data_VER # _chem_comp.id VER _chem_comp.name IRON-OCTAETHYLPORPHYRIN _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H27 Fe N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms VERDOHEME _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2004-07-28 _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 547.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VER _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 1TWR _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 VER FE FE1 FE 0 0 N N R N N N 18.497 0.031 4.745 0.553 0.040 -0.466 FE VER 1 VER NA N1 N 0 1 N N R N N N 19.110 1.346 6.132 0.085 1.295 -1.724 NA VER 2 VER NB N2 N 0 1 Y N N N N N 20.377 -0.628 4.574 1.692 1.069 0.581 NB VER 3 VER NC N3 N 0 1 N N R N N N 17.912 -1.231 3.306 1.544 -1.511 -0.448 NC VER 4 VER ND N4 N 0 1 N N R N N N 16.623 0.742 4.877 -1.122 -0.654 -0.069 ND VER 5 VER C1A C1 C 0 1 N N N N N N 18.326 2.297 6.822 -1.160 1.396 -2.219 C1A VER 6 VER CHA C2 C 0 1 N N N N N N 16.944 2.484 6.632 -2.290 0.850 -1.572 CHA VER 7 VER C4D C3 C 0 1 N N N N N N 16.147 1.767 5.719 -2.288 -0.096 -0.534 C4D VER 8 VER C1B C4 C 0 1 Y N N N N N 21.529 -0.191 5.261 1.856 2.427 0.408 C1B VER 9 VER CHB C5 C 0 1 N N N N N N 21.539 0.829 6.228 1.397 3.082 -0.740 CHB VER 10 VER C4A C6 C 0 1 N N N N N N 20.412 1.549 6.636 0.654 2.504 -1.799 C4A VER 11 VER C1C C7 C 0 1 N N N N N N 18.695 -2.156 2.611 2.760 -1.552 0.123 C1C VER 12 VER O O1 O 1 1 N N N N N N 20.056 -2.344 2.818 3.242 -0.575 0.898 O VER 13 VER C4B C8 C 0 1 Y N N N N N 20.843 -1.629 3.739 2.786 0.516 1.201 C4B VER 14 VER C1D C9 C 0 1 N N N N N N 15.493 0.346 4.153 -1.311 -1.966 0.282 C1D VER 15 VER CHD C10 C 0 1 N N N N N N 15.501 -0.651 3.173 -0.336 -2.952 0.012 CHD VER 16 VER C4C C11 C 0 1 N N N N N N 16.632 -1.391 2.766 0.996 -2.734 -0.348 C4C VER 17 VER C3A C12 C 0 1 N N N N N N 20.432 2.617 7.646 0.132 3.057 -3.045 C3A VER 18 VER CMA C13 C 0 1 N N N N N N 19.142 3.081 7.761 -1.023 2.354 -3.310 CMA VER 19 VER C2B C14 C 0 1 Y N N N N N 22.739 -0.928 4.844 2.697 2.802 1.454 C2B VER 20 VER CMB C15 C 0 1 N N N N N N 24.240 -0.831 5.434 2.983 4.214 1.895 CMB VER 21 VER C3B C16 C 0 1 Y N N N N N 22.282 -1.825 3.893 3.232 1.634 2.027 C3B VER 22 VER CAB C17 C 0 1 N N N N N N 23.073 -2.753 3.204 4.080 1.554 3.230 CAB VER 23 VER CBB C18 C 0 1 N N N N N N 23.476 -2.520 1.828 5.148 2.337 3.344 CBB VER 24 VER C2C C19 C 0 1 N N N N N N 17.925 -2.897 1.634 3.259 -2.826 -0.235 C2C VER 25 VER CMC C20 C 0 1 N N N N N N 18.468 -3.982 0.691 4.705 -3.248 -0.273 CMC VER 26 VER C3C C21 C 0 1 N N N N N N 16.630 -2.435 1.711 2.156 -3.615 -0.546 C3C VER 27 VER CAC C22 C 0 1 N N N N N N 15.512 -2.856 0.934 2.151 -5.022 -0.978 CAC VER 28 VER CBC C23 C 0 1 N N N N N N 14.973 -4.212 0.778 0.999 -5.635 -1.237 CBC VER 29 VER C2D C24 C 0 1 N N N N N N 14.309 1.122 4.558 -2.664 -2.016 0.594 C2D VER 30 VER CMD C25 C 0 1 N N N N N N 12.879 1.012 4.023 -3.358 -3.120 1.350 CMD VER 31 VER C3D C26 C 0 1 N N N N N N 14.710 1.994 5.518 -3.269 -0.866 0.084 C3D VER 32 VER CAD C27 C 0 1 N N N N N N 13.805 3.012 6.217 -4.732 -0.519 0.185 CAD VER 33 VER CBD C28 C 0 1 N N N N N N 13.099 2.501 7.467 -4.959 0.386 1.398 CBD VER 34 VER CGD C29 C 0 1 N N N N N N 12.218 3.561 8.123 -6.422 0.733 1.498 CGD VER 35 VER O1D O2 O 0 1 N N N N N N 11.593 3.243 9.147 -6.857 1.522 2.493 O1D VER 36 VER O2D O3 O 0 1 N N N N N N 12.144 4.711 7.620 -7.203 0.302 0.684 O2D VER 37 VER C1 C30 C 0 1 N N N N N N 21.668 3.118 8.419 0.732 4.167 -3.870 C1 VER 38 VER H1 H1 H 0 1 N N N N N N 16.456 3.237 7.234 -3.256 1.194 -1.910 H1 VER 39 VER H2 H2 H 0 1 N N N N N N 22.485 1.074 6.689 1.633 4.132 -0.828 H2 VER 40 VER H3 H3 H 0 1 N N N N N N 14.563 -0.874 2.686 -0.652 -3.981 0.092 H3 VER 41 VER H4 H4 H 0 1 N N N N N N 18.796 3.868 8.414 -1.687 2.484 -4.151 H4 VER 42 VER H5 H5 H 0 1 N N N N N N 24.818 -0.101 4.848 2.259 4.511 2.655 H5 VER 43 VER H6 H6 H 0 1 N N N N N N 24.201 -0.509 6.485 3.988 4.268 2.312 H6 VER 44 VER H7 H7 H 0 1 N N N N N N 24.723 -1.817 5.371 2.907 4.885 1.040 H7 VER 45 VER H8 H8 H 0 1 N N N N N N 23.389 -3.657 3.704 3.833 0.859 4.019 H8 VER 46 VER H10 H10 H 0 1 N N N N N N 24.086 -3.248 1.313 5.394 3.032 2.555 H10 VER 47 VER H11 H11 H 0 1 N N N N N N 23.165 -1.619 1.320 5.769 2.279 4.226 H11 VER 48 VER H13 H13 H 0 1 N N N N N N 19.543 -4.123 0.875 4.772 -4.290 -0.587 H13 VER 49 VER H14 H14 H 0 1 N N N N N N 17.937 -4.928 0.876 5.248 -2.620 -0.978 H14 VER 50 VER H15 H15 H 0 1 N N N N N N 18.312 -3.672 -0.353 5.141 -3.140 0.721 H15 VER 51 VER H16 H16 H 0 1 N N N N N N 14.996 -2.078 0.391 3.083 -5.557 -1.084 H16 VER 52 VER H18 H18 H 0 1 N N N N N N 14.111 -4.382 0.150 0.067 -5.099 -1.130 H18 VER 53 VER H19 H19 H 0 1 N N N N N N 15.438 -5.040 1.292 0.996 -6.667 -1.554 H19 VER 54 VER H21 H21 H 0 1 N N N N N N 12.318 0.280 4.622 -3.340 -2.897 2.417 H21 VER 55 VER H22 H22 H 0 1 N N N N N N 12.387 1.993 4.088 -4.391 -3.198 1.013 H22 VER 56 VER H23 H23 H 0 1 N N N N N N 12.905 0.684 2.973 -2.844 -4.064 1.168 H23 VER 57 VER H24 H24 H 0 1 N N N N N N 14.423 3.876 6.504 -5.045 0.002 -0.720 H24 VER 58 VER H25 H25 H 0 1 N N N N N N 13.036 3.333 5.499 -5.315 -1.432 0.298 H25 VER 59 VER H26 H26 H 0 1 N N N N N N 12.469 1.643 7.189 -4.646 -0.135 2.303 H26 VER 60 VER H27 H27 H 0 1 N N N N N N 13.860 2.178 8.193 -4.376 1.299 1.284 H27 VER 61 VER H28 H28 H 0 1 N N N N N N 11.086 3.986 9.452 -7.804 1.717 2.517 H28 VER 62 VER H29 H29 H 0 1 N N N N N N 21.370 3.924 9.105 1.419 3.744 -4.602 H29 VER 63 VER H30 H30 H 0 1 N N N N N N 22.101 2.287 8.996 -0.062 4.706 -4.386 H30 VER 64 VER H31 H31 H 0 1 N N N N N N 22.415 3.500 7.708 1.273 4.853 -3.218 H31 VER 65 # 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 VER CMC C2C SING N N 1 VER CBC CAC DOUB N N 2 VER CAC C3C SING N N 3 VER C2C C3C DOUB N N 4 VER C2C C1C SING N N 5 VER C3C C4C SING N N 6 VER CBB CAB DOUB N N 7 VER C1C O DOUB N N 8 VER C1C NC SING N N 9 VER C4C CHD SING N N 10 VER C4C NC DOUB N N 11 VER O C4B SING N N 12 VER CHD C1D DOUB N N 13 VER CAB C3B SING N N 14 VER NC FE SING N N 15 VER C4B C3B DOUB Y N 16 VER C4B NB SING Y N 17 VER C3B C2B SING Y N 18 VER CMD C2D SING N N 19 VER C1D C2D SING N N 20 VER C1D ND SING N N 21 VER C2D C3D DOUB N N 22 VER NB FE SING N N 23 VER NB C1B SING Y N 24 VER FE ND SING N N 25 VER FE NA SING N N 26 VER C2B C1B DOUB Y N 27 VER C2B CMB SING N N 28 VER ND C4D SING N N 29 VER C1B CHB SING N N 30 VER C3D C4D SING N N 31 VER C3D CAD SING N N 32 VER C4D CHA DOUB N N 33 VER NA C4A SING N N 34 VER NA C1A DOUB N N 35 VER CAD CBD SING N N 36 VER CHB C4A DOUB N N 37 VER CHA C1A SING N N 38 VER C4A C3A SING N N 39 VER C1A CMA SING N N 40 VER CBD CGD SING N N 41 VER O2D CGD DOUB N N 42 VER C3A CMA DOUB N N 43 VER C3A C1 SING N N 44 VER CGD O1D SING N N 45 VER CHA H1 SING N N 46 VER CHB H2 SING N N 47 VER CHD H3 SING N N 48 VER CMA H4 SING N N 49 VER CMB H5 SING N N 50 VER CMB H6 SING N N 51 VER CMB H7 SING N N 52 VER CAB H8 SING N N 53 VER CBB H10 SING N N 54 VER CBB H11 SING N N 55 VER CMC H13 SING N N 56 VER CMC H14 SING N N 57 VER CMC H15 SING N N 58 VER CAC H16 SING N N 59 VER CBC H18 SING N N 60 VER CBC H19 SING N N 61 VER CMD H21 SING N N 62 VER CMD H22 SING N N 63 VER CMD H23 SING N N 64 VER CAD H24 SING N N 65 VER CAD H25 SING N N 66 VER CBD H26 SING N N 67 VER CBD H27 SING N N 68 VER O1D H28 SING N N 69 VER C1 H29 SING N N 70 VER C1 H30 SING N N 71 VER C1 H31 SING N N 72 # 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 VER SMILES ACDLabs 14.52 "O=C(O)CCC1=C(C)C2=CC3=[N+]4C(=[O+]c5c(C=C)c(C)c6C=C7[N+]8=C(C=C1N2[Fe]84n65)C=C7C)C(C)=C3C=C" VER InChI InChI 1.06 "InChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H2-,31,32,33,34,35,36);/q;+4/p-1/b19-12-,23-13-,24-14-,25-13-,26-12-,27-14-;" VER InChIKey InChI 1.06 BSJYCJIPLWGQSG-DWJCAOJKSA-M VER SMILES_CANONICAL CACTVS 3.385 "CC1=CC2=[N@@+]3C1=Cc4n5c([O+]=C6C(=C(C=C)C7=[N@+]6[Fe@]35[N@@]8C(=C7)C(=C(CCC(O)=O)C8=C2)C)C)c(C=C)c4C" VER SMILES CACTVS 3.385 "CC1=CC2=[N+]3C1=Cc4n5c([O+]=C6C(=C(C=C)C7=[N+]6[Fe]35[N]8C(=C7)C(=C(CCC(O)=O)C8=C2)C)C)c(C=C)c4C" VER SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8)C)C)C=C)C(=C3C=C)C" VER SMILES "OpenEye OEToolkits" 3.1.0.0 "Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8)C)C)C=C)C(=C3C=C)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 VER "SYSTEMATIC NAME" ACDLabs 14.52 "(SP-4-2)-[(21R,23R)-10-(2-carboxyethyl)-5,20-diethenyl-4,9,15,19-tetramethyl-2-oxa-21,22,23,24-tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-ium-21,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]iron(3+)" VER "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[5,10-bis(ethenyl)-4,9,14,20-tetramethyl-7-oxonia-2,23-diaza-22,25-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-3,5,7,9,11(25),12,14,16,18(22),19,21(24)-undecaen-15-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 VER "Modify synonyms" 2020-06-11 PDBE VER "Modify descriptor" 2023-09-23 RCSB VER "Other modification" 2025-11-10 RCSB #