data_WUP # _chem_comp.id WUP _chem_comp.name "5,15-Diphenylporphyrin containing FE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H20 Fe N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-17 _chem_comp.pdbx_modified_date 2017-12-01 _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 516.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WUP _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 5XIB _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 WUP C32 C1 C 0 1 Y N N 71.148 -52.894 -10.357 ? ? ? C32 WUP 1 WUP C31 C2 C 0 1 Y N N 72.365 -52.233 -10.475 ? ? ? C31 WUP 2 WUP C30 C3 C 0 1 Y N N 72.942 -51.593 -9.382 ? ? ? C30 WUP 3 WUP C29 C4 C 0 1 Y N N 72.294 -51.606 -8.155 ? ? ? C29 WUP 4 WUP C28 C5 C 0 1 Y N N 71.078 -52.274 -8.029 ? ? ? C28 WUP 5 WUP C21 C6 C 0 1 Y N N 70.498 -52.910 -9.127 ? ? ? C21 WUP 6 WUP C18 C7 C 0 1 N N N 69.183 -53.606 -8.923 ? ? ? C18 WUP 7 WUP C8 C8 C 0 1 Y N N 67.986 -52.820 -8.566 ? ? ? C8 WUP 8 WUP C7 C9 C 0 1 Y N N 67.964 -51.430 -8.443 ? ? ? C7 WUP 9 WUP C6 C10 C 0 1 Y N N 66.688 -51.067 -8.125 ? ? ? C6 WUP 10 WUP N2 N1 N 0 1 Y N N 66.743 -53.320 -8.337 ? ? ? N2 WUP 11 WUP C5 C11 C 0 1 Y N N 66.021 -52.252 -8.014 ? ? ? C5 WUP 12 WUP C19 C12 C 0 1 N N N 64.577 -52.240 -7.749 ? ? ? C19 WUP 13 WUP C4 C13 C 0 1 N N N 63.727 -53.438 -7.800 ? ? ? C4 WUP 14 WUP N1 N2 N 0 1 N N N 64.151 -54.677 -8.026 ? ? ? N1 WUP 15 WUP C3 C14 C 0 1 N N N 62.379 -53.327 -7.601 ? ? ? C3 WUP 16 WUP C2 C15 C 0 1 N N N 61.925 -54.606 -7.720 ? ? ? C2 WUP 17 WUP C12 C16 C 0 1 N N N 69.122 -55.083 -9.012 ? ? ? C12 WUP 18 WUP C11 C17 C 0 1 N N N 70.236 -55.895 -9.215 ? ? ? C11 WUP 19 WUP C10 C18 C 0 1 N N N 69.818 -57.197 -9.214 ? ? ? C10 WUP 20 WUP N3 N3 N 0 1 N N N 68.010 -55.852 -8.878 ? ? ? N3 WUP 21 WUP C9 C19 C 0 1 N N N 68.471 -57.104 -8.997 ? ? ? C9 WUP 22 WUP C17 C20 C 0 1 N N N 67.649 -58.328 -8.959 ? ? ? C17 WUP 23 WUP C16 C21 C 0 1 N N N 66.188 -58.302 -8.751 ? ? ? C16 WUP 24 WUP C15 C22 C 0 1 N N N 65.496 -59.480 -8.687 ? ? ? C15 WUP 25 WUP C14 C23 C 0 1 N N N 64.204 -59.075 -8.487 ? ? ? C14 WUP 26 WUP N4 N4 N 0 1 N N N 65.433 -57.197 -8.596 ? ? ? N4 WUP 27 WUP C13 C24 C 0 1 N N N 64.170 -57.675 -8.445 ? ? ? C13 WUP 28 WUP C20 C25 C 0 1 N N N 62.948 -56.883 -8.195 ? ? ? C20 WUP 29 WUP C1 C26 C 0 1 N N N 63.022 -55.423 -7.982 ? ? ? C1 WUP 30 WUP C22 C27 C 0 1 Y N N 61.624 -57.584 -8.120 ? ? ? C22 WUP 31 WUP C27 C28 C 0 1 Y N N 60.822 -57.531 -6.995 ? ? ? C27 WUP 32 WUP C26 C29 C 0 1 Y N N 59.598 -58.189 -6.978 ? ? ? C26 WUP 33 WUP C25 C30 C 0 1 Y N N 59.187 -58.916 -8.083 ? ? ? C25 WUP 34 WUP C24 C31 C 0 1 Y N N 59.977 -58.969 -9.217 ? ? ? C24 WUP 35 WUP C23 C32 C 0 1 Y N N 61.187 -58.289 -9.242 ? ? ? C23 WUP 36 WUP FE FE1 FE 0 0 N N N 66.108 -55.269 -8.495 ? ? ? FE WUP 37 WUP H1 H1 H 0 1 N N N 70.711 -53.390 -11.211 ? ? ? H1 WUP 38 WUP H2 H2 H 0 1 N N N 72.871 -52.216 -11.429 ? ? ? H2 WUP 39 WUP H3 H3 H 0 1 N N N 73.891 -51.088 -9.488 ? ? ? H3 WUP 40 WUP H4 H4 H 0 1 N N N 72.729 -51.102 -7.304 ? ? ? H4 WUP 41 WUP H5 H5 H 0 1 N N N 70.579 -52.300 -7.071 ? ? ? H5 WUP 42 WUP H6 H6 H 0 1 N N N 68.804 -50.764 -8.575 ? ? ? H6 WUP 43 WUP H7 H7 H 0 1 N N N 66.296 -50.070 -7.992 ? ? ? H7 WUP 44 WUP H8 H8 H 0 1 N N N 64.113 -51.297 -7.502 ? ? ? H8 WUP 45 WUP H9 H9 H 0 1 N N N 61.807 -52.434 -7.397 ? ? ? H9 WUP 46 WUP H10 H10 H 0 1 N N N 60.898 -54.929 -7.628 ? ? ? H10 WUP 47 WUP H11 H11 H 0 1 N N N 71.252 -55.555 -9.350 ? ? ? H11 WUP 48 WUP H12 H12 H 0 1 N N N 70.412 -58.089 -9.352 ? ? ? H12 WUP 49 WUP H13 H13 H 0 1 N N N 68.136 -59.283 -9.089 ? ? ? H13 WUP 50 WUP H14 H14 H 0 1 N N N 65.877 -60.487 -8.773 ? ? ? H14 WUP 51 WUP H15 H15 H 0 1 N N N 63.350 -59.728 -8.379 ? ? ? H15 WUP 52 WUP H16 H16 H 0 1 N N N 61.148 -56.977 -6.127 ? ? ? H16 WUP 53 WUP H17 H17 H 0 1 N N N 58.967 -58.133 -6.103 ? ? ? H17 WUP 54 WUP H18 H18 H 0 1 N N N 58.245 -59.444 -8.059 ? ? ? H18 WUP 55 WUP H19 H19 H 0 1 N N N 59.655 -59.536 -10.078 ? ? ? H19 WUP 56 WUP H20 H20 H 0 1 N N N 61.794 -58.306 -10.135 ? ? ? H20 WUP 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 WUP C31 C32 DOUB Y N 1 WUP C31 C30 SING Y N 2 WUP C32 C21 SING Y N 3 WUP C30 C29 DOUB Y N 4 WUP C23 C24 DOUB Y N 5 WUP C23 C22 SING Y N 6 WUP C24 C25 SING Y N 7 WUP C11 C10 DOUB N N 8 WUP C11 C12 SING N N 9 WUP C10 C9 SING N N 10 WUP C21 C18 SING N N 11 WUP C21 C28 DOUB Y N 12 WUP C12 C18 DOUB N N 13 WUP C12 N3 SING N N 14 WUP C9 C17 SING N N 15 WUP C9 N3 DOUB N N 16 WUP C17 C16 DOUB N N 17 WUP C18 C8 SING N N 18 WUP N3 FE SING N N 19 WUP C16 C15 SING N N 20 WUP C16 N4 SING N N 21 WUP C15 C14 DOUB N N 22 WUP N4 FE SING N N 23 WUP N4 C13 SING N N 24 WUP C8 C7 DOUB Y N 25 WUP C8 N2 SING Y N 26 WUP FE N2 SING N N 27 WUP FE N1 SING N N 28 WUP C14 C13 SING N N 29 WUP C13 C20 DOUB N N 30 WUP C7 C6 SING Y N 31 WUP N2 C5 SING Y N 32 WUP C20 C22 SING N N 33 WUP C20 C1 SING N N 34 WUP C29 C28 SING Y N 35 WUP C6 C5 DOUB Y N 36 WUP C22 C27 DOUB Y N 37 WUP C25 C26 DOUB Y N 38 WUP N1 C1 DOUB N N 39 WUP N1 C4 SING N N 40 WUP C5 C19 SING N N 41 WUP C1 C2 SING N N 42 WUP C4 C19 DOUB N N 43 WUP C4 C3 SING N N 44 WUP C2 C3 DOUB N N 45 WUP C27 C26 SING Y N 46 WUP C32 H1 SING N N 47 WUP C31 H2 SING N N 48 WUP C30 H3 SING N N 49 WUP C29 H4 SING N N 50 WUP C28 H5 SING N N 51 WUP C7 H6 SING N N 52 WUP C6 H7 SING N N 53 WUP C19 H8 SING N N 54 WUP C3 H9 SING N N 55 WUP C2 H10 SING N N 56 WUP C11 H11 SING N N 57 WUP C10 H12 SING N N 58 WUP C17 H13 SING N N 59 WUP C15 H14 SING N N 60 WUP C14 H15 SING N N 61 WUP C27 H16 SING N N 62 WUP C26 H17 SING N N 63 WUP C25 H18 SING N N 64 WUP C24 H19 SING N N 65 WUP C23 H20 SING N N 66 # # 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 WUP InChI InChI 1.03 "InChI=1S/C32H20N4.Fe/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24;/h1-20H;/q-2;+2/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-;" WUP InChIKey InChI 1.03 XDBKRUAANNGFRW-RIEOGESVSA-N WUP SMILES_CANONICAL CACTVS 3.385 "[Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N@@]15)c8ccccc8" WUP SMILES CACTVS 3.385 "[Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8" WUP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1" WUP SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WUP "Create component" 2017-05-17 PDBJ WUP "Initial release" 2017-12-06 RCSB ##