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 2 _chem_comp.pdbx_initial_date 2013-03-27 _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 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 Corina _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 # # 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 WPC C24 C24 C 0 1 Y N N 69.129 -51.307 -9.124 0.159 4.511 -2.521 C24 WPC 1 WPC C23 C23 C 0 1 Y N N 70.512 -51.271 -9.377 1.130 5.115 -3.302 C23 WPC 2 WPC C22 C22 C 0 1 Y N N 71.209 -52.457 -9.656 2.440 4.666 -3.324 C22 WPC 3 WPC C21 C21 C 0 1 Y N N 70.533 -53.687 -9.678 2.862 3.591 -2.560 C21 WPC 4 WPC C6 C6 C 0 1 Y N N 68.503 -52.533 -9.160 0.543 3.422 -1.747 C6 WPC 5 WPC C7 C7 C 0 1 N N N 67.110 -52.951 -8.966 -0.179 2.548 -0.826 C7 WPC 6 WPC N3 N3 N 0 1 N N N 66.138 -52.055 -8.671 -1.201 2.588 0.025 N3 WPC 7 WPC C4 C4 C 0 1 N N N 64.876 -52.450 -8.291 -1.907 1.790 0.817 C4 WPC 8 WPC C1 C1 C 0 1 Y N N 63.874 -51.472 -7.873 -3.098 1.840 1.665 C1 WPC 9 WPC C25 C25 C 0 1 Y N N 63.903 -50.109 -7.739 -3.733 2.865 2.355 C25 WPC 10 WPC C26 C26 C 0 1 Y N N 62.749 -49.469 -7.285 -4.870 2.538 3.076 C26 WPC 11 WPC C27 C27 C 0 1 Y N N 61.600 -50.224 -6.982 -5.373 1.249 3.114 C27 WPC 12 WPC C28 C28 C 0 1 Y N N 61.610 -51.618 -7.140 -4.774 0.205 2.427 C28 WPC 13 WPC C2 C2 C 0 1 Y N N 62.777 -52.208 -7.572 -3.634 0.497 1.688 C2 WPC 14 WPC N2 N2 N 0 1 N N N 66.907 -54.280 -9.091 0.666 1.495 -0.760 N2 WPC 15 WPC N6 N6 N 0 1 Y N N 63.694 -56.334 -8.283 -0.684 -1.522 -0.732 N6 WPC 16 WPC N4 N4 N 1 1 N N N 66.202 -56.845 -9.114 1.598 -0.429 0.879 N4 WPC 17 WPC N1 N1 N 1 1 N N N 64.430 -53.752 -8.277 -1.638 0.466 0.827 N1 WPC 18 WPC C3 C3 C 0 1 N N N 63.138 -53.582 -7.881 -2.764 -0.283 0.829 C3 WPC 19 WPC N7 N7 N 0 1 N N N 62.256 -54.612 -7.663 -2.903 -1.325 -0.002 N7 WPC 20 WPC C16 C16 C 0 1 Y N N 62.479 -55.857 -8.081 -1.983 -1.879 -0.817 C16 WPC 21 WPC C5 C5 C 0 1 Y N N 69.176 -53.681 -9.423 1.914 2.961 -1.759 C5 WPC 22 WPC C8 C8 C 0 1 N N N 68.166 -54.748 -9.292 1.967 1.857 -0.827 C8 WPC 23 WPC N5 N5 N 0 1 N N N 68.465 -56.051 -9.549 2.856 1.377 0.062 N5 WPC 24 WPC C11 C11 C 0 1 N N N 67.539 -57.057 -9.397 2.722 0.331 0.897 C11 WPC 25 WPC C10 C10 C 0 1 Y N N 67.853 -58.438 -9.780 3.595 -0.431 1.765 C10 WPC 26 WPC C20 C20 C 0 1 Y N N 69.014 -59.080 -10.160 4.700 -0.118 2.548 C20 WPC 27 WPC C19 C19 C 0 1 Y N N 68.959 -60.455 -10.384 5.320 -1.162 3.216 C19 WPC 28 WPC C18 C18 C 0 1 Y N N 67.754 -61.145 -10.191 4.870 -2.469 3.121 C18 WPC 29 WPC C17 C17 C 0 1 Y N N 66.613 -60.450 -9.782 3.764 -2.814 2.360 C17 WPC 30 WPC C9 C9 C 0 1 Y N N 66.715 -59.115 -9.574 3.112 -1.789 1.685 C9 WPC 31 WPC C12 C12 C 0 1 N N N 65.722 -58.112 -9.220 1.919 -1.748 0.844 C12 WPC 32 WPC N8 N8 N 0 1 N N N 64.445 -58.500 -8.890 1.301 -2.530 -0.040 N8 WPC 33 WPC C15 C15 C 0 1 Y N N 63.458 -57.596 -8.627 0.218 -2.562 -0.803 C15 WPC 34 WPC C14 C14 C 0 1 Y N N 62.113 -58.048 -8.261 -0.496 -3.474 -1.696 C14 WPC 35 WPC C32 C32 C 0 1 Y N N 61.469 -59.252 -8.403 -0.076 -4.551 -2.470 C32 WPC 36 WPC C13 C13 C 0 1 Y N N 61.464 -56.917 -7.924 -1.921 -3.041 -1.675 C13 WPC 37 WPC C29 C29 C 0 1 Y N N 60.103 -56.906 -7.669 -2.878 -3.741 -2.407 C29 WPC 38 WPC C30 C30 C 0 1 Y N N 59.415 -58.128 -7.737 -2.439 -4.814 -3.164 C30 WPC 39 WPC C31 C31 C 0 1 Y N N 60.105 -59.305 -8.106 -1.044 -5.224 -3.199 C31 WPC 40 WPC FE FE FE 0 0 N N N 65.323 -55.301 -8.704 -0.014 -0.002 0.099 FE WPC 41 WPC H1 H1 H 0 1 N N N 68.577 -50.404 -8.909 -0.858 4.875 -2.510 H1 WPC 42 WPC H2 H2 H 0 1 N N N 71.039 -50.329 -9.357 0.857 5.962 -3.914 H2 WPC 43 WPC H3 H3 H 0 1 N N N 72.270 -52.423 -9.855 3.155 5.171 -3.957 H3 WPC 44 WPC H4 H4 H 0 1 N N N 71.057 -54.608 -9.887 3.888 3.254 -2.585 H4 WPC 45 WPC H5 H5 H 0 1 N N N 64.793 -49.546 -7.978 -3.354 3.876 2.330 H5 WPC 46 WPC H6 H6 H 0 1 N N N 62.737 -48.396 -7.166 -5.381 3.315 3.625 H6 WPC 47 WPC H7 H7 H 0 1 N N N 60.708 -49.729 -6.627 -6.259 1.050 3.698 H7 WPC 48 WPC H8 H8 H 0 1 N N N 60.731 -52.209 -6.930 -5.178 -0.797 2.464 H8 WPC 49 WPC H9 H9 H 0 1 N N N 69.938 -58.534 -10.280 5.061 0.896 2.633 H9 WPC 50 WPC H10 H10 H 0 1 N N N 69.842 -60.987 -10.705 6.182 -0.950 3.831 H10 WPC 51 WPC H11 H11 H 0 1 N N N 67.708 -62.211 -10.358 5.399 -3.244 3.655 H11 WPC 52 WPC H12 H12 H 0 1 N N N 65.674 -60.963 -9.635 3.423 -3.837 2.295 H12 WPC 53 WPC H13 H13 H 0 1 N N N 62.001 -60.132 -8.734 0.961 -4.850 -2.502 H13 WPC 54 WPC H14 H14 H 0 1 N N N 59.588 -55.988 -7.426 -3.920 -3.458 -2.384 H14 WPC 55 WPC H15 H15 H 0 1 N N N 58.360 -58.169 -7.508 -3.160 -5.374 -3.742 H15 WPC 56 WPC H16 H16 H 0 1 N N N 59.577 -60.246 -8.158 -0.748 -6.063 -3.810 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 WPC C19 C18 SING Y N 1 WPC C19 C20 DOUB Y N 2 WPC C18 C17 DOUB Y N 3 WPC C20 C10 SING Y N 4 WPC C17 C9 SING Y N 5 WPC C10 C9 DOUB Y N 6 WPC C10 C11 SING N N 7 WPC C21 C22 DOUB Y N 8 WPC C21 C5 SING Y N 9 WPC C22 C23 SING Y N 10 WPC C9 C12 SING N N 11 WPC N5 C11 SING N N 12 WPC N5 C8 DOUB N N 13 WPC C5 C8 SING N N 14 WPC C5 C6 DOUB Y N 15 WPC C11 N4 DOUB N N 16 WPC C23 C24 DOUB Y N 17 WPC C8 N2 SING N N 18 WPC C12 N4 SING N N 19 WPC C12 N8 DOUB N N 20 WPC C6 C24 SING Y N 21 WPC C6 C7 SING N N 22 WPC N4 FE SING N N 23 WPC N2 C7 SING N N 24 WPC N2 FE SING N N 25 WPC C7 N3 DOUB N N 26 WPC N8 C15 SING N N 27 WPC FE N6 SING N N 28 WPC FE N1 SING N N 29 WPC N3 C4 SING N N 30 WPC C15 N6 SING Y N 31 WPC C15 C14 DOUB Y N 32 WPC C32 C14 SING Y N 33 WPC C32 C31 DOUB Y N 34 WPC C4 N1 DOUB N N 35 WPC C4 C1 SING N N 36 WPC N6 C16 SING Y N 37 WPC N1 C3 SING N N 38 WPC C14 C13 SING Y N 39 WPC C31 C30 SING Y N 40 WPC C16 C13 DOUB Y N 41 WPC C16 N7 SING N N 42 WPC C13 C29 SING Y N 43 WPC C3 N7 DOUB N N 44 WPC C3 C2 SING N N 45 WPC C1 C25 SING Y N 46 WPC C1 C2 DOUB Y N 47 WPC C25 C26 DOUB Y N 48 WPC C30 C29 DOUB Y N 49 WPC C2 C28 SING Y N 50 WPC C26 C27 SING Y N 51 WPC C28 C27 DOUB Y N 52 WPC C24 H1 SING N N 53 WPC C23 H2 SING N N 54 WPC C22 H3 SING N N 55 WPC C21 H4 SING N N 56 WPC C25 H5 SING N N 57 WPC C26 H6 SING N N 58 WPC C27 H7 SING N N 59 WPC C28 H8 SING N N 60 WPC C20 H9 SING N N 61 WPC C19 H10 SING N N 62 WPC C18 H11 SING N N 63 WPC C17 H12 SING N N 64 WPC C32 H13 SING N N 65 WPC C29 H14 SING N N 66 WPC C30 H15 SING N N 67 WPC C31 H16 SING N N 68 # # 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+)" # # 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 # _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 ? ##