data_HEA
# 
_chem_comp.id                                    HEA 
_chem_comp.name                                  HEME-A 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C49 H56 Fe N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-12-05 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        852.837 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HEA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1OCR 
_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 
HEA FE   FE    FE 0 0 N N N 128.545 329.698 187.689 ? ? ? FE   HEA 1   
HEA CHA  CHA   C  0 1 Y N N 128.777 327.941 184.851 ? ? ? CHA  HEA 2   
HEA CHB  CHB   C  0 1 Y N N 126.567 331.953 186.154 ? ? ? CHB  HEA 3   
HEA CHC  CHC   C  0 1 Y N N 128.068 331.331 190.689 ? ? ? CHC  HEA 4   
HEA CHD  CHD   C  0 1 Y N N 130.271 327.377 189.354 ? ? ? CHD  HEA 5   
HEA NA   "N A" N  0 1 Y N N 127.802 329.891 185.853 ? ? ? NA   HEA 6   
HEA C1A  C1A   C  0 1 Y N N 127.900 328.972 184.815 ? ? ? C1A  HEA 7   
HEA C2A  C2A   C  0 1 Y N N 127.053 329.314 183.685 ? ? ? C2A  HEA 8   
HEA C3A  C3A   C  0 1 Y N N 126.384 330.462 184.050 ? ? ? C3A  HEA 9   
HEA C4A  C4A   C  0 1 Y N N 126.860 330.806 185.399 ? ? ? C4A  HEA 10  
HEA CMA  CMA   C  0 1 N N N 125.407 331.078 183.320 ? ? ? CMA  HEA 11  
HEA OMA  OMA   O  0 1 N N N 124.830 332.030 183.777 ? ? ? OMA  HEA 12  
HEA CAA  CAA   C  0 1 N N N 127.033 328.526 182.352 ? ? ? CAA  HEA 13  
HEA CBA  CBA   C  0 1 N N N 127.690 329.233 181.156 ? ? ? CBA  HEA 14  
HEA CGA  CGA   C  0 1 N N N 127.839 328.343 179.926 ? ? ? CGA  HEA 15  
HEA O1A  O1A   O  0 1 N N N 127.728 328.874 178.808 ? ? ? O1A  HEA 16  
HEA O2A  O2A   O  0 1 N N N 128.071 327.128 180.066 ? ? ? O2A  HEA 17  
HEA NB   "N B" N  0 1 Y N N 127.621 331.328 188.282 ? ? ? NB   HEA 18  
HEA C1B  C1B   C  0 1 Y N N 126.775 332.107 187.534 ? ? ? C1B  HEA 19  
HEA C2B  C2B   C  0 1 N N N 126.214 333.199 188.303 ? ? ? C2B  HEA 20  
HEA C3B  C3B   C  0 1 N N N 126.686 333.078 189.579 ? ? ? C3B  HEA 21  
HEA C4B  C4B   C  0 1 Y N N 127.545 331.877 189.554 ? ? ? C4B  HEA 22  
HEA CMB  CMB   C  0 1 N N N 125.331 334.279 187.785 ? ? ? CMB  HEA 23  
HEA NC   "N C" N  0 1 Y N N 128.993 329.369 189.641 ? ? ? NC   HEA 24  
HEA C1C  C1C   C  0 1 Y N N 128.677 330.137 190.751 ? ? ? C1C  HEA 25  
HEA C2C  C2C   C  0 1 Y N N 129.218 329.578 191.967 ? ? ? C2C  HEA 26  
HEA C3C  C3C   C  0 1 Y N N 129.831 328.436 191.612 ? ? ? C3C  HEA 27  
HEA C4C  C4C   C  0 1 Y N N 129.705 328.346 190.155 ? ? ? C4C  HEA 28  
HEA CMC  CMC   C  0 1 N N N 128.984 330.119 193.347 ? ? ? CMC  HEA 29  
HEA CAC  CAC   C  0 1 N N N 130.421 327.411 192.494 ? ? ? CAC  HEA 30  
HEA CBC  CBC   C  0 1 N N N 131.243 327.686 193.503 ? ? ? CBC  HEA 31  
HEA ND   "N D" N  0 1 Y N N 129.330 328.008 187.225 ? ? ? ND   HEA 32  
HEA C1D  C1D   C  0 1 Y N N 129.950 327.096 188.037 ? ? ? C1D  HEA 33  
HEA C2D  C2D   C  0 1 N N N 130.286 325.844 187.305 ? ? ? C2D  HEA 34  
HEA C3D  C3D   C  0 1 N N N 129.868 326.074 186.027 ? ? ? C3D  HEA 35  
HEA C4D  C4D   C  0 1 Y N N 129.257 327.370 186.005 ? ? ? C4D  HEA 36  
HEA CMD  CMD   C  0 1 N N N 131.020 324.567 187.784 ? ? ? CMD  HEA 37  
HEA CAD  CAD   C  0 1 N N N 130.226 325.294 184.755 ? ? ? CAD  HEA 38  
HEA CBD  CBD   C  0 1 N N N 129.665 323.926 184.738 ? ? ? CBD  HEA 39  
HEA CGD  CGD   C  0 1 N N N 129.962 323.214 183.475 ? ? ? CGD  HEA 40  
HEA O1D  O1D   O  0 1 N N N 129.305 323.556 182.469 ? ? ? O1D  HEA 41  
HEA O2D  O2D   O  0 1 N N N 130.828 322.310 183.503 ? ? ? O2D  HEA 42  
HEA C11  C11   C  0 1 N N S 126.314 333.947 190.754 ? ? ? C11  HEA 43  
HEA O11  O11   O  0 1 N N N 126.033 333.109 191.884 ? ? ? O11  HEA 44  
HEA C12  C12   C  0 1 N N N 127.452 334.845 191.216 ? ? ? C12  HEA 45  
HEA C13  C13   C  0 1 N N N 127.021 335.941 192.171 ? ? ? C13  HEA 46  
HEA C14  C14   C  0 1 N N N 128.227 336.670 192.701 ? ? ? C14  HEA 47  
HEA C15  C15   C  0 1 N N N 128.497 337.942 192.379 ? ? ? C15  HEA 48  
HEA C16  C16   C  0 1 N N N 129.628 338.727 192.934 ? ? ? C16  HEA 49  
HEA C17  C17   C  0 1 N N N 129.364 339.372 194.306 ? ? ? C17  HEA 50  
HEA C18  C18   C  0 1 N N N 128.313 340.452 194.277 ? ? ? C18  HEA 51  
HEA C19  C19   C  0 1 N N N 128.561 341.766 194.447 ? ? ? C19  HEA 52  
HEA C20  C20   C  0 1 N N N 127.397 342.673 194.363 ? ? ? C20  HEA 53  
HEA C21  C21   C  0 1 N N N 127.391 343.552 193.140 ? ? ? C21  HEA 54  
HEA C22  C22   C  0 1 N N N 127.152 342.788 191.844 ? ? ? C22  HEA 55  
HEA C23  C23   C  0 1 N N N 126.404 343.224 190.797 ? ? ? C23  HEA 56  
HEA C24  C24   C  0 1 N N N 125.405 344.339 190.899 ? ? ? C24  HEA 57  
HEA C25  C25   C  0 1 N N N 126.560 342.627 189.437 ? ? ? C25  HEA 58  
HEA C26  C26   C  0 1 N N N 127.589 338.640 191.413 ? ? ? C26  HEA 59  
HEA C27  C27   C  0 1 N N N 129.872 342.428 194.867 ? ? ? C27  HEA 60  
HEA HHA  HHA   H  0 1 N N N 129.121 327.542 183.881 ? ? ? HHA  HEA 61  
HEA HHB  HHB   H  0 1 N N N 126.133 332.811 185.613 ? ? ? HHB  HEA 62  
HEA HHC  HHC   H  0 1 N N N 127.992 331.899 191.631 ? ? ? HHC  HEA 63  
HEA HHD  HHD   H  0 1 N N N 131.062 326.762 189.814 ? ? ? HHD  HEA 64  
HEA HMA  HMA   H  0 1 N N N 125.066 330.792 182.310 ? ? ? HMA  HEA 65  
HEA HAA1 1HAA  H  0 0 N N N 127.488 327.518 182.497 ? ? ? HAA1 HEA 66  
HEA HAA2 2HAA  H  0 0 N N N 125.987 328.235 182.096 ? ? ? HAA2 HEA 67  
HEA HBA1 1HBA  H  0 0 N N N 127.139 330.168 180.900 ? ? ? HBA1 HEA 68  
HEA HBA2 2HBA  H  0 0 N N N 128.673 329.669 181.448 ? ? ? HBA2 HEA 69  
HEA H2A  H2A   H  0 1 N N N 128.163 326.573 179.300 ? ? ? H2A  HEA 70  
HEA HMB1 1HMB  H  0 0 N N N 124.899 335.119 188.376 ? ? ? HMB1 HEA 71  
HEA HMB2 2HMB  H  0 0 N N N 125.875 334.745 186.930 ? ? ? HMB2 HEA 72  
HEA HMB3 3HMB  H  0 0 N N N 124.470 333.769 187.291 ? ? ? HMB3 HEA 73  
HEA HMC1 1HMC  H  0 0 N N N 129.401 329.687 194.286 ? ? ? HMC1 HEA 74  
HEA HMC2 2HMC  H  0 0 N N N 129.287 331.191 193.325 ? ? ? HMC2 HEA 75  
HEA HMC3 3HMC  H  0 0 N N N 127.879 330.175 193.485 ? ? ? HMC3 HEA 76  
HEA HAC  HAC   H  0 1 N N N 130.228 326.330 192.388 ? ? ? HAC  HEA 77  
HEA HBC1 1HBC  H  0 0 N N N 131.435 328.766 193.608 ? ? ? HBC1 HEA 78  
HEA HBC2 2HBC  H  0 0 N N N 131.684 326.919 194.162 ? ? ? HBC2 HEA 79  
HEA HMD1 1HMD  H  0 0 N N N 131.271 323.629 187.235 ? ? ? HMD1 HEA 80  
HEA HMD2 2HMD  H  0 0 N N N 131.991 324.930 188.192 ? ? ? HMD2 HEA 81  
HEA HMD3 3HMD  H  0 0 N N N 130.453 324.230 188.683 ? ? ? HMD3 HEA 82  
HEA HAD1 1HAD  H  0 0 N N N 129.923 325.859 183.843 ? ? ? HAD1 HEA 83  
HEA HAD2 2HAD  H  0 0 N N N 131.329 325.273 184.598 ? ? ? HAD2 HEA 84  
HEA HBD1 1HBD  H  0 0 N N N 130.007 323.338 185.621 ? ? ? HBD1 HEA 85  
HEA HBD2 2HBD  H  0 0 N N N 128.569 323.937 184.946 ? ? ? HBD2 HEA 86  
HEA H2D  H2D   H  0 1 N N N 131.018 321.853 182.692 ? ? ? H2D  HEA 87  
HEA H11  H11   H  0 1 N N N 125.449 334.564 190.416 ? ? ? H11  HEA 88  
HEA HO1  HO1   H  0 1 N N N 125.798 333.656 192.624 ? ? ? HO1  HEA 89  
HEA H121 1H12  H  0 0 N N N 128.274 334.237 191.661 ? ? ? H121 HEA 90  
HEA H122 2H12  H  0 0 N N N 127.990 335.277 190.340 ? ? ? H122 HEA 91  
HEA H131 1H13  H  0 0 N N N 126.285 336.636 191.703 ? ? ? H131 HEA 92  
HEA H132 2H13  H  0 0 N N N 126.376 335.549 192.992 ? ? ? H132 HEA 93  
HEA H14  H14   H  0 1 N N N 128.976 336.235 193.383 ? ? ? H14  HEA 94  
HEA H161 1H16  H  0 0 N N N 130.548 338.098 192.975 ? ? ? H161 HEA 95  
HEA H162 2H16  H  0 0 N N N 129.953 339.501 192.201 ? ? ? H162 HEA 96  
HEA H171 1H17  H  0 0 N N N 129.107 338.594 195.063 ? ? ? H171 HEA 97  
HEA H172 2H17  H  0 0 N N N 130.312 339.758 194.747 ? ? ? H172 HEA 98  
HEA H18  H18   H  0 1 N N N 127.239 340.258 194.112 ? ? ? H18  HEA 99  
HEA H201 1H20  H  0 0 N N N 126.445 342.096 194.434 ? ? ? H201 HEA 100 
HEA H202 2H20  H  0 0 N N N 127.314 343.289 195.288 ? ? ? H202 HEA 101 
HEA H211 1H21  H  0 0 N N N 126.652 344.379 193.252 ? ? ? H211 HEA 102 
HEA H212 2H21  H  0 0 N N N 128.330 344.149 193.078 ? ? ? H212 HEA 103 
HEA H22  H22   H  0 1 N N N 127.575 341.790 191.637 ? ? ? H22  HEA 104 
HEA H241 1H24  H  0 0 N N N 124.791 344.696 190.039 ? ? ? H241 HEA 105 
HEA H242 2H24  H  0 0 N N N 124.699 344.076 191.721 ? ? ? H242 HEA 106 
HEA H243 3H24  H  0 0 N N N 125.940 345.224 191.313 ? ? ? H243 HEA 107 
HEA H251 1H25  H  0 0 N N N 125.946 342.984 188.577 ? ? ? H251 HEA 108 
HEA H252 2H25  H  0 0 N N N 127.634 342.700 189.148 ? ? ? H252 HEA 109 
HEA H253 3H25  H  0 0 N N N 126.421 341.524 189.525 ? ? ? H253 HEA 110 
HEA H261 1H26  H  0 0 N N N 127.813 339.698 191.145 ? ? ? H261 HEA 111 
HEA H262 2H26  H  0 0 N N N 127.519 338.035 190.478 ? ? ? H262 HEA 112 
HEA H263 3H26  H  0 0 N N N 126.541 338.575 191.788 ? ? ? H263 HEA 113 
HEA H271 1H27  H  0 0 N N N 130.077 343.514 195.007 ? ? ? H271 HEA 114 
HEA H272 2H27  H  0 0 N N N 130.164 341.938 195.825 ? ? ? H272 HEA 115 
HEA H273 3H27  H  0 0 N N N 130.638 342.066 194.142 ? ? ? H273 HEA 116 
# 
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 
HEA FE  NA   SING N N 1   
HEA FE  NB   SING N N 2   
HEA FE  NC   SING N N 3   
HEA FE  ND   SING N N 4   
HEA CHA C1A  DOUB Y N 5   
HEA CHA C4D  SING Y N 6   
HEA CHA HHA  SING N N 7   
HEA CHB C4A  DOUB Y N 8   
HEA CHB C1B  SING Y N 9   
HEA CHB HHB  SING N N 10  
HEA CHC C4B  DOUB Y N 11  
HEA CHC C1C  SING Y N 12  
HEA CHC HHC  SING N N 13  
HEA CHD C4C  SING Y N 14  
HEA CHD C1D  DOUB Y N 15  
HEA CHD HHD  SING N N 16  
HEA NA  C1A  SING Y N 17  
HEA NA  C4A  SING Y N 18  
HEA C1A C2A  SING Y N 19  
HEA C2A C3A  DOUB Y N 20  
HEA C2A CAA  SING N N 21  
HEA C3A C4A  SING Y N 22  
HEA C3A CMA  SING N N 23  
HEA CMA OMA  DOUB N N 24  
HEA CMA HMA  SING N N 25  
HEA CAA CBA  SING N N 26  
HEA CAA HAA1 SING N N 27  
HEA CAA HAA2 SING N N 28  
HEA CBA CGA  SING N N 29  
HEA CBA HBA1 SING N N 30  
HEA CBA HBA2 SING N N 31  
HEA CGA O1A  DOUB N N 32  
HEA CGA O2A  SING N N 33  
HEA O2A H2A  SING N N 34  
HEA NB  C1B  DOUB Y N 35  
HEA NB  C4B  SING Y N 36  
HEA C1B C2B  SING N N 37  
HEA C2B C3B  DOUB N N 38  
HEA C2B CMB  SING N N 39  
HEA C3B C4B  SING N N 40  
HEA C3B C11  SING N N 41  
HEA CMB HMB1 SING N N 42  
HEA CMB HMB2 SING N N 43  
HEA CMB HMB3 SING N N 44  
HEA NC  C1C  SING Y N 45  
HEA NC  C4C  SING Y N 46  
HEA C1C C2C  DOUB Y N 47  
HEA C2C C3C  SING Y N 48  
HEA C2C CMC  SING N N 49  
HEA C3C C4C  DOUB Y N 50  
HEA C3C CAC  SING N N 51  
HEA CMC HMC1 SING N N 52  
HEA CMC HMC2 SING N N 53  
HEA CMC HMC3 SING N N 54  
HEA CAC CBC  DOUB N N 55  
HEA CAC HAC  SING N N 56  
HEA CBC HBC1 SING N N 57  
HEA CBC HBC2 SING N N 58  
HEA ND  C1D  SING Y N 59  
HEA ND  C4D  DOUB Y N 60  
HEA C1D C2D  SING N N 61  
HEA C2D C3D  DOUB N N 62  
HEA C2D CMD  SING N N 63  
HEA C3D C4D  SING N N 64  
HEA C3D CAD  SING N N 65  
HEA CMD HMD1 SING N N 66  
HEA CMD HMD2 SING N N 67  
HEA CMD HMD3 SING N N 68  
HEA CAD CBD  SING N N 69  
HEA CAD HAD1 SING N N 70  
HEA CAD HAD2 SING N N 71  
HEA CBD CGD  SING N N 72  
HEA CBD HBD1 SING N N 73  
HEA CBD HBD2 SING N N 74  
HEA CGD O1D  DOUB N N 75  
HEA CGD O2D  SING N N 76  
HEA O2D H2D  SING N N 77  
HEA C11 O11  SING N N 78  
HEA C11 C12  SING N N 79  
HEA C11 H11  SING N N 80  
HEA O11 HO1  SING N N 81  
HEA C12 C13  SING N N 82  
HEA C12 H121 SING N N 83  
HEA C12 H122 SING N N 84  
HEA C13 C14  SING N N 85  
HEA C13 H131 SING N N 86  
HEA C13 H132 SING N N 87  
HEA C14 C15  DOUB N E 88  
HEA C14 H14  SING N N 89  
HEA C15 C16  SING N N 90  
HEA C15 C26  SING N N 91  
HEA C16 C17  SING N N 92  
HEA C16 H161 SING N N 93  
HEA C16 H162 SING N N 94  
HEA C17 C18  SING N N 95  
HEA C17 H171 SING N N 96  
HEA C17 H172 SING N N 97  
HEA C18 C19  DOUB N E 98  
HEA C18 H18  SING N N 99  
HEA C19 C20  SING N N 100 
HEA C19 C27  SING N N 101 
HEA C20 C21  SING N N 102 
HEA C20 H201 SING N N 103 
HEA C20 H202 SING N N 104 
HEA C21 C22  SING N N 105 
HEA C21 H211 SING N N 106 
HEA C21 H212 SING N N 107 
HEA C22 C23  DOUB N N 108 
HEA C22 H22  SING N N 109 
HEA C23 C24  SING N N 110 
HEA C23 C25  SING N N 111 
HEA C24 H241 SING N N 112 
HEA C24 H242 SING N N 113 
HEA C24 H243 SING N N 114 
HEA C25 H251 SING N N 115 
HEA C25 H252 SING N N 116 
HEA C25 H253 SING N N 117 
HEA C26 H261 SING N N 118 
HEA C26 H262 SING N N 119 
HEA C26 H263 SING N N 120 
HEA C27 H271 SING N N 121 
HEA C27 H272 SING N N 122 
HEA C27 H273 SING N N 123 
# 
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 
HEA InChI            InChI                1.02b 
;InChI=1/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1/fC49H56N4O6.Fe/h56,58H;/q-2;m/rC49H56FeN4O6/c1-9-34-31(6)39-25-45-49(46(56)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40-24-44-37(27-55)36(20-22-48(59)60)43-26-42-35(19-21-47(57)58)32(7)38-23-41(34)51(39)50(52(38)42,53(40)45)54(43)44/h9,13,15,17,23-27,46,56H,1,10-12,14,16,18-22H2,2-8H3,(H,57,58)(H,59,60)/b29-15+,30-17+/t46-/m0/s1/f/h57,59H
;
HEA InChIKey         InChI                1.02b ZGGYGTCPXNDTRV-MCQACSKJDS 
HEA SMILES_CANONICAL CACTVS               3.341 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O 
HEA SMILES           CACTVS               3.341 CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O 
HEA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)[C@H](CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)O)C)CCC(=O)O)C 
HEA SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C 
# 
