data_ISW # _chem_comp.id ISW _chem_comp.name "{3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H34 Fe N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Isoporphyrin containing Fe" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 618.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ISW _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 3Q4E _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 ISW FE FE FE 0 0 N N N 18.752 70.284 2.327 ? ? ? FE ISW 1 ISW NA NA N 0 1 Y N N 17.893 69.184 3.738 ? ? ? NA ISW 2 ISW NB NB N 0 1 N N N 17.598 69.581 0.822 ? ? ? NB ISW 3 ISW NC NC N 0 1 Y N N 19.649 71.551 0.783 ? ? ? NC ISW 4 ISW ND ND N 0 1 N N N 19.915 71.042 3.789 ? ? ? ND ISW 5 ISW C1A C1A C 0 1 Y N N 18.199 69.085 5.075 ? ? ? C1A ISW 6 ISW O1A O1A O 0 1 N N N 15.442 68.764 9.860 ? ? ? O1A ISW 7 ISW C1B C1B C 0 1 N N N 16.641 68.617 1.050 ? ? ? C1B ISW 8 ISW C1C C1C C 0 1 Y N N 19.288 71.687 -0.548 ? ? ? C1C ISW 9 ISW C1D C1D C 0 1 N N N 20.940 71.951 3.452 ? ? ? C1D ISW 10 ISW O1D O1D O 0 1 N N N 20.717 72.788 10.435 ? ? ? O1D ISW 11 ISW C2A C2A C 0 1 Y N N 17.479 67.982 5.648 ? ? ? C2A ISW 12 ISW O2A O2A O 0 1 N N N 17.437 67.836 9.907 ? ? ? O2A ISW 13 ISW C2B C2B C 0 1 N N N 15.812 68.525 -0.116 ? ? ? C2B ISW 14 ISW C2C C2C C 0 1 Y N N 20.038 72.808 -1.132 ? ? ? C2C ISW 15 ISW C2D C2D C 0 1 N N N 21.622 72.306 4.658 ? ? ? C2D ISW 16 ISW O2D O2D O 0 1 N N N 21.026 70.660 9.877 ? ? ? O2D ISW 17 ISW C3A C3A C 0 1 Y N N 16.768 67.451 4.664 ? ? ? C3A ISW 18 ISW C3B C3B C 0 1 N N N 16.327 69.341 -1.054 ? ? ? C3B ISW 19 ISW C3C C3C C 0 1 Y N N 21.076 73.046 -0.302 ? ? ? C3C ISW 20 ISW C3D C3D C 0 1 N N N 20.950 71.539 5.789 ? ? ? C3D ISW 21 ISW C4A C4A C 0 1 Y N N 17.028 68.170 3.443 ? ? ? C4A ISW 22 ISW C4B C4B C 0 1 N N S 17.438 70.040 -0.473 ? ? ? C4B ISW 23 ISW C4C C4C C 0 1 Y N N 20.756 72.347 0.980 ? ? ? C4C ISW 24 ISW C4D C4D C 0 1 N N N 19.904 70.799 5.144 ? ? ? C4D ISW 25 ISW CAA CAA C 0 1 N N N 17.549 67.610 7.132 ? ? ? CAA ISW 26 ISW CAB CAB C 0 1 N N N 15.784 69.615 -2.486 ? ? ? CAB ISW 27 ISW CAC CAC C 0 1 N N N 22.251 74.026 -0.688 ? ? ? CAC ISW 28 ISW CAD CAD C 0 1 N N N 21.373 71.602 7.262 ? ? ? CAD ISW 29 ISW CBA CBA C 0 1 N N N 16.479 68.493 7.774 ? ? ? CBA ISW 30 ISW CBB CBB C 0 1 N N N 14.251 69.753 -2.418 ? ? ? CBB ISW 31 ISW CBC CBC C 0 1 N N N 22.737 75.185 0.253 ? ? ? CBC ISW 32 ISW CBD CBD C 0 1 N N N 20.345 72.249 8.157 ? ? ? CBD ISW 33 ISW CGA CGA C 0 1 N N N 16.469 68.338 9.267 ? ? ? CGA ISW 34 ISW CGD CGD C 0 1 N N N 20.742 71.883 9.571 ? ? ? CGD ISW 35 ISW CHA CHA C 0 1 N N N 19.037 69.918 5.762 ? ? ? CHA ISW 36 ISW CHB CHB C 0 1 N N N 16.461 67.904 2.211 ? ? ? CHB ISW 37 ISW CHC CHC C 0 1 N N N 18.228 70.992 -1.115 ? ? ? CHC ISW 38 ISW CHD CHD C 0 1 N N N 21.335 72.483 2.225 ? ? ? CHD ISW 39 ISW CMA CMA C 0 1 N N N 15.851 66.252 4.740 ? ? ? CMA ISW 40 ISW CMB CMB C 0 1 N N N 14.641 67.505 -0.227 ? ? ? CMB ISW 41 ISW CMC CMC C 0 1 N N N 20.137 73.019 -2.652 ? ? ? CMC ISW 42 ISW CMD CMD C 0 1 N N N 22.798 73.307 4.749 ? ? ? CMD ISW 43 ISW HO1D HO1D H 0 0 N N N 20.931 72.421 11.285 ? ? ? HO1D ISW 44 ISW HO2A HO2A H 0 0 N N N 17.243 67.848 10.837 ? ? ? HO2A ISW 45 ISW HAA HAA H 0 1 N N N 17.338 66.542 7.290 ? ? ? HAA ISW 46 ISW HAAA HAAA H 0 0 N N N 18.545 67.814 7.552 ? ? ? HAAA ISW 47 ISW HAB HAB H 0 1 N N N 16.383 69.695 -3.381 ? ? ? HAB ISW 48 ISW HAC HAC H 0 1 N N N 22.742 73.894 -1.641 ? ? ? HAC ISW 49 ISW HAD HAD H 0 1 N N N 21.536 70.573 7.616 ? ? ? HAD ISW 50 ISW HADA HADA H 0 0 N N N 22.301 72.189 7.327 ? ? ? HADA ISW 51 ISW HBA HBA H 0 1 N N N 16.689 69.544 7.527 ? ? ? HBA ISW 52 ISW HBAA HBAA H 0 0 N N N 15.494 68.203 7.379 ? ? ? HBAA ISW 53 ISW HBB HBB H 0 1 N N N 13.686 69.947 -3.318 ? ? ? HBB ISW 54 ISW HBBA HBBA H 0 0 N N N 13.742 69.656 -1.471 ? ? ? HBBA ISW 55 ISW HBC HBC H 0 1 N N N 23.546 75.829 -0.058 ? ? ? HBC ISW 56 ISW HBCA HBCA H 0 0 N N N 22.262 75.338 1.211 ? ? ? HBCA ISW 57 ISW HBD HBD H 0 1 N N N 20.344 73.341 8.023 ? ? ? HBD ISW 58 ISW HBDA HBDA H 0 0 N N N 19.337 71.874 7.926 ? ? ? HBDA ISW 59 ISW HHA HHA H 0 1 N N N 19.021 69.886 6.841 ? ? ? HHA ISW 60 ISW HHB HHB H 0 1 N N N 15.808 67.046 2.155 ? ? ? HHB ISW 61 ISW HHC HHC H 0 1 N N N 17.518 71.777 -1.416 ? ? ? HHC ISW 62 ISW HHD HHD H 0 1 N N N 22.227 73.092 2.253 ? ? ? HHD ISW 63 ISW HMA HMA H 0 1 N N N 15.408 66.065 3.751 ? ? ? HMA ISW 64 ISW HMAA HMAA H 0 0 N N N 16.427 65.370 5.056 ? ? ? HMAA ISW 65 ISW HMAB HMAB H 0 0 N N N 15.051 66.448 5.469 ? ? ? HMAB ISW 66 ISW HMB HMB H 0 1 N N N 14.149 67.616 -1.205 ? ? ? HMB ISW 67 ISW HMBA HMBA H 0 0 N N N 15.035 66.483 -0.129 ? ? ? HMBA ISW 68 ISW HMBB HMBB H 0 0 N N N 13.912 67.696 0.574 ? ? ? HMBB ISW 69 ISW HMC HMC H 0 1 N N N 19.539 73.896 -2.941 ? ? ? HMC ISW 70 ISW HMCA HMCA H 0 0 N N N 21.188 73.183 -2.931 ? ? ? HMCA ISW 71 ISW HMCB HMCB H 0 0 N N N 19.754 72.128 -3.171 ? ? ? HMCB ISW 72 ISW HMD HMD H 0 1 N N N 23.130 73.390 5.795 ? ? ? HMD ISW 73 ISW HMDA HMDA H 0 0 N N N 23.632 72.950 4.127 ? ? ? HMDA ISW 74 ISW HMDB HMDB H 0 0 N N N 22.469 74.293 4.390 ? ? ? HMDB ISW 75 ISW H33 H33 H 0 1 N N N 18.002 70.877 -0.910 ? ? ? H33 ISW 76 ISW H34 H34 H 0 1 N N N 18.679 70.448 -1.958 ? ? ? H34 ISW 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 ISW FE NA SING N N 1 ISW FE ND SING N N 2 ISW NA C1A SING Y N 3 ISW NB FE SING N N 4 ISW NB C1B DOUB N N 5 ISW NC FE SING N N 6 ISW NC C4C SING Y N 7 ISW ND C4D DOUB N N 8 ISW C1A C2A SING Y N 9 ISW C1A CHA DOUB N N 10 ISW C1B CHB SING N N 11 ISW C1C NC SING Y N 12 ISW C1D ND SING N N 13 ISW C1D C2D SING N N 14 ISW O1D HO1D SING N N 15 ISW C2A CAA SING N N 16 ISW O2A HO2A SING N N 17 ISW C2B C1B SING N N 18 ISW C2C C1C DOUB Y N 19 ISW C2C C3C SING Y N 20 ISW C2D CMD SING N N 21 ISW C2D C3D DOUB N N 22 ISW C3A C2A DOUB Y N 23 ISW C3A CMA SING N N 24 ISW C3B C2B DOUB N N 25 ISW C3B C4B SING N N 26 ISW C3C C4C DOUB Y N 27 ISW C3D CAD SING N N 28 ISW C4A NA SING Y N 29 ISW C4A C3A SING Y N 30 ISW C4B NB SING N N 31 ISW C4C CHD SING N N 32 ISW C4D C3D SING N N 33 ISW C4D CHA SING N N 34 ISW CAA CBA SING N N 35 ISW CAA HAA SING N N 36 ISW CAA HAAA SING N N 37 ISW CAB C3B SING N N 38 ISW CAB CBB DOUB N N 39 ISW CAB HAB SING N N 40 ISW CAC C3C SING N N 41 ISW CAC CBC DOUB N N 42 ISW CAC HAC SING N N 43 ISW CAD CBD SING N N 44 ISW CAD HAD SING N N 45 ISW CAD HADA SING N N 46 ISW CBA CGA SING N N 47 ISW CBA HBA SING N N 48 ISW CBA HBAA SING N N 49 ISW CBB HBB SING N N 50 ISW CBB HBBA SING N N 51 ISW CBC HBC SING N N 52 ISW CBC HBCA SING N N 53 ISW CBD CGD SING N N 54 ISW CBD HBD SING N N 55 ISW CBD HBDA SING N N 56 ISW CGA O1A DOUB N N 57 ISW CGA O2A SING N N 58 ISW CGD O1D SING N N 59 ISW CGD O2D DOUB N N 60 ISW CHA HHA SING N N 61 ISW CHB C4A DOUB N N 62 ISW CHB HHB SING N N 63 ISW CHC C1C SING N N 64 ISW CHC C4B SING N N 65 ISW CHC HHC SING N N 66 ISW CHD C1D DOUB N N 67 ISW CHD HHD SING N N 68 ISW CMA HMA SING N N 69 ISW CMA HMAA SING N N 70 ISW CMA HMAB SING N N 71 ISW CMB C2B SING N N 72 ISW CMB HMB SING N N 73 ISW CMB HMBA SING N N 74 ISW CMB HMBB SING N N 75 ISW CMC C2C SING N N 76 ISW CMC HMC SING N N 77 ISW CMC HMCA SING N N 78 ISW CMC HMCB SING N N 79 ISW CMD HMD SING N N 80 ISW CMD HMDA SING N N 81 ISW CMD HMDB SING N N 82 ISW C4B H33 SING N N 83 ISW CHC H34 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 ISW SMILES ACDLabs 12.01 "O=C(O)CCC3=C(C4=Cc1n6c(c(c1\C=C)C)CC2N5=C(C(=C2\C=C)C)C=C7C(=C(C8=CC3=N4[Fe]56N78)CCC(=O)O)C)C" ISW SMILES_CANONICAL CACTVS 3.370 "CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)[C@@H]6Cc8n5c(C=C13)c(C=C)c8C)C" ISW SMILES CACTVS 3.370 "CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)[CH]6Cc8n5c(C=C13)c(C=C)c8C)C" ISW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe@@]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C2)C=C)C)CCC(=O)O)C" ISW SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C2)C=C)C)CCC(=O)O)C" ISW InChI InChI 1.03 "InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13,15-16,29H,1-2,9-12,14H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t29-;/m0./s1" ISW InChIKey InChI 1.03 QSWMAEGFLATCMU-JMAPEOGHSA-L # _pdbx_chem_comp_identifier.comp_id ISW _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'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-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 ISW "Create component" 2011-06-02 RCSB ISW "Modify descriptor" 2011-06-04 RCSB ISW "Initial release" 2013-09-04 RCSB ISW "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ISW _pdbx_chem_comp_synonyms.name "Isoporphyrin containing Fe" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##