data_HCO
# 
_chem_comp.id                                    HCO 
_chem_comp.name                                  "2-ACETYL-PROTOPORPHYRIN IX" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H34 Fe N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-15 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        634.503 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HCO 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1QYZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
HCO FE   FE    FE 0 0 N N N N N N 24.967 24.554 27.824 0.873  -0.014 -0.164 FE   HCO 1  
HCO CHA  CHA   C  0 1 N N N N N N 21.569 24.693 27.446 -2.539 0.147  0.058  CHA  HCO 2  
HCO CHB  CHB   C  0 1 N N N N N N 25.218 22.727 24.971 1.025  3.323  0.485  CHB  HCO 3  
HCO CHC  CHC   C  0 1 N N N N N N 28.324 24.884 27.990 4.214  -0.307 0.412  CHC  HCO 4  
HCO CHD  CHD   C  0 1 N N N N N N 24.643 25.931 30.923 0.718  -3.255 -1.208 CHD  HCO 5  
HCO NA   "N A" N  0 1 Y N N N N N 23.665 23.829 26.503 -0.393 1.379  -0.030 NA   HCO 6  
HCO NB   "N B" N  0 1 N N N N N N 26.510 23.885 26.733 2.228  1.116  0.523  NB   HCO 7  
HCO NC   "N C" N  0 1 N N N N N N 26.228 25.363 29.171 2.134  -1.355 -0.602 NC   HCO 8  
HCO ND   "N D" N  0 1 Y N N N N N 23.398 25.185 28.983 -0.531 -1.279 -0.259 ND   HCO 9  
HCO C1A  C1A   C  0 1 Y N N N N N 22.251 24.022 26.458 -1.774 1.284  -0.032 C1A  HCO 10 
HCO C2A  C2A   C  0 1 Y N N N N N 21.743 23.455 25.314 -2.337 2.567  -0.222 C2A  HCO 11 
HCO C3A  C3A   C  0 1 Y N N N N N 22.745 22.782 24.645 -1.328 3.460  -0.178 C3A  HCO 12 
HCO C4A  C4A   C  0 1 Y N N N N N 23.906 23.119 25.349 -0.147 2.735  0.102  C4A  HCO 13 
HCO CMA  CMA   C  0 1 N N N N N N 22.680 22.117 23.295 -1.431 4.948  -0.388 CMA  HCO 14 
HCO CAA  CAA   C  0 1 N N N N N N 20.233 23.433 24.848 -3.797 2.873  -0.433 CAA  HCO 15 
HCO CBA  CBA   C  0 1 N N N N N N 19.385 22.393 25.575 -4.140 2.722  -1.917 CBA  HCO 16 
HCO CGA  CGA   C  0 1 N N N N N N 17.889 22.617 25.281 -5.600 3.028  -2.128 CGA  HCO 17 
HCO O1A  O1A   O  0 1 N N N N N N 17.104 21.814 25.747 -6.295 3.335  -1.189 O1A  HCO 18 
HCO O2A  O2A   O  0 1 N N N N N N 17.478 23.646 24.685 -6.129 2.959  -3.360 O2A  HCO 19 
HCO C1B  C1B   C  0 1 N N N N N N 26.434 23.152 25.575 2.118  2.480  0.814  C1B  HCO 20 
HCO C2B  C2B   C  0 1 N N N N N N 27.764 22.853 25.098 3.205  2.998  1.428  C2B  HCO 21 
HCO C3B  C3B   C  0 1 N N S N N N 28.603 23.589 25.866 4.142  1.849  1.662  C3B  HCO 22 
HCO C4B  C4B   C  0 1 N N N N N N 27.853 24.141 26.896 3.535  0.762  0.797  C4B  HCO 23 
HCO CMB  CMB   C  0 1 N N N N N N 28.034 21.890 23.882 3.424  4.440  1.798  CMB  HCO 24 
HCO CAB  CAB   C  0 1 N N N N N N 30.120 23.553 25.770 5.526  2.185  1.182  CAB  HCO 25 
HCO CBB  CBB   C  0 1 N N N N N N 30.799 22.192 26.143 6.557  2.034  1.987  CBB  HCO 26 
HCO OAB  OAB   O  0 1 N N N N N N 30.524 24.982 25.808 5.714  2.645  -0.081 OAB  HCO 27 
HCO C1C  C1C   C  0 1 N N N N N N 27.623 25.365 29.085 3.516  -1.301 -0.418 C1C  HCO 28 
HCO C2C  C2C   C  0 1 N N N N N N 28.154 25.913 30.311 4.186  -2.287 -1.036 C2C  HCO 29 
HCO C3C  C3C   C  0 1 N N R N N N 27.186 26.009 31.178 3.157  -3.083 -1.791 C3C  HCO 30 
HCO C4C  C4C   C  0 1 N N N N N N 25.997 25.758 30.497 1.868  -2.585 -1.174 C4C  HCO 31 
HCO CMC  CMC   C  0 1 N N N N N N 29.674 26.093 30.434 5.668  -2.536 -0.986 CMC  HCO 32 
HCO CAC  CAC   C  0 1 N N N N N N 27.190 26.429 32.643 3.328  -4.553 -1.532 CAC  HCO 33 
HCO CBC  CBC   C  0 1 N N N N N N 27.828 27.844 32.881 3.415  -5.390 -2.536 CBC  HCO 34 
HCO C1D  C1D   C  0 1 Y N N N N N 23.462 25.702 30.268 -0.423 -2.613 -0.559 C1D  HCO 35 
HCO C2D  C2D   C  0 1 Y N N N N N 22.154 26.022 30.787 -1.571 -3.281 -0.172 C2D  HCO 36 
HCO C3D  C3D   C  0 1 Y N N N N N 21.300 25.800 29.708 -2.494 -2.311 0.170  C3D  HCO 37 
HCO C4D  C4D   C  0 1 Y N N N N N 22.075 25.257 28.664 -1.874 -1.082 -0.022 C4D  HCO 38 
HCO CMD  CMD   C  0 1 N N N N N N 21.916 26.683 32.141 -1.794 -4.769 -0.195 CMD  HCO 39 
HCO CAD  CAD   C  0 1 N N N N N N 19.780 26.036 29.711 -3.899 -2.535 0.661  CAD  HCO 40 
HCO CBD  CBD   C  0 1 N N N N N N 19.482 27.573 29.666 -3.896 -2.635 2.188  CBD  HCO 41 
HCO CGD  CGD   C  0 1 N N N N N N 18.176 27.981 30.252 -5.303 -2.860 2.680  CGD  HCO 42 
HCO O1D  O1D   O  0 1 N N N N N N 17.401 28.683 29.414 -6.215 -2.932 1.890  O1D  HCO 43 
HCO O2D  O2D   O  0 1 N N N N N N 17.690 27.308 31.166 -5.544 -2.979 3.995  O2D  HCO 44 
HCO HHA  HHA   H  0 1 N N N N N N 20.490 24.790 27.237 -3.606 0.198  0.184  HHA  HCO 45 
HCO HHB  HHB   H  0 1 N N N N N N 25.300 22.023 24.125 1.118  4.394  0.539  HHB  HCO 46 
HCO HHC  HHC   H  0 1 N N N N N N 29.400 25.124 27.989 5.243  -0.446 0.695  HHC  HCO 47 
HCO HHD  HHD   H  0 1 N N N N N N 24.479 26.311 31.945 0.629  -4.212 -1.686 HHD  HCO 48 
HCO HMA1 1HMA  H  0 0 N N N N N N 23.489 21.573 22.754 -2.468 5.215  -0.588 HMA1 HCO 49 
HCO HMA2 2HMA  H  0 0 N N N N N N 21.824 21.404 23.351 -1.088 5.465  0.508  HMA2 HCO 50 
HCO HMA3 3HMA  H  0 0 N N N N N N 22.322 22.902 22.589 -0.811 5.239  -1.236 HMA3 HCO 51 
HCO HAA1 1HAA  H  0 0 N N N N N N 19.777 24.446 24.939 -4.401 2.180  0.152  HAA1 HCO 52 
HCO HAA2 2HAA  H  0 0 N N N N N N 20.163 23.296 23.743 -4.004 3.894  -0.114 HAA2 HCO 53 
HCO HBA1 1HBA  H  0 0 N N N N N N 19.704 21.353 25.331 -3.535 3.415  -2.502 HBA1 HCO 54 
HCO HBA2 2HBA  H  0 0 N N N N N N 19.595 22.378 26.670 -3.932 1.701  -2.235 HBA2 HCO 55 
HCO H2A  H2A   H  0 1 N N N N N N 16.555 23.784 24.503 -7.066 3.155  -3.496 H2A  HCO 56 
HCO H3B3 3H3B  H  0 0 N N N N N N 29.298 24.317 25.386 4.150  1.553  2.703  H3B3 HCO 57 
HCO HMB1 1HMB  H  0 0 N N N N N N 29.060 21.659 23.513 3.912  4.957  0.972  HMB1 HCO 58 
HCO HMB2 2HMB  H  0 0 N N N N N N 27.531 20.920 24.103 2.463  4.912  2.005  HMB2 HCO 59 
HCO HMB3 3HMB  H  0 0 N N N N N N 27.444 22.270 23.015 4.055  4.495  2.685  HMB3 HCO 60 
HCO HBB1 1HBB  H  0 0 N N N N N N 30.499 21.130 26.114 6.408  1.668  2.992  HBB1 HCO 61 
HCO HBB2 2HBB  H  0 0 N N N N N N 31.899 22.165 26.073 7.552  2.275  1.643  HBB2 HCO 62 
HCO H3C3 3H3C  H  0 0 N N N N N N 27.728 25.900 32.146 3.188  -2.864 -2.850 H3C3 HCO 63 
HCO HMC1 1HMC  H  0 0 N N N N N N 30.084 26.516 31.380 6.142  -1.783 -0.357 HMC1 HCO 64 
HCO HMC2 2HMC  H  0 0 N N N N N N 30.172 25.117 30.227 5.856  -3.527 -0.571 HMC2 HCO 65 
HCO HMC3 3HMC  H  0 0 N N N N N N 30.037 26.705 29.576 6.081  -2.481 -1.993 HMC3 HCO 66 
HCO HAC  HAC   H  0 1 N N N N N N 26.779 25.784 33.438 3.378  -4.920 -0.517 HAC  HCO 67 
HCO HBC1 1HBC  H  0 0 N N N N N N 28.238 28.488 32.085 3.365  -5.023 -3.550 HBC1 HCO 68 
HCO HBC2 2HBC  H  0 0 N N N N N N 27.830 28.148 33.941 3.538  -6.447 -2.349 HBC2 HCO 69 
HCO HMD1 1HMD  H  0 0 N N N N N N 20.905 26.930 32.542 -1.485 -5.197 0.758  HMD1 HCO 70 
HCO HMD2 2HMD  H  0 0 N N N N N N 22.428 26.055 32.907 -2.852 -4.975 -0.360 HMD2 HCO 71 
HCO HMD3 3HMD  H  0 0 N N N N N N 22.514 27.623 32.156 -1.208 -5.211 -1.000 HMD3 HCO 72 
HCO HAD1 1HAD  H  0 0 N N N N N N 19.268 25.485 28.887 -4.529 -1.700 0.353  HAD1 HCO 73 
HCO HAD2 2HAD  H  0 0 N N N N N N 19.279 25.537 30.573 -4.289 -3.460 0.237  HAD2 HCO 74 
HCO HBD1 1HBD  H  0 0 N N N N N N 20.312 28.139 30.147 -3.267 -3.470 2.496  HBD1 HCO 75 
HCO HBD2 2HBD  H  0 0 N N N N N N 19.568 27.950 28.620 -3.506 -1.710 2.612  HBD2 HCO 76 
HCO H2D  H2D   H  0 1 N N N N N N 16.856 27.568 31.540 -6.446 -3.123 4.310  H2D  HCO 77 
HCO HO1  HO1   H  0 1 N N N N N N 30.610 25.263 26.711 ?      ?      ?      HO1  HCO 78 
# 
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 
HCO FE  NA   SING N N 1  
HCO FE  NB   SING N N 2  
HCO FE  NC   SING N N 3  
HCO FE  ND   SING N N 4  
HCO CHA C1A  DOUB N N 5  
HCO CHA C4D  SING N N 6  
HCO CHA HHA  SING N N 7  
HCO CHB C4A  DOUB N N 8  
HCO CHB C1B  SING N N 9  
HCO CHB HHB  SING N N 10 
HCO CHC C4B  DOUB N N 11 
HCO CHC C1C  SING N N 12 
HCO CHC HHC  SING N N 13 
HCO CHD C4C  DOUB N N 14 
HCO CHD C1D  SING N N 15 
HCO CHD HHD  SING N N 16 
HCO NA  C1A  SING Y N 17 
HCO NA  C4A  SING Y N 18 
HCO NB  C1B  SING N N 19 
HCO NB  C4B  SING N N 20 
HCO NC  C1C  SING N N 21 
HCO NC  C4C  SING N N 22 
HCO ND  C1D  SING Y N 23 
HCO ND  C4D  SING Y N 24 
HCO C1A C2A  SING Y N 25 
HCO C2A C3A  DOUB Y N 26 
HCO C2A CAA  SING N N 27 
HCO C3A C4A  SING Y N 28 
HCO C3A CMA  SING N N 29 
HCO CMA HMA1 SING N N 30 
HCO CMA HMA2 SING N N 31 
HCO CMA HMA3 SING N N 32 
HCO CAA CBA  SING N N 33 
HCO CAA HAA1 SING N N 34 
HCO CAA HAA2 SING N N 35 
HCO CBA CGA  SING N N 36 
HCO CBA HBA1 SING N N 37 
HCO CBA HBA2 SING N N 38 
HCO CGA O1A  DOUB N N 39 
HCO CGA O2A  SING N N 40 
HCO O2A H2A  SING N N 41 
HCO C1B C2B  DOUB N N 42 
HCO C2B C3B  SING N N 43 
HCO C2B CMB  SING N N 44 
HCO C3B C4B  SING N N 45 
HCO C3B CAB  SING N N 46 
HCO C3B H3B3 SING N N 47 
HCO CMB HMB1 SING N N 48 
HCO CMB HMB2 SING N N 49 
HCO CMB HMB3 SING N N 50 
HCO CAB CBB  DOUB N N 51 
HCO CAB OAB  SING N N 52 
HCO CBB HBB1 SING N N 53 
HCO CBB HBB2 SING N N 54 
HCO C1C C2C  DOUB N N 55 
HCO C2C C3C  SING N N 56 
HCO C2C CMC  SING N N 57 
HCO C3C C4C  SING N N 58 
HCO C3C CAC  SING N N 59 
HCO C3C H3C3 SING N N 60 
HCO CMC HMC1 SING N N 61 
HCO CMC HMC2 SING N N 62 
HCO CMC HMC3 SING N N 63 
HCO CAC CBC  DOUB N N 64 
HCO CAC HAC  SING N N 65 
HCO CBC HBC1 SING N N 66 
HCO CBC HBC2 SING N N 67 
HCO C1D C2D  DOUB Y N 68 
HCO C2D C3D  SING Y N 69 
HCO C2D CMD  SING N N 70 
HCO C3D C4D  DOUB Y N 71 
HCO C3D CAD  SING N N 72 
HCO CMD HMD1 SING N N 73 
HCO CMD HMD2 SING N N 74 
HCO CMD HMD3 SING N N 75 
HCO CAD CBD  SING N N 76 
HCO CAD HAD1 SING N N 77 
HCO CAD HAD2 SING N N 78 
HCO CBD CGD  SING N N 79 
HCO CBD HBD1 SING N N 80 
HCO CBD HBD2 SING N N 81 
HCO CGD O1D  DOUB N N 82 
HCO CGD O2D  SING N N 83 
HCO O2D H2D  SING N N 84 
HCO HO1 OAB  SING N N 85 
# 
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 
HCO SMILES           ACDLabs              10.04 "O=C(O)CCC1=C(C2=CC4=C(C(C3=CC5=C(C)C(\C=C)C6=Cc8c(c(c7C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)C(\O)=C)C)C"                                                                                                                                                                          
HCO SMILES_CANONICAL CACTVS               3.341 "CC1=C2C=C3[C@@H](C(O)=C)C(=C4C=C5N6C(=Cc7n8c(C=C([C@@H]1C=C)N2[Fe@]68N34)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O)C"                                                                                                                                                                     
HCO SMILES           CACTVS               3.341 "CC1=C2C=C3[CH](C(O)=C)C(=C4C=C5N6C(=Cc7n8c(C=C([CH]1C=C)N2[Fe]68N34)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O)C"                                                                                                                                                                          
HCO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C)C)C(=C)O)C)C)CCC(=O)O"                                                                                                                                                                            
HCO SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C)C)C(=C)O)C)C)CCC(=O)O"                                                                                                                                                                            
HCO InChI            InChI                1.03  "InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26;/h7,12-15,21,34,39H,1,6,8-11H2,2-5H3,(H,40,41)(H,42,43);/q-4;+4/b24-12-,28-13-,29-15-,31-14-;/t21-,34-;/m1./s1" 
HCO InChIKey         InChI                1.03  JCECKEHNPXVLGS-SJHVGCKASA-N                                                                                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           HCO 
_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'-[(7R,12S)-7-ethenyl-12-(1-hydroxyethenyl)-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}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 
HCO "Create component"  2003-09-15 RCSB 
HCO "Modify descriptor" 2011-06-04 RCSB 
HCO "Modify PCM"        2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 HCO CYS None Heme/heme-like "Amino-acid side chain" "Any position" CAC SG ? ? 
2 HCO CYS None Heme/heme-like "Amino-acid side chain" "Any position" CBB SG ? ? 
# 
