data_HIF # _chem_comp.id HIF _chem_comp.name "FE(III)-(4-MESOPORPHYRINONE)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H36 Fe N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FE-MESOPONE; (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO-PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-01-22 _chem_comp.pdbx_modified_date 2023-09-23 _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 636.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HIF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1KOK _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 HIF FE FE FE 0 0 N N N 28.242 92.452 52.235 ? ? ? FE HIF 1 HIF NA "N A" N 0 1 N N N 29.204 94.137 51.722 ? ? ? NA HIF 2 HIF NB "N B" N 0 1 Y N N 29.362 92.349 53.893 ? ? ? NB HIF 3 HIF NC "N C" N 0 1 N N N 27.175 90.892 52.865 ? ? ? NC HIF 4 HIF ND "N D" N 0 1 N N R 27.073 92.619 50.615 ? ? ? ND HIF 5 HIF C1A C1A C 0 1 N N N 28.990 94.908 50.585 ? ? ? C1A HIF 6 HIF CHA CHA C 0 1 N N N 28.075 94.620 49.568 ? ? ? CHA HIF 7 HIF C4D C4D C 0 1 N N N 27.217 93.528 49.563 ? ? ? C4D HIF 8 HIF C1B C1B C 0 1 Y N N 30.339 93.251 54.318 ? ? ? C1B HIF 9 HIF CHB CHB C 0 1 N N N 30.714 94.419 53.666 ? ? ? CHB HIF 10 HIF C4A C4A C 0 1 N N N 30.190 94.821 52.443 ? ? ? C4A HIF 11 HIF C1C C1C C 0 1 N N N 27.471 90.062 53.948 ? ? ? C1C HIF 12 HIF CHC CHC C 0 1 N N N 28.478 90.259 54.879 ? ? ? CHC HIF 13 HIF C4B C4B C 0 1 Y N N 29.354 91.336 54.867 ? ? ? C4B HIF 14 HIF C1D C1D C 0 1 N N N 26.021 91.780 50.245 ? ? ? C1D HIF 15 HIF CHD CHD C 0 1 N N N 25.469 90.770 51.045 ? ? ? CHD HIF 16 HIF C4C C4C C 0 1 N N N 26.010 90.402 52.274 ? ? ? C4C HIF 17 HIF C2A C2A C 0 1 N N N 29.840 96.079 50.610 ? ? ? C2A HIF 18 HIF CAA CAA C 0 1 N N N 29.876 97.174 49.550 ? ? ? CAA HIF 19 HIF C3A C3A C 0 1 N N N 30.587 96.022 51.742 ? ? ? C3A HIF 20 HIF CMA CMA C 0 1 N N N 31.671 97.010 52.162 ? ? ? CMA HIF 21 HIF CBA CBA C 0 1 N N N 28.699 98.134 49.635 ? ? ? CBA HIF 22 HIF CGA CGA C 0 1 N N N 28.695 99.130 48.497 ? ? ? CGA HIF 23 HIF O1A O1A O 0 1 N N N 29.724 99.812 48.310 ? ? ? O1A HIF 24 HIF O2A O2A O 0 1 N N N 27.668 99.229 47.792 ? ? ? O2A HIF 25 HIF C2B C2B C 0 1 Y N N 30.972 92.771 55.537 ? ? ? C2B HIF 26 HIF CMB CMB C 0 1 N N N 32.087 93.484 56.293 ? ? ? CMB HIF 27 HIF C3B C3B C 0 1 Y N N 30.366 91.595 55.886 ? ? ? C3B HIF 28 HIF CAB CAB C 0 1 N N N 30.661 90.792 56.995 ? ? ? CAB HIF 29 HIF CBB CBB C 0 1 N N N 31.981 90.197 57.212 ? ? ? CBB HIF 30 HIF C2C C2C C 0 1 N N S 26.533 88.809 53.937 ? ? ? C2C HIF 31 HIF CAC CAC C 0 1 N N N 27.171 87.608 53.429 ? ? ? CAC HIF 32 HIF CBC CBC C 0 1 N N N 27.942 87.658 52.162 ? ? ? CBC HIF 33 HIF CIF CIF C 0 1 N N N 25.912 88.523 55.449 ? ? ? CIF HIF 34 HIF C3C C3C C 0 1 N N N 25.345 89.179 52.965 ? ? ? C3C HIF 35 HIF OMC OMC O 0 1 N N N 24.357 88.615 52.743 ? ? ? OMC HIF 36 HIF C2D C2D C 0 1 N N N 25.607 92.091 48.884 ? ? ? C2D HIF 37 HIF CMD CMD C 0 1 N N N 24.579 91.294 48.087 ? ? ? CMD HIF 38 HIF C3D C3D C 0 1 N N N 26.330 93.172 48.461 ? ? ? C3D HIF 39 HIF CAD CAD C 0 1 N N N 26.255 93.844 47.084 ? ? ? CAD HIF 40 HIF CBD CBD C 0 1 N N N 25.357 95.076 47.140 ? ? ? CBD HIF 41 HIF CGD CGD C 0 1 N N N 25.207 95.774 45.800 ? ? ? CGD HIF 42 HIF O1D O1D O 0 1 N N N 24.510 96.812 45.756 ? ? ? O1D HIF 43 HIF O2D O2D O 0 1 N N N 25.774 95.290 44.794 ? ? ? O2D HIF 44 HIF HHA HHA H 0 1 N N N 28.032 95.295 48.726 ? ? ? HHA HIF 45 HIF HHB HHB H 0 1 N N N 31.454 95.050 54.136 ? ? ? HHB HIF 46 HIF HHC HHC H 0 1 N N N 28.589 89.527 55.665 ? ? ? HHC HIF 47 HIF HHD HHD H 0 1 N N N 24.587 90.256 50.693 ? ? ? HHD HIF 48 HIF HAA1 HAA1 H 0 0 N N N 30.805 97.749 49.674 ? ? ? HAA1 HIF 49 HIF HAA2 HAA2 H 0 0 N N N 29.868 96.699 48.558 ? ? ? HAA2 HIF 50 HIF HMA1 HMA1 H 0 0 N N N 31.736 97.821 51.421 ? ? ? HMA1 HIF 51 HIF HMA2 HMA2 H 0 0 N N N 31.421 97.432 53.147 ? ? ? HMA2 HIF 52 HIF HMA3 HMA3 H 0 0 N N N 32.638 96.490 52.221 ? ? ? HMA3 HIF 53 HIF HBA1 HBA1 H 0 0 N N N 27.765 97.554 49.602 ? ? ? HBA1 HIF 54 HIF HBA2 HBA2 H 0 0 N N N 28.757 98.683 50.587 ? ? ? HBA2 HIF 55 HIF H2A H2A H 0 1 N N N 27.807 99.886 47.120 ? ? ? H2A HIF 56 HIF HMB1 HMB1 H 0 0 N N N 31.649 94.171 57.032 ? ? ? HMB1 HIF 57 HIF HMB2 HMB2 H 0 0 N N N 32.713 92.741 56.810 ? ? ? HMB2 HIF 58 HIF HMB3 HMB3 H 0 0 N N N 32.705 94.054 55.583 ? ? ? HMB3 HIF 59 HIF HAB1 HAB1 H 0 0 N N N 30.456 91.410 57.882 ? ? ? HAB1 HIF 60 HIF HAB2 HAB2 H 0 0 N N N 29.951 89.953 56.961 ? ? ? HAB2 HIF 61 HIF HBB1 HBB1 H 0 0 N N N 31.971 89.612 58.143 ? ? ? HBB1 HIF 62 HIF HBB2 HBB2 H 0 0 N N N 32.229 89.537 56.367 ? ? ? HBB2 HIF 63 HIF HBB3 HBB3 H 0 0 N N N 32.735 90.995 57.288 ? ? ? HBB3 HIF 64 HIF HAC1 HAC1 H 0 0 N N N 27.865 87.262 54.210 ? ? ? HAC1 HIF 65 HIF HAC2 HAC2 H 0 0 N N N 26.376 86.861 53.288 ? ? ? HAC2 HIF 66 HIF HBC1 HBC1 H 0 0 N N N 28.348 86.660 51.940 ? ? ? HBC1 HIF 67 HIF HBC2 HBC2 H 0 0 N N N 27.280 87.975 51.343 ? ? ? HBC2 HIF 68 HIF HBC3 HBC3 H 0 0 N N N 28.769 88.376 52.264 ? ? ? HBC3 HIF 69 HIF HIF1 HIF1 H 0 0 N N N 25.257 87.640 55.416 ? ? ? HIF1 HIF 70 HIF HIF2 HIF2 H 0 0 N N N 26.736 88.343 56.155 ? ? ? HIF2 HIF 71 HIF HIF3 HIF3 H 0 0 N N N 25.331 89.397 55.778 ? ? ? HIF3 HIF 72 HIF HMD1 HMD1 H 0 0 N N N 24.456 91.745 47.092 ? ? ? HMD1 HIF 73 HIF HMD2 HMD2 H 0 0 N N N 24.925 90.255 47.978 ? ? ? HMD2 HIF 74 HIF HMD3 HMD3 H 0 0 N N N 23.615 91.306 48.617 ? ? ? HMD3 HIF 75 HIF HAD1 HAD1 H 0 0 N N N 27.266 94.146 46.773 ? ? ? HAD1 HIF 76 HIF HAD2 HAD2 H 0 0 N N N 25.845 93.130 46.354 ? ? ? HAD2 HIF 77 HIF HBD1 HBD1 H 0 0 N N N 24.360 94.765 47.485 ? ? ? HBD1 HIF 78 HIF HBD2 HBD2 H 0 0 N N N 25.788 95.789 47.858 ? ? ? HBD2 HIF 79 HIF H2D H2D H 0 1 N N N 25.586 95.829 44.034 ? ? ? H2D HIF 80 # 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 HIF FE NA SING N N 1 HIF FE NB SING N N 2 HIF FE NC SING N N 3 HIF FE ND SING N N 4 HIF NA C1A DOUB N N 5 HIF NA C4A SING N N 6 HIF NB C1B SING Y N 7 HIF NB C4B SING Y N 8 HIF NC C1C SING N N 9 HIF NC C4C DOUB N N 10 HIF ND C4D SING N N 11 HIF ND C1D SING N N 12 HIF C1A CHA SING N N 13 HIF C1A C2A SING N N 14 HIF CHA C4D DOUB N N 15 HIF CHA HHA SING N N 16 HIF C4D C3D SING N N 17 HIF C1B CHB SING N N 18 HIF C1B C2B DOUB Y N 19 HIF CHB C4A DOUB N N 20 HIF CHB HHB SING N N 21 HIF C4A C3A SING N N 22 HIF C1C CHC DOUB N N 23 HIF C1C C2C SING N N 24 HIF CHC C4B SING N N 25 HIF CHC HHC SING N N 26 HIF C4B C3B DOUB Y N 27 HIF C1D CHD DOUB N N 28 HIF C1D C2D SING N N 29 HIF CHD C4C SING N N 30 HIF CHD HHD SING N N 31 HIF C4C C3C SING N N 32 HIF C2A CAA SING N N 33 HIF C2A C3A DOUB N N 34 HIF CAA CBA SING N N 35 HIF CAA HAA1 SING N N 36 HIF CAA HAA2 SING N N 37 HIF C3A CMA SING N N 38 HIF CMA HMA1 SING N N 39 HIF CMA HMA2 SING N N 40 HIF CMA HMA3 SING N N 41 HIF CBA CGA SING N N 42 HIF CBA HBA1 SING N N 43 HIF CBA HBA2 SING N N 44 HIF CGA O1A DOUB N N 45 HIF CGA O2A SING N N 46 HIF O2A H2A SING N N 47 HIF C2B CMB SING N N 48 HIF C2B C3B SING Y N 49 HIF CMB HMB1 SING N N 50 HIF CMB HMB2 SING N N 51 HIF CMB HMB3 SING N N 52 HIF C3B CAB SING N N 53 HIF CAB CBB SING N N 54 HIF CAB HAB1 SING N N 55 HIF CAB HAB2 SING N N 56 HIF CBB HBB1 SING N N 57 HIF CBB HBB2 SING N N 58 HIF CBB HBB3 SING N N 59 HIF C2C CAC SING N N 60 HIF C2C CIF SING N N 61 HIF C2C C3C SING N N 62 HIF CAC CBC SING N N 63 HIF CAC HAC1 SING N N 64 HIF CAC HAC2 SING N N 65 HIF CBC HBC1 SING N N 66 HIF CBC HBC2 SING N N 67 HIF CBC HBC3 SING N N 68 HIF CIF HIF1 SING N N 69 HIF CIF HIF2 SING N N 70 HIF CIF HIF3 SING N N 71 HIF C3C OMC DOUB N N 72 HIF C2D CMD SING N N 73 HIF C2D C3D DOUB N N 74 HIF CMD HMD1 SING N N 75 HIF CMD HMD2 SING N N 76 HIF CMD HMD3 SING N N 77 HIF C3D CAD SING N N 78 HIF CAD CBD SING N N 79 HIF CAD HAD1 SING N N 80 HIF CAD HAD2 SING N N 81 HIF CBD CGD SING N N 82 HIF CBD HBD1 SING N N 83 HIF CBD HBD2 SING N N 84 HIF CGD O1D DOUB N N 85 HIF CGD O2D SING N N 86 HIF O2D H2D SING N N 87 # 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 HIF InChI InChI 1.06 "InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(39)40)26(35-24)15-27-22(10-12-32(41)42)19(5)25(36-27)14-29-33(43)34(6,8-2)30(38-29)16-28(20)37-23;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+2/p-2/t34-;/m0./s1" HIF InChIKey InChI 1.06 SHNLHGIXEIAKPY-GXUZKUJRSA-L HIF SMILES_CANONICAL CACTVS 3.385 "CCc1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=O)[C@@]6(C)CC)C(=C3C)CCC(O)=O" HIF SMILES CACTVS 3.385 "CCc1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=O)[C]6(C)CC)C(=C3C)CCC(O)=O" HIF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c2n3c1C=C4[C@](C(=O)C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)(C)CC)C" HIF SMILES "OpenEye OEToolkits" 2.0.7 "CCc1c(c2n3c1C=C4C(C(=O)C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)(C)CC)C" # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 HIF "(8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO-PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III)" ? ? 2 HIF FE-MESOPONE ? ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HIF "Modify synonyms" 2020-06-11 PDBE HIF "Modify synonyms" 2021-03-13 RCSB HIF "Modify descriptor" 2023-09-23 RCSB #