data_WPC # _chem_comp.id WPC _chem_comp.name "[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H16 Fe N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Phthalocyanine containing Fe" _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2013-03-27 _chem_comp.pdbx_modified_date 2026-07-31 _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 568.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WPC _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 3W8O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _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 WPC C24 C24 C 0 1 Y N N N N N 69.129 -51.307 -9.124 4.546 -3.209 -0.178 C24 WPC 1 WPC C23 C23 C 0 1 Y N N N N N 70.512 -51.271 -9.377 5.899 -2.950 -0.238 C23 WPC 2 WPC C22 C22 C 0 1 Y N N N N N 71.209 -52.457 -9.656 6.388 -1.643 -0.287 C22 WPC 3 WPC C21 C21 C 0 1 Y N N N N N 70.533 -53.687 -9.678 5.538 -0.557 -0.277 C21 WPC 4 WPC C6 C6 C 0 1 Y N N N N N 68.503 -52.533 -9.160 3.685 -2.117 -0.168 C6 WPC 5 WPC C7 C7 C 0 1 N N N N N N 67.110 -52.951 -8.966 2.252 -1.996 -0.114 C7 WPC 6 WPC N3 N3 N 0 1 N N N N N N 66.138 -52.055 -8.671 1.402 -3.066 -0.056 N3 WPC 7 WPC C4 C4 C 0 1 N N N N N N 64.876 -52.450 -8.291 0.037 -3.003 0.001 C4 WPC 8 WPC C1 C1 C 0 1 Y N N N N N 63.874 -51.472 -7.873 -0.814 -4.162 0.067 C1 WPC 9 WPC C25 C25 C 0 1 Y N N N N N 63.903 -50.109 -7.739 -0.556 -5.529 0.089 C25 WPC 10 WPC C26 C26 C 0 1 Y N N N N N 62.749 -49.469 -7.285 -1.641 -6.378 0.157 C26 WPC 11 WPC C27 C27 C 0 1 Y N N N N N 61.600 -50.224 -6.982 -2.947 -5.888 0.202 C27 WPC 12 WPC C28 C28 C 0 1 Y N N N N N 61.610 -51.618 -7.140 -3.207 -4.533 0.180 C28 WPC 13 WPC C2 C2 C 0 1 Y N N N N N 62.777 -52.208 -7.572 -2.117 -3.673 0.112 C2 WPC 14 WPC N2 N2 N -1 1 N N N N N N 66.907 -54.280 -9.091 1.905 -0.706 -0.130 N2 WPC 15 WPC N6 N6 N -1 1 Y N N N N N 63.694 -56.334 -8.283 -1.897 0.722 0.001 N6 WPC 16 WPC N4 N4 N 0 1 N N N N N N 66.202 -56.845 -9.114 0.715 1.910 -0.135 N4 WPC 17 WPC N1 N1 N 0 1 N N N N N N 64.430 -53.752 -8.277 -0.708 -1.893 0.006 N1 WPC 18 WPC C3 C3 C 0 1 N N N N N N 63.138 -53.582 -7.881 -1.997 -2.240 0.071 C3 WPC 19 WPC N7 N7 N 0 1 N N N N N N 62.256 -54.612 -7.663 -3.067 -1.388 0.098 N7 WPC 20 WPC C16 C16 C 0 1 Y N N N N N 62.479 -55.857 -8.081 -3.006 -0.022 0.067 C16 WPC 21 WPC C5 C5 C 0 1 Y N N N N N 69.176 -53.681 -9.423 4.173 -0.814 -0.217 C5 WPC 22 WPC C8 C8 C 0 1 N N N N N N 68.166 -54.748 -9.292 3.014 0.038 -0.189 C8 WPC 23 WPC N5 N5 N 0 1 N N N N N N 68.465 -56.051 -9.549 3.075 1.405 -0.222 N5 WPC 24 WPC C11 C11 C 0 1 N N N N N N 67.539 -57.057 -9.397 2.005 2.256 -0.194 C11 WPC 25 WPC C10 C10 C 0 1 Y N N N N N 67.853 -58.438 -9.780 2.125 3.690 -0.225 C10 WPC 26 WPC C20 C20 C 0 1 Y N N N N N 69.014 -59.080 -10.160 3.216 4.550 -0.287 C20 WPC 27 WPC C19 C19 C 0 1 Y N N N N N 68.959 -60.455 -10.384 2.956 5.905 -0.301 C19 WPC 28 WPC C18 C18 C 0 1 Y N N N N N 67.754 -61.145 -10.191 1.650 6.395 -0.256 C18 WPC 29 WPC C17 C17 C 0 1 Y N N N N N 66.613 -60.450 -9.782 0.565 5.546 -0.195 C17 WPC 30 WPC C9 C9 C 0 1 Y N N N N N 66.715 -59.115 -9.574 0.822 4.179 -0.181 C9 WPC 31 WPC C12 C12 C 0 1 N N N N N N 65.722 -58.112 -9.220 -0.029 3.020 -0.123 C12 WPC 32 WPC N8 N8 N 0 1 N N N N N N 64.445 -58.500 -8.890 -1.394 3.083 -0.068 N8 WPC 33 WPC C15 C15 C 0 1 Y N N N N N 63.458 -57.596 -8.627 -2.244 2.013 -0.008 C15 WPC 34 WPC C14 C14 C 0 1 Y N N N N N 62.113 -58.048 -8.261 -3.677 2.134 0.054 C14 WPC 35 WPC C32 C32 C 0 1 Y N N N N N 61.469 -59.252 -8.403 -4.537 3.226 0.072 C32 WPC 36 WPC C13 C13 C 0 1 Y N N N N N 61.464 -56.917 -7.924 -4.165 0.830 0.103 C13 WPC 37 WPC C29 C29 C 0 1 Y N N N N N 60.103 -56.906 -7.669 -5.530 0.574 0.170 C29 WPC 38 WPC C30 C30 C 0 1 Y N N N N N 59.415 -58.128 -7.737 -6.379 1.661 0.187 C30 WPC 39 WPC C31 C31 C 0 1 Y N N N N N 60.105 -59.305 -8.106 -5.891 2.967 0.139 C31 WPC 40 WPC FE FE FE ? 0 N N N N N N 65.323 -55.301 -8.704 0.001 0.007 -0.120 FE WPC 41 WPC H1 H1 H 0 1 N N N N N N 68.577 -50.404 -8.909 4.221 -4.094 -0.146 H1 WPC 42 WPC H2 H2 H 0 1 N N N N N N 71.039 -50.329 -9.357 6.508 -3.670 -0.246 H2 WPC 43 WPC H3 H3 H 0 1 N N N N N N 72.270 -52.423 -9.855 7.320 -1.501 -0.327 H3 WPC 44 WPC H4 H4 H 0 1 N N N N N N 71.057 -54.608 -9.887 5.874 0.324 -0.310 H4 WPC 45 WPC H5 H5 H 0 1 N N N N N N 64.793 -49.546 -7.978 0.325 -5.865 0.058 H5 WPC 46 WPC H6 H6 H 0 1 N N N N N N 62.737 -48.396 -7.166 -1.497 -7.310 0.173 H6 WPC 47 WPC H7 H7 H 0 1 N N N N N N 60.708 -49.729 -6.627 -3.666 -6.496 0.248 H7 WPC 48 WPC H8 H8 H 0 1 N N N N N N 60.731 -52.209 -6.930 -4.091 -4.207 0.211 H8 WPC 49 WPC H9 H9 H 0 1 N N N N N N 69.938 -58.534 -10.280 4.100 4.224 -0.317 H9 WPC 50 WPC H10 H10 H 0 1 N N N N N N 69.842 -60.987 -10.705 3.675 6.513 -0.342 H10 WPC 51 WPC H11 H11 H 0 1 N N N N N N 67.708 -62.211 -10.358 1.507 7.327 -0.268 H11 WPC 52 WPC H12 H12 H 0 1 N N N N N N 65.674 -60.963 -9.635 -0.316 5.882 -0.165 H12 WPC 53 WPC H13 H13 H 0 1 N N N N N N 62.001 -60.132 -8.734 -4.212 4.111 0.039 H13 WPC 54 WPC H14 H14 H 0 1 N N N N N N 59.588 -55.988 -7.426 -5.865 -0.307 0.203 H14 WPC 55 WPC H15 H15 H 0 1 N N N N N N 58.360 -58.169 -7.508 -7.311 1.518 0.233 H15 WPC 56 WPC H16 H16 H 0 1 N N N N N N 59.577 -60.246 -8.158 -6.499 3.688 0.152 H16 WPC 57 # 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 WPC C19 C18 SING Y N 1 N N WPC C19 C20 DOUB Y N 2 N N WPC C18 C17 DOUB Y N 3 N N WPC C20 C10 SING Y N 4 N N WPC C17 C9 SING Y N 5 N N WPC C10 C9 DOUB Y N 6 N N WPC C10 C11 SING N N 7 N N WPC C21 C22 DOUB Y N 8 N N WPC C21 C5 SING Y N 9 N N WPC C22 C23 SING Y N 10 N N WPC C9 C12 SING N N 11 N N WPC N5 C11 SING N N 12 N N WPC N5 C8 DOUB N N 13 N N WPC C5 C8 SING N N 14 N N WPC C5 C6 DOUB Y N 15 N N WPC C11 N4 DOUB N N 16 N N WPC C23 C24 DOUB Y N 17 N N WPC C8 N2 SING N N 18 N N WPC C12 N4 SING N N 19 N N WPC C12 N8 DOUB N N 20 N N WPC C6 C24 SING Y N 21 N N WPC C6 C7 SING N N 22 N N WPC N4 FE SING N N 23 Y N WPC N2 C7 SING N N 24 N N WPC N2 FE SING N N 25 Y N WPC C7 N3 DOUB N N 26 N N WPC N8 C15 SING N N 27 N N WPC FE N6 SING N N 28 Y N WPC FE N1 SING N N 29 Y N WPC N3 C4 SING N N 30 N N WPC C15 N6 SING Y N 31 N N WPC C15 C14 DOUB Y N 32 N N WPC C32 C14 SING Y N 33 N N WPC C32 C31 DOUB Y N 34 N N WPC C4 N1 DOUB N N 35 N N WPC C4 C1 SING N N 36 N N WPC N6 C16 SING Y N 37 N N WPC N1 C3 SING N N 38 N N WPC C14 C13 SING Y N 39 N N WPC C31 C30 SING Y N 40 N N WPC C16 C13 DOUB Y N 41 N N WPC C16 N7 SING N N 42 N N WPC C13 C29 SING Y N 43 N N WPC C3 N7 DOUB N N 44 N N WPC C3 C2 SING N N 45 N N WPC C1 C25 SING Y N 46 N N WPC C1 C2 DOUB Y N 47 N N WPC C25 C26 DOUB Y N 48 N N WPC C30 C29 DOUB Y N 49 N N WPC C2 C28 SING Y N 50 N N WPC C26 C27 SING Y N 51 N N WPC C28 C27 DOUB Y N 52 N N WPC C24 H1 SING N N 53 N N WPC C23 H2 SING N N 54 N N WPC C22 H3 SING N N 55 N N WPC C21 H4 SING N N 56 N N WPC C25 H5 SING N N 57 N N WPC C26 H6 SING N N 58 N N WPC C27 H7 SING N N 59 N N WPC C28 H8 SING N N 60 N N WPC C20 H9 SING N N 61 N N WPC C19 H10 SING N N 62 N N WPC C18 H11 SING N N 63 N N WPC C17 H12 SING N N 64 N N WPC C32 H13 SING N N 65 N N WPC C29 H14 SING N N 66 N N WPC C30 H15 SING N N 67 N N WPC C31 H16 SING N N 68 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 WPC SMILES ACDLabs 12.01 "N1=C5c%12c(C=4N=C8c%11ccccc%11C7=NC%10=[N+]6C(=Nc3n(c1c2ccccc23)[Fe]6([N+]=45)N78)c9ccccc9%10)cccc%12" WPC InChI InChI 1.03 "InChI=1S/C32H16N8.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+4" WPC InChIKey InChI 1.03 OZJJLOPWWRQASN-UHFFFAOYSA-N WPC SMILES_CANONICAL CACTVS 3.370 "c1ccc2c(c1)C3=NC4=[N@@+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N@+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12" WPC SMILES CACTVS 3.370 "c1ccc2c(c1)C3=NC4=[N+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12" WPC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3nc-4[n+]5c(nc6c7ccccc7c8n6[Fe]59n3c2nc-1[n+]9c(n8)-c2c1cccc2)-c1c4cccc1" WPC SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3nc-4[n+]5c(nc6c7ccccc7c8n6[Fe]59n3c2nc-1[n+]9c(n8)-c2c1cccc2)-c1c4cccc1" # _pdbx_chem_comp_identifier.comp_id WPC _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 "[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron(2+)" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id WPC _pdbx_chem_comp_synonyms.name "Phthalocyanine containing Fe" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # 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 _pdbx_chem_comp_atom_coordination.representative_entry_id 1 WPC FE 6 octahedron octahedral OCT FindGeo 3W8O 1 WPC FE 6 octahedral octahedral OCT MetalCoord 3W8O # _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 WPC _pdbx_chem_comp_atom_coordination_sphere.atom_id FE _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Fe,N,N,N,N,N,O}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 3W8O # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 WPC HIS None "Metal coordination" "Any position" FE NE2 ? ? "Amino-acid side chain" 2 WPC TYR None "Metal coordination" "Any position" FE OH ? ? "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 WPC "Create component" 2013-03-27 PDBJ WPC "Modify name" 2013-04-01 PDBJ WPC "Initial release" 2014-01-29 RCSB WPC "Modify synonyms" 2021-03-01 PDBE WPC "Other modification" 2026-07-17 RCSB WPC "Other modification" 2026-07-31 RCSB #