data_FDD # _chem_comp.id FDD _chem_comp.name "FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H32 Fe N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2005-09-26 _chem_comp.pdbx_modified_date 2026-09-16 _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 592.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FDD _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 2AT7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _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 FDD O2D O2D O 0 1 N N N N N N 13.876 25.979 31.814 7.001 1.979 -0.243 O2D FDD 1 FDD CGD CGD C 0 1 N N N N N N 14.515 24.909 31.748 6.277 2.981 -0.064 CGD FDD 2 FDD O1D O1D O -1 1 N N N N N N 15.484 24.783 30.968 6.694 4.158 -0.080 O1D FDD 3 FDD CBD CBD C 0 1 N N N N N N 14.127 23.711 32.587 4.789 2.752 0.189 CBD FDD 4 FDD CAD CAD C 0 1 N N N N N N 14.429 23.859 34.082 3.950 2.580 -1.074 CAD FDD 5 FDD C3D C3D C 0 1 N N N N N N 14.006 22.600 34.757 2.476 2.387 -0.816 C3D FDD 6 FDD C2D C2D C 0 1 N N N N N N 14.836 21.522 35.236 1.531 3.366 -0.756 C2D FDD 7 FDD CMD CMD C 0 1 N N N N N N 16.335 21.428 35.172 1.805 4.837 -0.951 CMD FDD 8 FDD C4D C4D C 0 1 Y N N N N N 12.653 22.210 35.057 1.829 1.187 -0.586 C4D FDD 9 FDD CHA CHA C 0 1 Y N N N N N 11.540 22.887 34.786 2.408 -0.081 -0.546 CHA FDD 10 FDD ND "N D" N 0 1 Y N N N N N 12.615 20.978 35.637 0.499 1.413 -0.388 ND FDD 11 FDD C1D C1D C 0 1 Y N N N N N 13.914 20.590 35.733 0.322 2.762 -0.498 C1D FDD 12 FDD CHD CHD C 0 1 Y N N N N N 14.152 19.420 36.335 -0.924 3.374 -0.349 CHD FDD 13 FDD C4C C4C C 0 1 Y N N N N N 13.487 18.508 37.019 -2.185 2.814 -0.130 C4C FDD 14 FDD C3C C3C C 0 1 Y N N N N N 13.980 17.433 37.740 -3.388 3.472 -0.033 C3C FDD 15 FDD CMF CMF C 0 1 N N N N N N 15.369 16.930 37.901 -3.658 4.952 -0.133 CMF FDD 16 FDD C2C C2C C 0 1 Y N N N N N 12.812 16.837 38.346 -4.356 2.524 0.192 C2C FDD 17 FDD CMC CMC C 0 1 N N N N N N 12.696 15.628 39.237 -5.822 2.833 0.360 CMC FDD 18 FDD FE FE FE ? 0 N N S N N N 10.963 19.985 36.265 -0.947 -0.010 0.007 FE FDD 19 FDD NA "N A" N -1 1 Y N N N N N 9.865 21.342 35.364 0.481 -1.498 -0.121 NA FDD 20 FDD C1A C1A C 0 1 Y N N N N N 10.245 22.653 34.926 1.813 -1.328 -0.352 C1A FDD 21 FDD NC "N C" N -1 1 Y N N N N N 12.143 18.611 37.113 -2.388 1.471 0.028 NC FDD 22 FDD C1C C1C C 0 1 Y N N N N N 11.762 17.593 37.896 -3.730 1.300 0.223 C1C FDD 23 FDD CHC CHC C 0 1 Y N N N N N 10.390 17.263 38.218 -4.317 0.049 0.425 CHC FDD 24 FDD C4B C4B C 0 1 Y N N N N N 9.255 17.922 37.631 -3.746 -1.225 0.453 C4B FDD 25 FDD C3B C3B C 0 1 N N N N N N 7.961 17.437 37.803 -4.388 -2.427 0.633 C3B FDD 26 FDD CME CME C 0 1 N N N N N N 7.479 16.278 38.612 -5.858 -2.682 0.853 CME FDD 27 FDD C2B C2B C 0 1 N N N N N N 7.141 18.336 37.047 -3.431 -3.411 0.595 C2B FDD 28 FDD CMB CMB C 0 1 N N N N N N 5.647 18.298 36.891 -3.721 -4.883 0.753 CMB FDD 29 FDD NB "N B" N 0 1 Y N N N N N 9.347 18.989 36.838 -2.406 -1.445 0.296 NB FDD 30 FDD C1B C1B C 0 1 Y N N N N N 8.064 19.257 36.542 -2.220 -2.797 0.381 C1B FDD 31 FDD CHB CHB C 0 1 Y N N N N N 7.630 20.359 35.750 -0.966 -3.402 0.271 CHB FDD 32 FDD C4A C4A C 0 1 Y N N N N N 8.457 21.445 35.376 0.289 -2.842 0.020 C4A FDD 33 FDD C3A C3A C 0 1 Y N N N N N 7.994 22.642 34.857 1.487 -3.499 -0.141 C3A FDD 34 FDD CMA CMA C 0 1 N N N N N N 6.578 23.087 34.682 1.742 -4.984 -0.066 CMA FDD 35 FDD C2A C2A C 0 1 Y N N N N N 9.170 23.434 34.573 2.444 -2.558 -0.372 C2A FDD 36 FDD CAA CAA C 0 1 N N N N N N 9.163 24.816 34.012 3.914 -2.814 -0.595 CAA FDD 37 FDD CBA CBA C 0 1 N N N N N N 8.723 25.815 35.098 4.757 -2.769 0.676 CBA FDD 38 FDD CGA CGA C 0 1 N N N N N N 8.776 27.241 34.651 6.259 -2.909 0.446 CGA FDD 39 FDD O1A O1A O -1 1 N N N N N N 9.483 27.608 33.698 6.764 -4.046 0.549 O1A FDD 40 FDD O2A O2A O 0 1 N N N N N N 8.034 28.045 35.226 6.907 -1.878 0.165 O2A FDD 41 FDD H1D H1D H 0 1 N N N N N N 15.613 25.593 30.489 -6.744 -3.225 -0.251 H1D FDD 42 FDD HBD1 1HBD H 0 0 N N N N N N 14.728 22.864 32.225 4.438 3.517 0.701 HBD1 FDD 43 FDD HBD2 2HBD H 0 0 N N N N N N 13.043 23.558 32.476 4.687 1.949 0.750 HBD2 FDD 44 FDD HAD1 1HAD H 0 0 N N N N N N 13.887 24.720 34.500 4.296 1.810 -1.575 HAD1 FDD 45 FDD HAD2 2HAD H 0 0 N N N N N N 15.506 24.026 34.235 4.088 3.361 -1.652 HAD2 FDD 46 FDD HMD1 1HMD H 0 0 N N N N N N 16.666 20.509 35.677 0.975 5.326 -1.052 HMD1 FDD 47 FDD HMD2 2HMD H 0 0 N N N N N N 16.779 22.302 35.672 2.340 4.969 -1.750 HMD2 FDD 48 FDD HMD3 3HMD H 0 0 N N N N N N 16.657 21.405 34.120 2.288 5.181 -0.182 HMD3 FDD 49 FDD HHA HHA H 0 1 N N N N N N 11.740 23.854 34.349 3.349 -0.096 -0.643 HHA FDD 50 FDD HHD HHD H 0 1 N N N N N N 15.190 19.140 36.231 -0.910 4.318 -0.380 HHD FDD 51 FDD HMF1 1HMF H 0 0 N N N N N N 15.350 15.961 38.421 -4.333 5.118 -0.812 HMF1 FDD 52 FDD HMF2 2HMF H 0 0 N N N N N N 15.954 17.651 38.491 -2.851 5.430 -0.375 HMF2 FDD 53 FDD HMF3 3HMF H 0 0 N N N N N N 15.832 16.806 36.911 -3.977 5.284 0.722 HMF3 FDD 54 FDD HMC1 1HMC H 0 0 N N N N N N 11.772 15.697 39.830 -6.337 2.014 0.422 HMC1 FDD 55 FDD HMC2 2HMC H 0 0 N N N N N N 13.563 15.586 39.912 -6.140 3.340 -0.405 HMC2 FDD 56 FDD HMC3 3HMC H 0 0 N N N N N N 12.668 14.718 38.619 -5.956 3.353 1.169 HMC3 FDD 57 FDD HHC HHC H 0 1 N N N N N N 10.209 16.479 38.938 -5.249 0.069 0.578 HHC FDD 58 FDD HME1 1HME H 0 0 N N N N N N 6.510 16.528 39.070 -6.184 -3.317 0.195 HME1 FDD 59 FDD HME2 2HME H 0 0 N N N N N N 8.211 16.053 39.402 -6.362 -1.859 0.768 HME2 FDD 60 FDD HME3 3HME H 0 0 N N N N N N 7.360 15.400 37.961 -5.995 -3.046 1.744 HME3 FDD 61 FDD HMB1 1HMB H 0 0 N N N N N N 5.359 17.391 36.340 -2.919 -5.405 0.603 HMB1 FDD 62 FDD HMB2 2HMB H 0 0 N N N N N N 5.314 19.187 36.335 -4.392 -5.157 0.107 HMB2 FDD 63 FDD HMB3 3HMB H 0 0 N N N N N N 5.174 18.289 37.884 -4.049 -5.056 1.651 HMB3 FDD 64 FDD HHB HHB H 0 1 N N N N N N 6.604 20.366 35.413 -0.963 -4.336 0.411 HHB FDD 65 FDD HMA1 1HMA H 0 0 N N N N N N 6.029 22.338 34.092 2.273 -5.266 -0.829 HMA1 FDD 66 FDD HMA2 2HMA H 0 0 N N N N N N 6.560 24.054 34.157 0.906 -5.474 -0.074 HMA2 FDD 67 FDD HMA3 3HMA H 0 0 N N N N N N 6.103 23.196 35.668 2.224 -5.189 0.751 HMA3 FDD 68 FDD HAA1 1HAA H 0 0 N N N N N N 8.460 24.863 33.167 4.267 -2.150 -1.227 HAA1 FDD 69 FDD HAA2 2HAA H 0 0 N N N N N N 10.175 25.075 33.666 4.040 -3.687 -1.026 HAA2 FDD 70 FDD HBA1 1HBA H 0 0 N N N N N N 9.423 25.711 35.940 4.464 -3.493 1.276 HBA1 FDD 71 FDD HBA2 2HBA H 0 0 N N N N N N 7.685 25.582 35.378 4.589 -1.916 1.138 HBA2 FDD 72 FDD H1A H1A H 0 1 N N N N N N 9.339 28.533 33.534 -6.700 4.004 -0.629 H1A FDD 73 # 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 FDD O2D CGD DOUB N N 1 N N FDD CGD O1D SING N N 2 N N FDD CGD CBD SING N N 3 N N FDD O1D H1D SING N N 4 N N FDD CBD CAD SING N N 5 N N FDD CBD HBD1 SING N N 6 N N FDD CBD HBD2 SING N N 7 N N FDD CAD C3D SING N N 8 N N FDD CAD HAD1 SING N N 9 N N FDD CAD HAD2 SING N N 10 N N FDD C3D C2D DOUB N N 11 N N FDD C3D C4D SING N N 12 N N FDD C2D CMD SING N N 13 N N FDD C2D C1D SING N N 14 N N FDD CMD HMD1 SING N N 15 N N FDD CMD HMD2 SING N N 16 N N FDD CMD HMD3 SING N N 17 N N FDD C4D CHA SING Y N 18 N N FDD C4D ND DOUB Y N 19 N N FDD CHA C1A DOUB Y N 20 N N FDD CHA HHA SING N N 21 N N FDD ND C1D SING Y N 22 N N FDD ND FE SING N N 23 Y N FDD C1D CHD DOUB Y N 24 N N FDD CHD C4C SING Y N 25 N N FDD CHD HHD SING N N 26 N N FDD C4C C3C DOUB Y N 27 N N FDD C4C NC SING Y N 28 N N FDD C3C CMF SING N N 29 N N FDD C3C C2C SING Y N 30 N N FDD CMF HMF1 SING N N 31 N N FDD CMF HMF2 SING N N 32 N N FDD CMF HMF3 SING N N 33 N N FDD C2C CMC SING N N 34 N N FDD C2C C1C DOUB Y N 35 N N FDD CMC HMC1 SING N N 36 N N FDD CMC HMC2 SING N N 37 N N FDD CMC HMC3 SING N N 38 N N FDD FE NA SING N N 39 Y N FDD FE NC SING N N 40 Y N FDD FE NB SING N N 41 Y N FDD NA C1A SING Y N 42 N N FDD NA C4A SING Y N 43 N N FDD C1A C2A SING Y N 44 N N FDD NC C1C SING Y N 45 N N FDD C1C CHC SING Y N 46 N N FDD CHC C4B DOUB Y N 47 N N FDD CHC HHC SING N N 48 N N FDD C4B C3B SING N N 49 N N FDD C4B NB SING Y N 50 N N FDD C3B CME SING N N 51 N N FDD C3B C2B DOUB N N 52 N N FDD CME HME1 SING N N 53 N N FDD CME HME2 SING N N 54 N N FDD CME HME3 SING N N 55 N N FDD C2B CMB SING N N 56 N N FDD C2B C1B SING N N 57 N N FDD CMB HMB1 SING N N 58 N N FDD CMB HMB2 SING N N 59 N N FDD CMB HMB3 SING N N 60 N N FDD NB C1B DOUB Y N 61 N N FDD C1B CHB SING Y N 62 N N FDD CHB C4A DOUB Y N 63 N N FDD CHB HHB SING N N 64 N N FDD C4A C3A SING Y N 65 N N FDD C3A CMA SING N N 66 N N FDD C3A C2A DOUB Y N 67 N N FDD CMA HMA1 SING N N 68 N N FDD CMA HMA2 SING N N 69 N N FDD CMA HMA3 SING N N 70 N N FDD C2A CAA SING N N 71 N N FDD CAA CBA SING N N 72 N N FDD CAA HAA1 SING N N 73 N N FDD CAA HAA2 SING N N 74 N N FDD CBA CGA SING N N 75 N N FDD CBA HBA1 SING N N 76 N N FDD CBA HBA2 SING N N 77 N N FDD CGA O1A SING N N 78 N N FDD CGA O2A DOUB N N 79 N N FDD O1A H1A SING N N 80 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 FDD SMILES ACDLabs 12.01 "O=C(O)CCC5=C(c4cc3C(=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Fe+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)C)C)C)C" FDD InChI InChI 1.03 "InChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25;/h11-14H,7-10H2,1-6H3,(H4,33,34,35,36,37,38,39,40);/q;+7/p-2/b23-11-,24-11-,25-12-,26-13-,27-12-,28-13-,29-14-,30-14-;" FDD InChIKey InChI 1.03 FALMRKXKKOZWNG-YDTHOXGASA-L FDD SMILES_CANONICAL CACTVS 3.370 "Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N@+]3[Fe@@+3]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6C(=C4)C(=C8C)CCC(O)=O)C)C" FDD SMILES CACTVS 3.370 "Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N+]3[Fe+3]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=C4)C(=C8C)CCC(O)=O)C)C" FDD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe@@+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C" FDD SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C" # _pdbx_chem_comp_identifier.comp_id FDD _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "[3,3'-(3,7,8,12,13,17-hexamethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(5+)" # 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 1 FDD FE 6 octahedron octahedral OCT FindGeo 1 FDD FE 6 octahedral octahedral OCT MetalCoord # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id FDD _pdbx_chem_comp_atom_coordination_sphere.atom_id FE _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Fe,N,N,N,N,N,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id FDD _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 FDD "Create component" 2005-09-26 RCSB FDD "Modify descriptor" 2011-06-04 RCSB FDD "Modify name" 2011-06-07 RCSB FDD "Modify descriptor" 2011-06-07 RCSB FDD "Modify identifier" 2011-06-07 RCSB FDD "Other modification" 2026-07-17 RCSB FDD "Other modification" 2026-07-31 RCSB FDD "Other modification" 2026-09-16 RCSB #