data_522 # _chem_comp.id 522 _chem_comp.name "Peroxidized Heme" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H34 Fe N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-15 _chem_comp.pdbx_modified_date 2015-08-28 _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 650.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 522 _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 5CJH _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 522 O1A O1 O 0 1 N N N 49.846 22.162 -15.289 ? ? ? O1A 522 1 522 CGA C1 C 0 1 N N N 48.814 22.322 -14.597 ? ? ? CGA 522 2 522 O2A O2 O 0 1 N N N 48.820 22.409 -13.352 ? ? ? O2A 522 3 522 CBA C2 C 0 1 N N N 47.495 22.448 -15.319 ? ? ? CBA 522 4 522 CAA C3 C 0 1 N N N 47.495 23.746 -16.134 ? ? ? CAA 522 5 522 C2A C4 C 0 1 N N N 46.183 23.911 -16.835 ? ? ? C2A 522 6 522 C1A C5 C 0 1 N N N 45.039 24.475 -16.319 ? ? ? C1A 522 7 522 CHA C6 C 0 1 N N N 44.961 25.083 -14.976 ? ? ? CHA 522 8 522 C3A C7 C 0 1 N N N 45.883 23.516 -18.126 ? ? ? C3A 522 9 522 CMA C8 C 0 1 N N N 46.792 22.844 -19.115 ? ? ? CMA 522 10 522 C4A C9 C 0 1 N N N 44.558 23.893 -18.285 ? ? ? C4A 522 11 522 CHB C10 C 0 1 N N N 43.819 23.667 -19.529 ? ? ? CHB 522 12 522 C1B C11 C 0 1 N N N 42.413 24.018 -19.745 ? ? ? C1B 522 13 522 C2B C12 C 0 1 N N N 41.768 23.801 -20.955 ? ? ? C2B 522 14 522 CMB C13 C 0 1 N N N 42.391 23.203 -22.179 ? ? ? CMB 522 15 522 C3B C14 C 0 1 N N N 40.459 24.229 -20.763 ? ? ? C3B 522 16 522 CAB C15 C 0 1 N N S 39.313 24.254 -21.732 ? ? ? CAB 522 17 522 O2 O3 O 0 1 N N N 39.614 25.070 -22.864 ? ? ? O2 522 18 522 O1 O4 O 0 1 N N N 40.116 26.305 -22.563 ? ? ? O1 522 19 522 CBB C16 C 0 1 N N N 38.965 22.922 -22.323 ? ? ? CBB 522 20 522 NA N1 N 0 1 N N R 44.042 24.515 -17.207 ? ? ? NA 522 21 522 FE FE1 FE 0 0 N N N 42.114 25.122 -16.877 ? ? ? FE 522 22 522 ND N2 N 0 1 N N N 42.577 25.631 -14.927 ? ? ? ND 522 23 522 C4D C17 C 0 1 N N N 43.765 25.605 -14.313 ? ? ? C4D 522 24 522 NB N3 N 0 1 N N N 41.643 24.572 -18.819 ? ? ? NB 522 25 522 C4B C18 C 0 1 N N N 40.462 24.688 -19.449 ? ? ? C4B 522 26 522 CHC C19 C 0 1 N N N 39.262 25.178 -18.782 ? ? ? CHC 522 27 522 NC N4 N 0 1 Y N N 40.156 25.676 -16.531 ? ? ? NC 522 28 522 C1C C20 C 0 1 Y N N 39.122 25.552 -17.364 ? ? ? C1C 522 29 522 C2C C21 C 0 1 Y N N 37.904 25.893 -16.799 ? ? ? C2C 522 30 522 CMC C22 C 0 1 N N N 36.583 25.891 -17.520 ? ? ? CMC 522 31 522 C3C C23 C 0 1 Y N N 38.213 26.197 -15.493 ? ? ? C3C 522 32 522 CAC C24 C 0 1 N N N 37.338 26.686 -14.392 ? ? ? CAC 522 33 522 CBC C25 C 0 1 N N N 36.091 27.060 -14.517 ? ? ? CBC 522 34 522 C4C C26 C 0 1 Y N N 39.588 26.036 -15.382 ? ? ? C4C 522 35 522 CHD C27 C 0 1 N N N 40.337 26.297 -14.153 ? ? ? CHD 522 36 522 C1D C28 C 0 1 N N N 41.777 26.103 -13.970 ? ? ? C1D 522 37 522 C2D C29 C 0 1 N N N 42.438 26.430 -12.791 ? ? ? C2D 522 38 522 CMD C30 C 0 1 N N N 41.834 26.988 -11.530 ? ? ? CMD 522 39 522 C3D C31 C 0 1 N N N 43.738 26.067 -13.001 ? ? ? C3D 522 40 522 CAD C32 C 0 1 N N N 44.884 26.266 -12.030 ? ? ? CAD 522 41 522 CBD C33 C 0 1 N N N 45.425 25.061 -11.317 ? ? ? CBD 522 42 522 CGD C34 C 0 1 N N N 46.450 25.498 -10.288 ? ? ? CGD 522 43 522 O2D O5 O 0 1 N N N 46.593 26.716 -9.979 ? ? ? O2D 522 44 522 O1D O6 O 0 1 N N N 47.101 24.580 -9.775 ? ? ? O1D 522 45 522 H1 H1 H 0 1 N N N 49.712 22.335 -13.033 ? ? ? H1 522 46 522 H2 H2 H 0 1 N N N 46.674 22.472 -14.587 ? ? ? H2 522 47 522 H3 H3 H 0 1 N N N 47.360 21.589 -15.993 ? ? ? H3 522 48 522 H4 H4 H 0 1 N N N 48.304 23.708 -16.879 ? ? ? H4 522 49 522 H5 H5 H 0 1 N N N 47.657 24.600 -15.459 ? ? ? H5 522 50 522 H6 H6 H 0 1 N N N 45.886 25.150 -14.423 ? ? ? H6 522 51 522 H7 H7 H 0 1 N N N 47.781 22.690 -18.659 ? ? ? H7 522 52 522 H8 H8 H 0 1 N N N 46.366 21.872 -19.403 ? ? ? H8 522 53 522 H9 H9 H 0 1 N N N 46.895 23.478 -20.008 ? ? ? H9 522 54 522 H10 H10 H 0 1 N N N 44.350 23.207 -20.349 ? ? ? H10 522 55 522 H11 H11 H 0 1 N N N 43.450 22.980 -21.981 ? ? ? H11 522 56 522 H12 H12 H 0 1 N N N 41.864 22.274 -22.442 ? ? ? H12 522 57 522 H13 H13 H 0 1 N N N 42.317 23.916 -23.014 ? ? ? H13 522 58 522 H14 H14 H 0 1 N N N 38.427 24.652 -21.216 ? ? ? H14 522 59 522 H15 H15 H 0 1 N N N 40.289 26.782 -23.366 ? ? ? H15 522 60 522 H16 H16 H 0 1 N N N 38.715 22.217 -21.517 ? ? ? H16 522 61 522 H17 H17 H 0 1 N N N 38.100 23.033 -22.994 ? ? ? H17 522 62 522 H18 H18 H 0 1 N N N 39.824 22.538 -22.893 ? ? ? H18 522 63 522 H19 H19 H 0 1 N N N 38.378 25.278 -19.395 ? ? ? H19 522 64 522 H20 H20 H 0 1 N N N 36.114 24.900 -17.425 ? ? ? H20 522 65 522 H21 H21 H 0 1 N N N 35.923 26.652 -17.078 ? ? ? H21 522 66 522 H22 H22 H 0 1 N N N 36.746 26.119 -18.584 ? ? ? H22 522 67 522 H23 H23 H 0 1 N N N 37.771 26.736 -13.404 ? ? ? H23 522 68 522 H24 H24 H 0 1 N N N 35.540 27.400 -13.653 ? ? ? H24 522 69 522 H25 H25 H 0 1 N N N 35.612 27.028 -15.485 ? ? ? H25 522 70 522 H26 H26 H 0 1 N N N 39.778 26.665 -13.305 ? ? ? H26 522 71 522 H27 H27 H 0 1 N N N 42.624 27.138 -10.779 ? ? ? H27 522 72 522 H28 H28 H 0 1 N N N 41.351 27.951 -11.750 ? ? ? H28 522 73 522 H29 H29 H 0 1 N N N 41.086 26.283 -11.139 ? ? ? H29 522 74 522 H30 H30 H 0 1 N N N 45.716 26.712 -12.594 ? ? ? H30 522 75 522 H31 H31 H 0 1 N N N 44.541 26.974 -11.261 ? ? ? H31 522 76 522 H32 H32 H 0 1 N N N 44.602 24.533 -10.813 ? ? ? H32 522 77 522 H33 H33 H 0 1 N N N 45.901 24.388 -12.045 ? ? ? H33 522 78 522 H34 H34 H 0 1 N N N 47.703 24.938 -9.134 ? ? ? H34 522 79 # # 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 522 O2 O1 SING N N 1 522 O2 CAB SING N N 2 522 CBB CAB SING N N 3 522 CMB C2B SING N N 4 522 CAB C3B SING N N 5 522 C2B C3B DOUB N N 6 522 C2B C1B SING N N 7 522 C3B C4B SING N N 8 522 C1B CHB SING N N 9 522 C1B NB DOUB N N 10 522 CHB C4A DOUB N N 11 522 C4B NB SING N N 12 522 C4B CHC DOUB N N 13 522 CMA C3A SING N N 14 522 NB FE SING N N 15 522 CHC C1C SING N N 16 522 C4A C3A SING N N 17 522 C4A NA SING N N 18 522 C3A C2A DOUB N N 19 522 CMC C2C SING N N 20 522 C1C C2C DOUB Y N 21 522 C1C NC SING Y N 22 522 NA FE SING N N 23 522 NA C1A SING N N 24 522 FE NC SING N N 25 522 FE ND SING N N 26 522 C2A C1A SING N N 27 522 C2A CAA SING N N 28 522 C2C C3C SING Y N 29 522 NC C4C SING Y N 30 522 C1A CHA DOUB N N 31 522 CAA CBA SING N N 32 522 C3C C4C DOUB Y N 33 522 C3C CAC SING N N 34 522 C4C CHD SING N N 35 522 CBA CGA SING N N 36 522 O1A CGA DOUB N N 37 522 CHA C4D SING N N 38 522 ND C4D DOUB N N 39 522 ND C1D SING N N 40 522 CGA O2A SING N N 41 522 CBC CAC DOUB N N 42 522 C4D C3D SING N N 43 522 CHD C1D DOUB N N 44 522 C1D C2D SING N N 45 522 C3D C2D DOUB N N 46 522 C3D CAD SING N N 47 522 C2D CMD SING N N 48 522 CAD CBD SING N N 49 522 CBD CGD SING N N 50 522 CGD O2D DOUB N N 51 522 CGD O1D SING N N 52 522 O2A H1 SING N N 53 522 CBA H2 SING N N 54 522 CBA H3 SING N N 55 522 CAA H4 SING N N 56 522 CAA H5 SING N N 57 522 CHA H6 SING N N 58 522 CMA H7 SING N N 59 522 CMA H8 SING N N 60 522 CMA H9 SING N N 61 522 CHB H10 SING N N 62 522 CMB H11 SING N N 63 522 CMB H12 SING N N 64 522 CMB H13 SING N N 65 522 CAB H14 SING N N 66 522 O1 H15 SING N N 67 522 CBB H16 SING N N 68 522 CBB H17 SING N N 69 522 CBB H18 SING N N 70 522 CHC H19 SING N N 71 522 CMC H20 SING N N 72 522 CMC H21 SING N N 73 522 CMC H22 SING N N 74 522 CAC H23 SING N N 75 522 CBC H24 SING N N 76 522 CBC H25 SING N N 77 522 CHD H26 SING N N 78 522 CMD H27 SING N N 79 522 CMD H28 SING N N 80 522 CMD H29 SING N N 81 522 CAD H30 SING N N 82 522 CAD H31 SING N N 83 522 CBD H32 SING N N 84 522 CBD H33 SING N N 85 522 O1D H34 SING N N 86 # # 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 522 SMILES ACDLabs 12.01 "O=C(O)CCC=2C1=CC8=N7[Fe]53N1C(C=2C)=CC4=N3C(C(=C4C)C(OO)C)=Cc6n5c(c(c6C)[C@H]=C)C=C7C(C)=C8CCC(=O)O" 522 InChI InChI 1.03 "InChI=1S/C34H36N4O6.Fe/c1-7-21-16(2)26-14-31-34(20(6)44-43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26;/h7,12-15,20H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-12-,25-13-,26-14-,27-12-,28-13-,29-15-,30-15-,31-14-;/t20-;/m0./s1" 522 InChIKey InChI 1.03 OKPCXGMPQJNPGA-HGMAEFONSA-L 522 SMILES_CANONICAL CACTVS 3.385 "C[C@H](OO)C1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C" 522 SMILES CACTVS 3.385 "C[CH](OO)C1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C" 522 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)[C@H](C)OO)C)CCC(=O)O)C" 522 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C(C)OO)C)CCC(=O)O)C" # _pdbx_chem_comp_identifier.comp_id 522 _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'-[7-ethenyl-12-(1-hydroperoxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 522 "Create component" 2015-07-15 RCSB 522 "Initial release" 2015-09-02 RCSB ##