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 2011-06-04 _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 # 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 HCO FE FE FE 0 0 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 21.569 24.693 27.446 -2.539 0.147 0.058 CHA HCO 2 HCO CHB CHB C 0 1 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 28.324 24.884 27.990 4.214 -0.307 0.412 CHC HCO 4 HCO CHD CHD C 0 1 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 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 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 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 23.398 25.185 28.983 -0.531 -1.279 -0.259 ND HCO 9 HCO C1A C1A C 0 1 Y 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 21.743 23.455 25.314 -2.337 2.567 -0.222 C2A HCO 11 HCO C3A C3A C 0 1 Y 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 23.906 23.119 25.349 -0.147 2.735 0.102 C4A HCO 13 HCO CMA CMA C 0 1 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 20.233 23.433 24.848 -3.797 2.873 -0.433 CAA HCO 15 HCO CBA CBA C 0 1 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 17.889 22.617 25.281 -5.600 3.028 -2.128 CGA HCO 17 HCO O1A O1A O 0 1 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 17.478 23.646 24.685 -6.129 2.959 -3.360 O2A HCO 19 HCO C1B C1B C 0 1 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 27.764 22.853 25.098 3.205 2.998 1.428 C2B HCO 21 HCO C3B C3B C 0 1 N N S 28.603 23.589 25.866 4.142 1.849 1.662 C3B HCO 22 HCO C4B C4B C 0 1 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 28.034 21.890 23.882 3.424 4.440 1.798 CMB HCO 24 HCO CAB CAB C 0 1 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 30.799 22.192 26.143 6.557 2.034 1.987 CBB HCO 26 HCO OAB OAB O 0 1 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 27.623 25.365 29.085 3.516 -1.301 -0.418 C1C HCO 28 HCO C2C C2C C 0 1 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 27.186 26.009 31.178 3.157 -3.083 -1.791 C3C HCO 30 HCO C4C C4C C 0 1 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 29.674 26.093 30.434 5.668 -2.536 -0.986 CMC HCO 32 HCO CAC CAC C 0 1 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 27.828 27.844 32.881 3.415 -5.390 -2.536 CBC HCO 34 HCO C1D C1D C 0 1 Y 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 22.154 26.022 30.787 -1.571 -3.281 -0.172 C2D HCO 36 HCO C3D C3D C 0 1 Y 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 22.075 25.257 28.664 -1.874 -1.082 -0.022 C4D HCO 38 HCO CMD CMD C 0 1 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 19.780 26.036 29.711 -3.899 -2.535 0.661 CAD HCO 40 HCO CBD CBD C 0 1 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 18.176 27.981 30.252 -5.303 -2.860 2.680 CGD HCO 42 HCO O1D O1D O 0 1 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 17.690 27.308 31.166 -5.544 -2.979 3.995 O2D HCO 44 HCO HHA HHA H 0 1 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 25.300 22.023 24.125 1.118 4.394 0.539 HHB HCO 46 HCO HHC HHC H 0 1 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 24.479 26.311 31.945 0.629 -4.212 -1.686 HHD HCO 48 HCO HMA1 1HMA H 0 0 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 21.824 21.404 23.351 -1.088 5.465 0.508 HMA2 HCO 50 HCO HMA3 3HMA H 0 0 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 19.777 24.446 24.939 -4.401 2.180 0.152 HAA1 HCO 52 HCO HAA2 2HAA H 0 0 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 19.704 21.353 25.331 -3.535 3.415 -2.502 HBA1 HCO 54 HCO HBA2 2HBA H 0 0 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 16.555 23.784 24.503 -7.066 3.155 -3.496 H2A HCO 56 HCO H3B3 3H3B H 0 0 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 29.060 21.659 23.513 3.912 4.957 0.972 HMB1 HCO 58 HCO HMB2 2HMB H 0 0 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 27.444 22.270 23.015 4.055 4.495 2.685 HMB3 HCO 60 HCO HBB1 1HBB H 0 0 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 31.899 22.165 26.073 7.552 2.275 1.643 HBB2 HCO 62 HCO H3C3 3H3C H 0 0 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 30.084 26.516 31.380 6.142 -1.783 -0.357 HMC1 HCO 64 HCO HMC2 2HMC H 0 0 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 30.037 26.705 29.576 6.081 -2.481 -1.993 HMC3 HCO 66 HCO HAC HAC H 0 1 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 28.238 28.488 32.085 3.365 -5.023 -3.550 HBC1 HCO 68 HCO HBC2 2HBC H 0 0 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 20.905 26.930 32.542 -1.485 -5.197 0.758 HMD1 HCO 70 HCO HMD2 2HMD H 0 0 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 22.514 27.623 32.156 -1.208 -5.211 -1.000 HMD3 HCO 72 HCO HAD1 1HAD H 0 0 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 19.279 25.537 30.573 -4.289 -3.460 0.237 HAD2 HCO 74 HCO HBD1 1HBD H 0 0 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 19.568 27.950 28.620 -3.506 -1.710 2.612 HBD2 HCO 76 HCO H2D H2D H 0 1 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 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 # 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 HCO "SYSTEMATIC NAME" ACDLabs 10.04 "{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 #