data_FMI # _chem_comp.id FMI _chem_comp.name "FE-(4-MESOPORPHYRINONE)-R-ISOMER" _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 ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2004-02-18 _chem_comp.pdbx_modified_date 2026-07-31 _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 636.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FMI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1S73 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 FMI FE FE1 FE ? 0 N N S N N N 28.251 92.370 52.191 -0.648 0.222 -0.296 FE FMI 1 FMI NA N1 N -1 1 Y N N N N N 29.096 94.154 51.656 0.352 -1.638 -0.199 NA FMI 2 FMI NB N2 N 0 1 N N S N N N 29.239 92.484 53.966 -2.478 -0.782 -0.505 NB FMI 3 FMI NC N3 N 0 1 N N S N N N 27.072 90.875 52.893 -1.636 2.108 -0.494 NC FMI 4 FMI ND N4 N -1 1 N N R N N N 27.005 92.520 50.581 1.199 1.230 -0.186 ND FMI 5 FMI C1A C1 C 0 1 Y N N N N N 28.854 94.869 50.503 1.689 -1.814 -0.067 C1A FMI 6 FMI CHA C2 C 0 1 N N N N N N 27.932 94.528 49.522 2.608 -0.752 0.001 CHA FMI 7 FMI C4D C3 C 0 1 N N N N N N 27.089 93.428 49.546 2.416 0.641 -0.059 C4D FMI 8 FMI C1B C4 C 0 1 N N N N N N 30.232 93.395 54.325 -2.679 -2.095 -0.494 C1B FMI 9 FMI CHB C5 C 0 1 N N N N N N 30.662 94.457 53.525 -1.648 -3.053 -0.368 CHB FMI 10 FMI C4A C6 C 0 1 Y N N N N N 30.134 94.803 52.291 -0.220 -2.871 -0.232 C4A FMI 11 FMI C1C C7 C 0 1 N N N N N N 27.282 90.172 54.061 -2.974 2.311 -0.639 C1C FMI 12 FMI CHC C8 C 0 1 N N N N N N 28.244 90.480 55.014 -3.900 1.233 -0.702 CHC FMI 13 FMI C4B C9 C 0 1 N N N N N N 29.138 91.537 54.986 -3.677 -0.134 -0.641 C4B FMI 14 FMI C1D C10 C 0 1 N N N N N N 26.011 91.633 50.216 1.398 2.577 -0.207 C1D FMI 15 FMI CHD C11 C 0 1 N N N N N N 25.550 90.582 50.998 0.345 3.507 -0.326 CHD FMI 16 FMI C4C C12 C 0 1 N N N N N N 26.034 90.233 52.253 -1.042 3.325 -0.467 C4C FMI 17 FMI C2A C13 C 0 1 Y N N N N N 29.722 96.017 50.451 1.958 -3.169 -0.008 C2A FMI 18 FMI CAA C14 C 0 1 N N N N N N 29.703 97.090 49.397 3.319 -3.805 0.128 CAA FMI 19 FMI C3A C15 C 0 1 Y N N N N N 30.540 95.949 51.521 0.763 -3.824 -0.115 C3A FMI 20 FMI CMA C16 C 0 1 N N N N N N 31.651 96.931 51.882 0.585 -5.321 -0.108 CMA FMI 21 FMI CBA C17 C 0 1 N N N N N N 28.556 98.071 49.544 4.036 -4.026 -1.201 CBA FMI 22 FMI CGA C18 C 0 1 N N N N N N 28.566 99.110 48.447 5.349 -4.795 -1.092 CGA FMI 23 FMI O1A O1 O -1 1 N N N N N N 29.623 99.750 48.258 6.405 -4.137 -0.972 O1A FMI 24 FMI O2A O2 O 0 1 N N N N N N 27.529 99.285 47.776 5.303 -6.042 -1.130 O2A FMI 25 FMI C2B C19 C 0 1 N N R N N N 30.667 93.063 55.753 -4.152 -2.474 -0.633 C2B FMI 26 FMI CLB C20 C 0 1 N N N N N N 32.115 92.509 55.585 -4.438 -3.165 -1.982 CLB FMI 27 FMI CMB C21 C 0 1 N N N N N N 30.666 94.442 56.458 -4.773 -3.276 0.548 CMB FMI 28 FMI CNB C22 C 0 1 N N N N N N 29.162 94.691 56.731 -4.546 -2.751 1.959 CNB FMI 29 FMI C3B C23 C 0 1 N N N N N N 30.001 91.862 56.088 -4.758 -1.075 -0.709 C3B FMI 30 FMI OAB O3 O 0 1 N N N N N N 30.198 91.512 57.385 -5.947 -0.829 -0.807 OAB FMI 31 FMI C2C C24 C 0 1 N N N N N N 26.280 89.141 54.206 -3.219 3.661 -0.707 C2C FMI 32 FMI CMC C25 C 0 1 N N N N N N 26.121 88.258 55.448 -4.559 4.333 -0.863 CMC FMI 33 FMI C3C C26 C 0 1 N N N N N N 25.512 89.173 53.089 -2.014 4.300 -0.602 C3C FMI 34 FMI CAC C27 C 0 1 N N N N N N 24.380 88.405 52.777 -1.787 5.792 -0.616 CAC FMI 35 FMI CBC C28 C 0 1 N N N N N N 23.997 87.118 53.355 -1.765 6.396 0.782 CBC FMI 36 FMI C2D C29 C 0 1 N N N N N N 25.591 91.900 48.860 2.746 2.831 -0.089 C2D FMI 37 FMI CMD C30 C 0 1 N N N N N N 24.606 91.058 48.050 3.422 4.179 -0.060 CMD FMI 38 FMI C3D C31 C 0 1 N N N N N N 26.259 93.003 48.446 3.385 1.626 0.001 C3D FMI 39 FMI CAD C32 C 0 1 N N N N N N 26.180 93.697 47.068 4.870 1.406 0.152 CAD FMI 40 FMI CBD C33 C 0 1 N N N N N N 25.275 94.925 47.113 5.334 1.296 1.601 CBD FMI 41 FMI CGD C34 C 0 1 N N N N N N 25.201 95.668 45.789 6.842 1.140 1.775 CGD FMI 42 FMI O1D O4 O -1 1 N N N N N N 24.537 96.729 45.752 7.299 -0.014 1.917 O1D FMI 43 FMI O2D O5 O 0 1 N N N N N N 25.797 95.203 44.793 7.544 2.173 1.765 O2D FMI 44 FMI H1 H1 H 0 1 N N N N N N 27.866 95.179 48.663 3.508 -1.020 0.109 H1 FMI 45 FMI H2 H2 H 0 1 N N N N N N 31.476 95.060 53.900 -1.926 -3.954 -0.375 H2 FMI 46 FMI H3 H3 H 0 1 N N N N N N 28.301 89.824 55.870 -4.816 1.464 -0.798 H3 FMI 47 FMI H4 H4 H 0 1 N N N N N N 24.746 89.984 50.596 0.613 4.412 -0.288 H4 FMI 48 FMI H5 H5 H 0 1 N N N N N N 29.623 96.607 48.412 3.885 -3.240 0.699 H5 FMI 49 FMI H6 H6 H 0 1 N N N N N N 30.648 97.650 49.455 3.241 -4.666 0.592 H6 FMI 50 FMI H7 H7 H 0 1 N N N N N N 31.238 97.741 52.501 -0.346 -5.549 0.038 H7 FMI 51 FMI H8 H8 H 0 1 N N N N N N 32.437 96.405 52.444 1.114 -5.713 0.605 H8 FMI 52 FMI H9 H9 H 0 1 N N N N N N 32.079 97.354 50.962 0.874 -5.687 -0.960 H9 FMI 53 FMI H10 H10 H 0 1 N N N N N N 28.643 98.578 50.516 3.434 -4.517 -1.807 H10 FMI 54 FMI H11 H11 H 0 1 N N N N N N 27.606 97.518 49.503 4.219 -3.149 -1.611 H11 FMI 55 FMI H12 H12 H 0 1 N N N N N N 29.498 100.365 47.544 4.154 -6.204 1.412 H12 FMI 56 FMI H13 H13 H 0 1 N N N N N N 32.521 92.238 56.571 -4.057 -4.059 -1.980 H13 FMI 57 FMI H14 H14 H 0 1 N N N N N N 32.094 91.618 54.940 -4.039 -2.647 -2.700 H14 FMI 58 FMI H15 H15 H 0 1 N N N N N N 32.751 93.280 55.126 -5.398 -3.223 -2.123 H15 FMI 59 FMI H16 H16 H 0 1 N N N N N N 31.238 94.407 57.397 -4.426 -4.193 0.514 H16 FMI 60 FMI H17 H17 H 0 1 N N N N N N 31.084 95.221 55.803 -5.741 -3.333 0.405 H17 FMI 61 FMI H18 H18 H 0 1 N N N N N N 29.036 95.659 57.238 -4.991 -3.337 2.600 H18 FMI 62 FMI H19 H19 H 0 1 N N N N N N 28.613 94.703 55.778 -4.912 -1.850 2.040 H19 FMI 63 FMI H20 H20 H 0 1 N N N N N N 28.768 93.888 57.371 -3.590 -2.732 2.154 H20 FMI 64 FMI H22 H22 H 0 1 N N N N N N 26.919 88.491 56.168 -5.224 3.694 -1.159 H22 FMI 65 FMI H23 H23 H 0 1 N N N N N N 25.142 88.450 55.911 -4.498 5.043 -1.522 H23 FMI 66 FMI H24 H24 H 0 1 N N N N N N 26.188 87.200 55.156 -4.835 4.710 -0.011 H24 FMI 67 FMI H25 H25 H 0 1 N N N N N N 23.525 89.069 52.975 -2.491 6.233 -1.144 H25 FMI 68 FMI H26 H26 H 0 1 N N N N N N 24.456 88.217 51.696 -0.929 5.985 -1.058 H26 FMI 69 FMI H27 H27 H 0 1 N N N N N N 23.056 86.776 52.899 -1.619 7.358 0.719 H27 FMI 70 FMI H28 H28 H 0 1 N N N N N N 24.788 86.379 53.161 -1.045 5.992 1.300 H28 FMI 71 FMI H29 H29 H 0 1 N N N N N N 23.858 87.230 54.440 -2.617 6.225 1.224 H29 FMI 72 FMI H30 H30 H 0 1 N N N N N N 25.153 90.270 47.512 2.828 4.862 -0.407 H30 FMI 73 FMI H31 H31 H 0 1 N N N N N N 23.873 90.598 48.729 4.222 4.161 -0.611 H31 FMI 74 FMI H32 H32 H 0 1 N N N N N N 24.083 91.701 47.326 3.667 4.400 0.853 H32 FMI 75 FMI H33 H33 H 0 1 N N N N N N 25.780 92.985 46.331 5.128 0.586 -0.322 H33 FMI 76 FMI H34 H34 H 0 1 N N N N N N 27.191 94.008 46.766 5.363 2.135 -0.282 H34 FMI 77 FMI H35 H35 H 0 1 N N N N N N 25.660 95.614 47.879 5.045 2.102 2.088 H35 FMI 78 FMI H36 H36 H 0 1 N N N N N N 24.261 94.601 47.388 4.889 0.523 2.019 H36 FMI 79 FMI H37 H37 H 0 1 N N N N N N 24.570 97.093 44.875 7.302 2.712 -0.752 H37 FMI 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag FMI O2D CGD DOUB N N 1 N N FMI O1D CGD SING N N 2 N N FMI CGD CBD SING N N 3 N N FMI CAD CBD SING N N 4 N N FMI CAD C3D SING N N 5 N N FMI O2A CGA DOUB N N 6 N N FMI CMD C2D SING N N 7 N N FMI O1A CGA SING N N 8 N N FMI C3D C2D DOUB N N 9 N N FMI C3D C4D SING N N 10 N N FMI CGA CBA SING N N 11 N N FMI C2D C1D SING N N 12 N N FMI CAA CBA SING N N 13 N N FMI CAA C2A SING N N 14 N N FMI CHA C4D DOUB N N 15 N N FMI CHA C1A SING N N 16 N N FMI C4D ND SING N N 17 N N FMI C1D ND SING N N 18 N N FMI C1D CHD DOUB N N 19 N N FMI C2A C1A DOUB Y N 20 N N FMI C2A C3A SING Y N 21 N N FMI C1A NA SING Y N 22 N N FMI ND FE SING N N 23 Y N FMI CHD C4C SING N N 24 N N FMI C3A CMA SING N N 25 N N FMI C3A C4A DOUB Y N 26 N N FMI NA FE SING N N 27 Y N FMI NA C4A SING Y N 28 N N FMI FE NC SING N N 29 Y N FMI FE NB SING N N 30 Y N FMI C4C NC DOUB N N 31 N N FMI C4C C3C SING N N 32 N N FMI C4A CHB SING N N 33 N N FMI CAC C3C SING N N 34 N N FMI CAC CBC SING N N 35 N N FMI NC C1C SING N N 36 N N FMI C3C C2C DOUB N N 37 N N FMI CHB C1B DOUB N N 38 N N FMI NB C1B SING N N 39 N N FMI NB C4B DOUB N N 40 N N FMI C1C C2C SING N N 41 N N FMI C1C CHC DOUB N N 42 N N FMI C2C CMC SING N N 43 N N FMI C1B C2B SING N N 44 N N FMI C4B CHC SING N N 45 N N FMI C4B C3B SING N N 46 N N FMI CLB C2B SING N N 47 N N FMI C2B C3B SING N N 48 N N FMI C2B CMB SING N N 49 N N FMI C3B OAB DOUB N N 50 N N FMI CMB CNB SING N N 51 N N FMI CHA H1 SING N N 52 N N FMI CHB H2 SING N N 53 N N FMI CHC H3 SING N N 54 N N FMI CHD H4 SING N N 55 N N FMI CAA H5 SING N N 56 N N FMI CAA H6 SING N N 57 N N FMI CMA H7 SING N N 58 N N FMI CMA H8 SING N N 59 N N FMI CMA H9 SING N N 60 N N FMI CBA H10 SING N N 61 N N FMI CBA H11 SING N N 62 N N FMI O1A H12 SING N N 63 N N FMI CLB H13 SING N N 64 N N FMI CLB H14 SING N N 65 N N FMI CLB H15 SING N N 66 N N FMI CMB H16 SING N N 67 N N FMI CMB H17 SING N N 68 N N FMI CNB H18 SING N N 69 N N FMI CNB H19 SING N N 70 N N FMI CNB H20 SING N N 71 N N FMI CMC H22 SING N N 72 N N FMI CMC H23 SING N N 73 N N FMI CMC H24 SING N N 74 N N FMI CAC H25 SING N N 75 N N FMI CAC H26 SING N N 76 N N FMI CBC H27 SING N N 77 N N FMI CBC H28 SING N N 78 N N FMI CBC H29 SING N N 79 N N FMI CMD H30 SING N N 80 N N FMI CMD H31 SING N N 81 N N FMI CMD H32 SING N N 82 N N FMI CAD H33 SING N N 83 N N FMI CAD H34 SING N N 84 N N FMI CBD H35 SING N N 85 N N FMI CBD H36 SING N N 86 N N FMI O1D H37 SING N N 87 N N # 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 FMI SMILES ACDLabs 14.52 "O=C(O)CCC=1C2=Cc3c(CCC(=O)O)c(C)c4C=C5[N+]6=C(C=C7[N+]8=C(C=C(C=1C)N2[Fe]86n43)C(CC)=C7C)C(=O)C5(C)CC" FMI InChI InChI 1.06 "InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)24-14-29-33(43)34(6,8-2)30(38-29)16-25-19(5)22(10-12-32(41)42)28(37-25)15-27-21(9-11-31(39)40)18(4)23(36-27)13-26(20)35-24;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+4/p-2/t34-;/m1./s1" FMI InChIKey InChI 1.06 RRFOXEHBNIETRO-MDYNBEAQSA-L FMI SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)C2=CC3=[N@+]4C(=Cc5n6c(C=C7[N@]8C(=CC1=[N@@+]2[Fe@]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C@@](C)(CC)C3=O" FMI SMILES CACTVS 3.385 "CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7[N]8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C](C)(CC)C3=O" FMI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)C(C3=O)(C)CC)C" FMI SMILES "OpenEye OEToolkits" 3.1.0.0 "CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)C(C3=O)(C)CC)C" # 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 FMI "SYSTEMATIC NAME" ACDLabs 14.52 "(T-4-R)-[(3R,22S,23R)-8,12-bis(2-carboxyethyl)-3,17-diethyl-3,7,13,18-tetramethyl-2-oxo-2H,3H-porphine-22,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]iron(2+)" FMI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[9,15-diethyl-20-(3-hydroxy-3-oxopropyl)-5,10,15,19-tetramethyl-14-oxidanylidene-2,22-diaza-23,25-diazonia-1$l^{4}-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8(25),9,11,13(23),16,18,20-decaen-4-yl]propanoic acid" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 FMI FE 6 octahedron octahedral OCT FindGeo 1S73 1 FMI FE 6 octahedral octahedral OCT MetalCoord 1S73 # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 FMI FE "@OCT{Fe,N,N,N,N,N,O}" MetalCoord 1S73 2 1 FMI FE "@OCT{Fe,N,N,N,N,N,N}" MetalCoord 1SDQ # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id FMI _pdbx_chem_comp_pcm.modified_residue_id HIS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Metal coordination" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom FE _pdbx_chem_comp_pcm.modified_residue_id_linking_atom NE2 _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? _pdbx_chem_comp_pcm.position "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FMI "Create component" 2004-02-18 RCSB FMI "Modify descriptor" 2011-06-04 RCSB FMI "Other modification" 2025-11-10 RCSB FMI "Other modification" 2026-07-17 RCSB FMI "Other modification" 2026-07-31 RCSB #