Y N 61  
HEO C1D C2D  SING N N 62  
HEO C2D C3D  DOUB N N 63  
HEO C2D CMD  SING N N 64  
HEO C3D C4D  SING N N 65  
HEO C3D CAD  SING N N 66  
HEO CMD HMD1 SING N N 67  
HEO CMD HMD2 SING N N 68  
HEO CMD HMD3 SING N N 69  
HEO CAD CBD  SING N N 70  
HEO CAD HAD1 SING N N 71  
HEO CAD HAD2 SING N N 72  
HEO CBD CGD  SING N N 73  
HEO CBD HBD1 SING N N 74  
HEO CBD HBD2 SING N N 75  
HEO CGD O1D  DOUB N N 76  
HEO CGD O2D  SING N N 77  
HEO O2D H2D  SING N N 78  
HEO C11 O11  SING N N 79  
HEO C11 C12  SING N N 80  
HEO C11 H11  SING N N 81  
HEO O11 HO1  SING N N 82  
HEO C12 C13  SING N N 83  
HEO C12 H121 SING N N 84  
HEO C12 H122 SING N N 85  
HEO C13 C14  SING N N 86  
HEO C13 H131 SING N N 87  
HEO C13 H132 SING N N 88  
HEO C14 C15  DOUB N E 89  
HEO C14 H14  SING N N 90  
HEO C15 C16  SING N N 91  
HEO C15 C26  SING N N 92  
HEO C16 C17  SING N N 93  
HEO C16 H161 SING N N 94  
HEO C16 H162 SING N N 95  
HEO C17 C18  SING N N 96  
HEO C17 H171 SING N N 97  
HEO C17 H172 SING N N 98  
HEO C18 C19  DOUB N E 99  
HEO C18 H18  SING N N 100 
HEO C19 C20  SING N N 101 
HEO C19 C27  SING N N 102 
HEO C20 C21  SING N N 103 
HEO C20 H201 SING N N 104 
HEO C20 H202 SING N N 105 
HEO C21 C22  SING N N 106 
HEO C21 H211 SING N N 107 
HEO C21 H212 SING N N 108 
HEO C22 C23  DOUB N N 109 
HEO C22 H22  SING N N 110 
HEO C23 C24  SING N N 111 
HEO C23 C25  SING N N 112 
HEO C24 H241 SING N N 113 
HEO C24 H242 SING N N 114 
HEO C24 H243 SING N N 115 
HEO C25 H251 SING N N 116 
HEO C25 H252 SING N N 117 
HEO C25 H253 SING N N 118 
HEO C26 H261 SING N N 119 
HEO C26 H262 SING N N 120 
HEO C26 H263 SING N N 121 
HEO C27 H271 SING N N 122 
HEO C27 H272 SING N N 123 
HEO C27 H273 SING N N 124 
# 
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 
HEO SMILES           ACDLabs              10.04 O=C(O)CCC1=C(C2=CC8=[N+]5C(=Cc4c(c(c3C=C7[N+]6=C(C=C1N2[Fe]56n34)C(=C7C)CCC(=O)O)\C=C)C)C(=C8C)C(O)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)C)C 
HEO InChI            InChI                1.02b 
;InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+4/p-2/b29-16+,30-18-,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1/fC49H58N4O5.Fe/h55,57H;/q-2;m/rC49H56FeN4O5/c1-10-35-31(6)40-26-45-49(46(55)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41-24-38-32(7)36(20-22-47(56)57)43-27-44-37(21-23-48(58)59)33(8)39-25-42(35)51(40)50(52(38)43,53(39)44)54(41)45/h10,14,16,18,24-27,46,55H,1,11-13,15,17,19-23H2,2-9H3/p+2/b29-16+,30-18-/t46-/m0/s1/fC49H58FeN4O5/h56,58H/q+2
;
HEO InChIKey         InChI                1.02b FRKORVCRVCLRBA-YUULHUFXDB 
HEO SMILES_CANONICAL CACTVS               3.341 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=[N+]3C1=Cc4n5c(C=C6C(=C(CCC(O)=O)C7=[N+]6[Fe@]35N8C(=C2)C(=C(CCC(O)=O)C8=C7)C)C)c(C=C)c4C 
HEO SMILES           CACTVS               3.341 CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=[N+]3C1=Cc4n5c(C=C6C(=C(CCC(O)=O)C7=[N+]6[Fe]35N8C(=C2)C(=C(CCC(O)=O)C8=C7)C)C)c(C=C)c4C 
HEO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe@@]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)[C@H](CC\C=C(\C)/CCC=C(C)CCC=C(C)C)O 
HEO SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O 
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_pdbx_chem_comp_identifier.comp_id           HEO 
_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        "[3,3'-{7-ethenyl-12-[(1S,4Z,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipropanoato(2-)]iron(2+)" 
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