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 2 _chem_comp.pdbx_initial_date 2004-02-18 _chem_comp.pdbx_modified_date 2025-11-10 _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 Corina _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 ? # 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 0 N N S N N N 28.251 92.370 52.191 0.959 -0.250 -0.030 FE FMI 1 FMI NA N1 N 0 1 Y N N N N N 29.096 94.154 51.656 0.013 1.326 0.141 NA FMI 2 FMI NB N2 N 1 1 N N S N N N 29.239 92.484 53.966 2.476 0.369 -0.904 NB FMI 3 FMI NC N3 N 1 1 N N S N N N 27.072 90.875 52.893 1.727 -1.362 1.229 NC FMI 4 FMI ND N4 N 0 1 N N R N N N 27.005 92.520 50.581 -0.400 -1.354 -0.629 ND FMI 5 FMI C1A C1 C 0 1 Y N N N N N 28.854 94.869 50.503 -1.356 1.411 -0.004 C1A FMI 6 FMI CHA C2 C 0 1 N N N N N N 27.932 94.528 49.522 -2.112 0.382 -0.579 CHA FMI 7 FMI C4D C3 C 0 1 N N N N N N 27.089 93.428 49.546 -1.663 -0.896 -0.943 C4D FMI 8 FMI C1B C4 C 0 1 N N N N N N 30.232 93.395 54.325 2.573 1.622 -1.316 C1B FMI 9 FMI CHB C5 C 0 1 N N N N N N 30.662 94.457 53.525 1.733 2.664 -0.902 CHB FMI 10 FMI C4A C6 C 0 1 Y N N N N N 30.134 94.803 52.291 0.552 2.559 -0.161 C4A FMI 11 FMI C1C C7 C 0 1 N N N N N N 27.282 90.172 54.061 3.047 -1.404 1.452 C1C FMI 12 FMI CHC C8 C 0 1 N N N N N N 28.244 90.480 55.014 3.969 -0.943 0.490 CHC FMI 13 FMI C4B C9 C 0 1 N N N N N N 29.138 91.537 54.986 3.687 -0.164 -0.642 C4B FMI 14 FMI C1D C10 C 0 1 N N N N N N 26.011 91.633 50.216 -0.495 -2.687 -0.284 C1D FMI 15 FMI CHD C11 C 0 1 N N N N N N 25.550 90.582 50.998 0.241 -3.224 0.775 CHD FMI 16 FMI C4C C12 C 0 1 N N N N N N 26.034 90.233 52.253 1.214 -2.561 1.554 C4C FMI 17 FMI C2A C13 C 0 1 Y N N N N N 29.722 96.017 50.451 -1.628 2.736 0.345 C2A FMI 18 FMI CAA C14 C 0 1 N N N N N N 29.703 97.090 49.397 -2.968 3.292 0.753 CAA FMI 19 FMI C3A C15 C 0 1 Y N N N N N 30.540 95.949 51.521 -0.442 3.448 0.248 C3A FMI 20 FMI CMA C16 C 0 1 N N N N N N 31.651 96.931 51.882 -0.259 4.917 0.533 CMA FMI 21 FMI CBA C17 C 0 1 N N N N N N 28.556 98.071 49.544 -3.127 3.177 2.271 CBA FMI 22 FMI CGA C18 C 0 1 N N N N N N 28.566 99.110 48.447 -4.467 3.732 2.679 CGA FMI 23 FMI O1A O1 O 0 1 N N N N N N 29.623 99.750 48.258 -4.827 3.736 3.972 O1A FMI 24 FMI O2A O2 O 0 1 N N N N N N 27.529 99.285 47.776 -5.218 4.174 1.842 O2A FMI 25 FMI C2B C19 C 0 1 N N R N N N 30.667 93.063 55.753 3.872 1.679 -2.083 C2B FMI 26 FMI CLB C20 C 0 1 N N N N N N 32.115 92.509 55.585 3.608 1.712 -3.590 CLB FMI 27 FMI CMB C21 C 0 1 N N N N N N 30.666 94.442 56.458 4.700 2.891 -1.652 CMB FMI 28 FMI CNB C22 C 0 1 N N N N N N 29.162 94.691 56.731 6.008 2.923 -2.445 CNB FMI 29 FMI C3B C23 C 0 1 N N N N N N 30.001 91.862 56.088 4.573 0.373 -1.684 C3B FMI 30 FMI OAB O3 O 0 1 N N N N N N 30.198 91.512 57.385 5.602 -0.098 -2.120 OAB FMI 31 FMI C2C C24 C 0 1 N N N N N N 26.280 89.141 54.206 3.156 -2.194 2.668 C2C FMI 32 FMI CMC C25 C 0 1 N N N N N N 26.121 88.258 55.448 4.288 -2.189 3.662 CMC FMI 33 FMI C3C C26 C 0 1 N N N N N N 25.512 89.173 53.089 1.999 -2.950 2.718 C3C FMI 34 FMI CAC C27 C 0 1 N N N N N N 24.380 88.405 52.777 1.626 -3.969 3.764 CAC FMI 35 FMI CBC C28 C 0 1 N N N N N N 23.997 87.118 53.355 0.753 -3.307 4.832 CBC FMI 36 FMI C2D C29 C 0 1 N N N N N N 25.591 91.900 48.860 -1.550 -3.138 -1.078 C2D FMI 37 FMI CMD C30 C 0 1 N N N N N N 24.606 91.058 48.050 -1.858 -4.574 -1.416 CMD FMI 38 FMI C3D C31 C 0 1 N N N N N N 26.259 93.003 48.446 -2.264 -2.025 -1.501 C3D FMI 39 FMI CAD C32 C 0 1 N N N N N N 26.180 93.697 47.068 -3.472 -2.035 -2.402 CAD FMI 40 FMI CBD C33 C 0 1 N N N N N N 25.275 94.925 47.113 -4.743 -2.026 -1.550 CBD FMI 41 FMI CGD C34 C 0 1 N N N N N N 25.201 95.668 45.789 -5.951 -2.035 -2.451 CGD FMI 42 FMI O1D O4 O 0 1 N N N N N N 24.537 96.729 45.752 -7.184 -2.029 -1.920 O1D FMI 43 FMI O2D O5 O 0 1 N N N N N N 25.797 95.203 44.793 -5.810 -2.048 -3.651 O2D FMI 44 FMI H1 H1 H 0 1 N N N N N N 27.866 95.179 48.663 -3.155 0.596 -0.763 H1 FMI 45 FMI H2 H2 H 0 1 N N N N N N 31.476 95.060 53.900 2.031 3.662 -1.189 H2 FMI 46 FMI H3 H3 H 0 1 N N N N N N 28.301 89.824 55.870 5.003 -1.219 0.640 H3 FMI 47 FMI H4 H4 H 0 1 N N N N N N 24.746 89.984 50.596 0.045 -4.256 1.025 H4 FMI 48 FMI H5 H5 H 0 1 N N N N N N 29.623 96.607 48.412 -3.032 4.339 0.460 H5 FMI 49 FMI H6 H6 H 0 1 N N N N N N 30.648 97.650 49.455 -3.760 2.727 0.262 H6 FMI 50 FMI H7 H7 H 0 1 N N N N N N 31.238 97.741 52.501 -0.005 5.055 1.584 H7 FMI 51 FMI H8 H8 H 0 1 N N N N N N 32.437 96.405 52.444 0.544 5.311 -0.090 H8 FMI 52 FMI H9 H9 H 0 1 N N N N N N 32.079 97.354 50.962 -1.185 5.448 0.310 H9 FMI 53 FMI H10 H10 H 0 1 N N N N N N 28.643 98.578 50.516 -3.063 2.129 2.565 H10 FMI 54 FMI H11 H11 H 0 1 N N N N N N 27.606 97.518 49.503 -2.335 3.741 2.763 H11 FMI 55 FMI H12 H12 H 0 1 N N N N N N 29.498 100.365 47.544 -5.696 4.102 4.185 H12 FMI 56 FMI H13 H13 H 0 1 N N N N N N 32.521 92.238 56.571 3.014 2.592 -3.836 H13 FMI 57 FMI H14 H14 H 0 1 N N N N N N 32.094 91.618 54.940 4.557 1.753 -4.124 H14 FMI 58 FMI H15 H15 H 0 1 N N N N N N 32.751 93.280 55.126 3.065 0.813 -3.883 H15 FMI 59 FMI H16 H16 H 0 1 N N N N N N 31.238 94.407 57.397 4.136 3.804 -1.845 H16 FMI 60 FMI H17 H17 H 0 1 N N N N N N 31.084 95.221 55.803 4.923 2.819 -0.588 H17 FMI 61 FMI H18 H18 H 0 1 N N N N N N 29.036 95.659 57.238 6.572 2.010 -2.253 H18 FMI 62 FMI H19 H19 H 0 1 N N N N N N 28.613 94.703 55.778 5.786 2.994 -3.510 H19 FMI 63 FMI H20 H20 H 0 1 N N N N N N 28.768 93.888 57.371 6.599 3.786 -2.138 H20 FMI 64 FMI H22 H22 H 0 1 N N N N N N 26.919 88.491 56.168 4.095 -1.440 4.430 H22 FMI 65 FMI H23 H23 H 0 1 N N N N N N 25.142 88.450 55.911 4.368 -3.172 4.127 H23 FMI 66 FMI H24 H24 H 0 1 N N N N N N 26.188 87.200 55.156 5.221 -1.953 3.150 H24 FMI 67 FMI H25 H25 H 0 1 N N N N N N 23.525 89.069 52.975 1.072 -4.784 3.297 H25 FMI 68 FMI H26 H26 H 0 1 N N N N N N 24.456 88.217 51.696 2.531 -4.363 4.227 H26 FMI 69 FMI H27 H27 H 0 1 N N N N N N 23.056 86.776 52.899 1.306 -2.492 5.299 H27 FMI 70 FMI H28 H28 H 0 1 N N N N N N 24.788 86.379 53.161 -0.152 -2.913 4.370 H28 FMI 71 FMI H29 H29 H 0 1 N N N N N N 23.858 87.230 54.440 0.483 -4.043 5.589 H29 FMI 72 FMI H30 H30 H 0 1 N N N N N N 25.153 90.270 47.512 -2.531 -4.988 -0.664 H30 FMI 73 FMI H31 H31 H 0 1 N N N N N N 23.873 90.598 48.729 -2.334 -4.623 -2.395 H31 FMI 74 FMI H32 H32 H 0 1 N N N N N N 24.083 91.701 47.326 -0.933 -5.150 -1.432 H32 FMI 75 FMI H33 H33 H 0 1 N N N N N N 25.780 92.985 46.331 -3.456 -1.152 -3.040 H33 FMI 76 FMI H34 H34 H 0 1 N N N N N N 27.191 94.008 46.766 -3.456 -2.932 -3.021 H34 FMI 77 FMI H35 H35 H 0 1 N N N N N N 25.660 95.614 47.879 -4.759 -2.909 -0.911 H35 FMI 78 FMI H36 H36 H 0 1 N N N N N N 24.261 94.601 47.388 -4.759 -1.129 -0.931 H36 FMI 79 FMI H37 H37 H 0 1 N N N N N N 24.570 97.093 44.875 -7.928 -2.036 -2.538 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 FMI O2D CGD DOUB N N 1 FMI O1D CGD SING N N 2 FMI CGD CBD SING N N 3 FMI CAD CBD SING N N 4 FMI CAD C3D SING N N 5 FMI O2A CGA DOUB N N 6 FMI CMD C2D SING N N 7 FMI O1A CGA SING N N 8 FMI C3D C2D DOUB N N 9 FMI C3D C4D SING N N 10 FMI CGA CBA SING N N 11 FMI C2D C1D SING N N 12 FMI CAA CBA SING N N 13 FMI CAA C2A SING N N 14 FMI CHA C4D DOUB N N 15 FMI CHA C1A SING N N 16 FMI C4D ND SING N N 17 FMI C1D ND SING N N 18 FMI C1D CHD DOUB N N 19 FMI C2A C1A DOUB Y N 20 FMI C2A C3A SING Y N 21 FMI C1A NA SING Y N 22 FMI ND FE SING N N 23 FMI CHD C4C SING N N 24 FMI C3A CMA SING N N 25 FMI C3A C4A DOUB Y N 26 FMI NA FE SING N N 27 FMI NA C4A SING Y N 28 FMI FE NC SING N N 29 FMI FE NB SING N N 30 FMI C4C NC DOUB N N 31 FMI C4C C3C SING N N 32 FMI C4A CHB SING N N 33 FMI CAC C3C SING N N 34 FMI CAC CBC SING N N 35 FMI NC C1C SING N N 36 FMI C3C C2C DOUB N N 37 FMI CHB C1B DOUB N N 38 FMI NB C1B SING N N 39 FMI NB C4B DOUB N N 40 FMI C1C C2C SING N N 41 FMI C1C CHC DOUB N N 42 FMI C2C CMC SING N N 43 FMI C1B C2B SING N N 44 FMI C4B CHC SING N N 45 FMI C4B C3B SING N N 46 FMI CLB C2B SING N N 47 FMI C2B C3B SING N N 48 FMI C2B CMB SING N N 49 FMI C3B OAB DOUB N N 50 FMI CMB CNB SING N N 51 FMI CHA H1 SING N N 52 FMI CHB H2 SING N N 53 FMI CHC H3 SING N N 54 FMI CHD H4 SING N N 55 FMI CAA H5 SING N N 56 FMI CAA H6 SING N N 57 FMI CMA H7 SING N N 58 FMI CMA H8 SING N N 59 FMI CMA H9 SING N N 60 FMI CBA H10 SING N N 61 FMI CBA H11 SING N N 62 FMI O1A H12 SING N N 63 FMI CLB H13 SING N N 64 FMI CLB H14 SING N N 65 FMI CLB H15 SING N N 66 FMI CMB H16 SING N N 67 FMI CMB H17 SING N N 68 FMI CNB H18 SING N N 69 FMI CNB H19 SING N N 70 FMI CNB H20 SING N N 71 FMI CMC H22 SING N N 72 FMI CMC H23 SING N N 73 FMI CMC H24 SING N N 74 FMI CAC H25 SING N N 75 FMI CAC H26 SING N N 76 FMI CBC H27 SING N N 77 FMI CBC H28 SING N N 78 FMI CBC H29 SING N N 79 FMI CMD H30 SING N N 80 FMI CMD H31 SING N N 81 FMI CMD H32 SING N N 82 FMI CAD H33 SING N N 83 FMI CAD H34 SING N N 84 FMI CBD H35 SING N N 85 FMI CBD H36 SING N N 86 FMI O1D H37 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 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_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 #