data_HP5 # _chem_comp.id HP5 _chem_comp.name "Peroxidized Heme Form 2" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H32 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 2016-08-10 _chem_comp.pdbx_modified_date 2016-08-18 _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 648.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HP5 _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 5L05 _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 HP5 O2 O1 O 0 1 N N N -12.304 -67.190 -32.725 ? ? ? O2 HP5 1 HP5 O2A O2 O 0 1 N N N -6.809 -58.417 -39.291 ? ? ? O2A HP5 2 HP5 CGA C1 C 0 1 N N N -6.383 -59.488 -38.766 ? ? ? CGA HP5 3 HP5 O1A O3 O 0 1 N N N -5.137 -59.863 -38.780 ? ? ? O1A HP5 4 HP5 CBA C2 C 0 1 N N N -7.297 -60.491 -38.041 ? ? ? CBA HP5 5 HP5 CAA C3 C 0 1 N N N -7.403 -61.685 -38.920 ? ? ? CAA HP5 6 HP5 C2A C4 C 0 1 N N N -8.378 -62.672 -38.441 ? ? ? C2A HP5 7 HP5 C1A C5 C 0 1 N N N -9.722 -62.658 -38.815 ? ? ? C1A HP5 8 HP5 CHA C6 C 0 1 N N N -10.700 -62.211 -39.525 ? ? ? CHA HP5 9 HP5 C3A C7 C 0 1 N N N -8.173 -63.810 -37.648 ? ? ? C3A HP5 10 HP5 CMA C8 C 0 1 N N N -6.898 -64.290 -37.054 ? ? ? CMA HP5 11 HP5 C4A C9 C 0 1 N N N -9.341 -64.466 -37.548 ? ? ? C4A HP5 12 HP5 CHB C10 C 0 1 N N N -10.051 -65.449 -36.905 ? ? ? CHB HP5 13 HP5 C1B C11 C 0 1 Y N N -10.866 -66.380 -36.485 ? ? ? C1B HP5 14 HP5 C2B C12 C 0 1 Y N N -11.126 -67.588 -35.713 ? ? ? C2B HP5 15 HP5 CMB C13 C 0 1 N N N -9.922 -68.179 -35.092 ? ? ? CMB HP5 16 HP5 C3B C14 C 0 1 Y N N -12.535 -67.750 -35.648 ? ? ? C3B HP5 17 HP5 CAB C15 C 0 1 N N N -13.176 -68.742 -34.833 ? ? ? CAB HP5 18 HP5 O1 O4 O 0 1 N N N -13.115 -68.271 -33.372 ? ? ? O1 HP5 19 HP5 CBB C16 C 0 1 N N N -13.106 -69.948 -35.309 ? ? ? CBB HP5 20 HP5 NB N1 N 0 1 Y N N -12.169 -65.878 -36.988 ? ? ? NB HP5 21 HP5 NA N2 N 0 1 N N N -10.361 -63.811 -38.297 ? ? ? NA HP5 22 HP5 FE FE1 FE 0 0 N N N -12.469 -64.232 -38.308 ? ? ? FE HP5 23 HP5 ND N3 N 0 1 N N R -12.730 -62.558 -39.507 ? ? ? ND HP5 24 HP5 C4D C17 C 0 1 N N N -11.849 -61.681 -40.130 ? ? ? C4D HP5 25 HP5 C3D C18 C 0 1 N N N -12.398 -60.909 -41.086 ? ? ? C3D HP5 26 HP5 CAD C19 C 0 1 N N N -11.620 -59.963 -41.920 ? ? ? CAD HP5 27 HP5 CBD C20 C 0 1 N N N -11.250 -58.629 -41.288 ? ? ? CBD HP5 28 HP5 CGD C21 C 0 1 N N N -10.665 -57.640 -42.298 ? ? ? CGD HP5 29 HP5 O1D O5 O 0 1 N N N -10.053 -56.654 -41.780 ? ? ? O1D HP5 30 HP5 O2D O6 O 0 1 N N N -11.001 -57.732 -43.559 ? ? ? O2D HP5 31 HP5 NC N4 N 0 1 N N N -14.509 -64.543 -38.166 ? ? ? NC HP5 32 HP5 C1C C22 C 0 1 N N N -15.242 -65.439 -37.330 ? ? ? C1C HP5 33 HP5 CHC C23 C 0 1 N N N -14.279 -66.122 -36.741 ? ? ? CHC HP5 34 HP5 C4B C24 C 0 1 Y N N -13.202 -66.751 -36.407 ? ? ? C4B HP5 35 HP5 C2C C25 C 0 1 N N N -16.617 -65.224 -37.397 ? ? ? C2C HP5 36 HP5 CMC C26 C 0 1 N N N -17.546 -66.010 -36.646 ? ? ? CMC HP5 37 HP5 C3C C27 C 0 1 N N N -16.794 -64.110 -38.191 ? ? ? C3C HP5 38 HP5 CAC C28 C 0 1 N N N -18.064 -63.435 -38.640 ? ? ? CAC HP5 39 HP5 CBC C29 C 0 1 N N N -19.239 -64.061 -38.807 ? ? ? CBC HP5 40 HP5 C4C C30 C 0 1 N N N -15.452 -63.632 -38.605 ? ? ? C4C HP5 41 HP5 CHD C31 C 0 1 N N N -15.237 -62.586 -39.558 ? ? ? CHD HP5 42 HP5 C1D C32 C 0 1 N N N -13.959 -62.159 -39.992 ? ? ? C1D HP5 43 HP5 C2D C33 C 0 1 N N N -13.761 -61.125 -41.017 ? ? ? C2D HP5 44 HP5 CMD C34 C 0 1 N N N -14.812 -60.400 -41.771 ? ? ? CMD HP5 45 HP5 H1 H1 H 0 1 N N N -12.504 -67.156 -31.797 ? ? ? H1 HP5 46 HP5 H2 H2 H 0 1 N N N -4.616 -59.214 -39.238 ? ? ? H2 HP5 47 HP5 H3 H3 H 0 1 N N N -8.292 -60.050 -37.880 ? ? ? H3 HP5 48 HP5 H4 H4 H 0 1 N N N -6.859 -60.771 -37.072 ? ? ? H4 HP5 49 HP5 H5 H5 H 0 1 N N N -6.416 -62.167 -38.975 ? ? ? H5 HP5 50 HP5 H6 H6 H 0 1 N N N -7.706 -61.354 -39.924 ? ? ? H6 HP5 51 HP5 H7 H7 H 0 1 N N N -10.227 -62.454 -40.465 ? ? ? H7 HP5 52 HP5 H8 H8 H 0 1 N N N -7.082 -65.214 -36.487 ? ? ? H8 HP5 53 HP5 H9 H9 H 0 1 N N N -6.173 -64.491 -37.856 ? ? ? H9 HP5 54 HP5 H10 H10 H 0 1 N N N -6.495 -63.520 -36.380 ? ? ? H10 HP5 55 HP5 H11 H11 H 0 1 N N N -9.418 -65.471 -36.030 ? ? ? H11 HP5 56 HP5 H12 H12 H 0 1 N N N -9.747 -67.711 -34.112 ? ? ? H12 HP5 57 HP5 H13 H13 H 0 1 N N N -10.071 -69.261 -34.960 ? ? ? H13 HP5 58 HP5 H14 H14 H 0 1 N N N -9.052 -68.005 -35.742 ? ? ? H14 HP5 59 HP5 H15 H15 H 0 1 N N N -12.988 -70.787 -34.639 ? ? ? H15 HP5 60 HP5 H16 H16 H 0 1 N N N -13.166 -70.112 -36.375 ? ? ? H16 HP5 61 HP5 H17 H17 H 0 1 N N N -12.213 -59.750 -42.822 ? ? ? H17 HP5 62 HP5 H18 H18 H 0 1 N N N -10.684 -60.465 -42.207 ? ? ? H18 HP5 63 HP5 H19 H19 H 0 1 N N N -10.505 -58.808 -40.499 ? ? ? H19 HP5 64 HP5 H20 H20 H 0 1 N N N -12.154 -58.186 -40.845 ? ? ? H20 HP5 65 HP5 H21 H21 H 0 1 N N N -9.880 -56.001 -42.448 ? ? ? H21 HP5 66 HP5 H22 H22 H 0 1 N N N -14.798 -66.274 -35.806 ? ? ? H22 HP5 67 HP5 H23 H23 H 0 1 N N N -17.011 -66.826 -36.138 ? ? ? H23 HP5 68 HP5 H24 H24 H 0 1 N N N -18.042 -65.375 -35.897 ? ? ? H24 HP5 69 HP5 H25 H25 H 0 1 N N N -18.301 -66.434 -37.325 ? ? ? H25 HP5 70 HP5 H26 H26 H 0 1 N N N -18.026 -62.375 -38.841 ? ? ? H26 HP5 71 HP5 H27 H27 H 0 1 N N N -20.106 -63.505 -39.132 ? ? ? H27 HP5 72 HP5 H28 H28 H 0 1 N N N -19.318 -65.121 -38.616 ? ? ? H28 HP5 73 HP5 H29 H29 H 0 1 N N N -16.104 -62.092 -39.972 ? ? ? H29 HP5 74 HP5 H30 H30 H 0 1 N N N -15.800 -60.800 -41.500 ? ? ? H30 HP5 75 HP5 H31 H31 H 0 1 N N N -14.769 -59.329 -41.522 ? ? ? H31 HP5 76 HP5 H32 H32 H 0 1 N N N -14.646 -60.532 -42.850 ? ? ? H32 HP5 77 # # 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 HP5 O2D CGD DOUB N N 1 HP5 CGD O1D SING N N 2 HP5 CGD CBD SING N N 3 HP5 CAD CBD SING N N 4 HP5 CAD C3D SING N N 5 HP5 CMD C2D SING N N 6 HP5 C3D C2D DOUB N N 7 HP5 C3D C4D SING N N 8 HP5 C2D C1D SING N N 9 HP5 C4D CHA DOUB N N 10 HP5 C4D ND SING N N 11 HP5 C1D CHD DOUB N N 12 HP5 C1D ND SING N N 13 HP5 CHD C4C SING N N 14 HP5 CHA C1A SING N N 15 HP5 ND FE SING N N 16 HP5 O2A CGA DOUB N N 17 HP5 CAA C2A SING N N 18 HP5 CAA CBA SING N N 19 HP5 C1A C2A SING N N 20 HP5 C1A NA DOUB N N 21 HP5 CBC CAC DOUB N N 22 HP5 O1A CGA SING N N 23 HP5 CGA CBA SING N N 24 HP5 CAC C3C SING N N 25 HP5 C4C C3C SING N N 26 HP5 C4C NC DOUB N N 27 HP5 C2A C3A DOUB N N 28 HP5 FE NA SING N N 29 HP5 FE NC SING N N 30 HP5 FE NB SING N N 31 HP5 NA C4A SING N N 32 HP5 C3C C2C DOUB N N 33 HP5 NC C1C SING N N 34 HP5 C3A C4A SING N N 35 HP5 C3A CMA SING N N 36 HP5 C4A CHB DOUB N N 37 HP5 C2C C1C SING N N 38 HP5 C2C CMC SING N N 39 HP5 C1C CHC DOUB N N 40 HP5 NB C1B SING Y N 41 HP5 NB C4B SING Y N 42 HP5 CHB C1B SING N N 43 HP5 CHC C4B SING N N 44 HP5 C1B C2B DOUB Y N 45 HP5 C4B C3B DOUB Y N 46 HP5 C2B C3B SING Y N 47 HP5 C2B CMB SING N N 48 HP5 C3B CAB SING N N 49 HP5 CBB CAB DOUB N N 50 HP5 CAB O1 SING N N 51 HP5 O1 O2 SING N N 52 HP5 O2 H1 SING N N 53 HP5 O1A H2 SING N N 54 HP5 CBA H3 SING N N 55 HP5 CBA H4 SING N N 56 HP5 CAA H5 SING N N 57 HP5 CAA H6 SING N N 58 HP5 CHA H7 SING N N 59 HP5 CMA H8 SING N N 60 HP5 CMA H9 SING N N 61 HP5 CMA H10 SING N N 62 HP5 CHB H11 SING N N 63 HP5 CMB H12 SING N N 64 HP5 CMB H13 SING N N 65 HP5 CMB H14 SING N N 66 HP5 CBB H15 SING N N 67 HP5 CBB H16 SING N N 68 HP5 CAD H17 SING N N 69 HP5 CAD H18 SING N N 70 HP5 CBD H19 SING N N 71 HP5 CBD H20 SING N N 72 HP5 O1D H21 SING N N 73 HP5 CHC H22 SING N N 74 HP5 CMC H23 SING N N 75 HP5 CMC H24 SING N N 76 HP5 CMC H25 SING N N 77 HP5 CAC H26 SING N N 78 HP5 CBC H27 SING N N 79 HP5 CBC H28 SING N N 80 HP5 CHD H29 SING N N 81 HP5 CMD H30 SING N N 82 HP5 CMD H31 SING N N 83 HP5 CMD H32 SING N N 84 # # 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 HP5 SMILES ACDLabs 12.01 "OOC(\c3c(c2C=C1C(=C(CCC(=O)O)C7=N1[Fe]46n2c3C=C5N4=C(C(=C5C)[C@H]=C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)C)=C" HP5 InChI InChI 1.03 "InChI=1S/C34H34N4O6.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;/h7,12-15H,1,6,8-11H2,2-5H3,(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-;" HP5 InChIKey InChI 1.03 NXBKHEUPFTWXKQ-FPZTWHSASA-L HP5 SMILES_CANONICAL CACTVS 3.385 "CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(c3C)C(=C)OO)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C" HP5 SMILES CACTVS 3.385 "CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(c3C)C(=C)OO)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C" HP5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c2n3c(c1C(=C)OO)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C" HP5 SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c2n3c(c1C(=C)OO)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C" # _pdbx_chem_comp_identifier.comp_id HP5 _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-hydroperoxyethenyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]di(propanoato)(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 HP5 "Create component" 2016-08-10 RCSB HP5 "Modify value order" 2016-08-12 RCSB HP5 "Initial release" 2016-08-23 RCSB ##