data_WXP # _chem_comp.id WXP _chem_comp.name "5,10,15-Triphenylporphyrin cpntaining FE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H24 Fe N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-19 _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 592.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WXP _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 5XIC _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 WXP CBL C1 C 0 1 Y N N 29.699 3.083 5.117 ? ? ? CBL WXP 1 WXP CBM C2 C 0 1 Y N N 30.880 2.991 4.396 ? ? ? CBM WXP 2 WXP CBN C3 C 0 1 Y N N 32.093 2.961 5.048 ? ? ? CBN WXP 3 WXP CBO C4 C 0 1 Y N N 32.108 3.010 6.424 ? ? ? CBO WXP 4 WXP CBP C5 C 0 1 Y N N 30.925 3.089 7.147 ? ? ? CBP WXP 5 WXP CBK C6 C 0 1 Y N N 29.684 3.128 6.517 ? ? ? CBK WXP 6 WXP CAC C7 C 0 1 N N N 28.450 3.195 7.223 ? ? ? CAC WXP 7 WXP CAT C8 C 0 1 N N N 28.244 4.218 8.172 ? ? ? CAT WXP 8 WXP CAU C9 C 0 1 N N N 29.067 5.163 8.664 ? ? ? CAU WXP 9 WXP CAV C10 C 0 1 N N N 28.458 5.946 9.540 ? ? ? CAV WXP 10 WXP CAW C11 C 0 1 N N N 27.178 5.586 9.659 ? ? ? CAW WXP 11 WXP NAX N1 N 0 1 N N N 27.098 4.528 8.821 ? ? ? NAX WXP 12 WXP CAR C12 C 0 1 N N N 27.517 2.190 6.874 ? ? ? CAR WXP 13 WXP NAS N2 N 0 1 N N N 26.262 1.985 7.341 ? ? ? NAS WXP 14 WXP CAQ C13 C 0 1 N N N 27.598 1.171 5.984 ? ? ? CAQ WXP 15 WXP CAP C14 C 0 1 N N N 26.502 0.439 5.947 ? ? ? CAP WXP 16 WXP CAO C15 C 0 1 N N N 25.606 0.919 6.800 ? ? ? CAO WXP 17 WXP CAB C16 C 0 1 N N N 24.331 0.440 7.056 ? ? ? CAB WXP 18 WXP CAZ C17 C 0 1 Y N N 23.909 -0.706 6.326 ? ? ? CAZ WXP 19 WXP CBA C18 C 0 1 Y N N 23.772 -1.940 6.969 ? ? ? CBA WXP 20 WXP CBB C19 C 0 1 Y N N 23.364 -3.100 6.315 ? ? ? CBB WXP 21 WXP CBC C20 C 0 1 Y N N 23.077 -3.060 4.961 ? ? ? CBC WXP 22 WXP CBD C21 C 0 1 Y N N 23.195 -1.846 4.305 ? ? ? CBD WXP 23 WXP CBE C22 C 0 1 Y N N 23.591 -0.674 4.969 ? ? ? CBE WXP 24 WXP CAM C23 C 0 1 Y N N 23.393 0.923 7.932 ? ? ? CAM WXP 25 WXP NAN N3 N 0 1 Y N N 23.506 2.039 8.650 ? ? ? NAN WXP 26 WXP CAL C24 C 0 1 Y N N 22.181 0.454 8.274 ? ? ? CAL WXP 27 WXP CAK C25 C 0 1 Y N N 21.621 1.271 9.161 ? ? ? CAK WXP 28 WXP CAJ C26 C 0 1 Y N N 22.447 2.284 9.405 ? ? ? CAJ WXP 29 WXP CAA C27 C 0 1 N N N 22.279 3.356 10.218 ? ? ? CAA WXP 30 WXP CAH C28 C 0 1 N N N 23.067 4.418 10.523 ? ? ? CAH WXP 31 WXP NAI N4 N 0 1 N N N 24.314 4.626 10.109 ? ? ? NAI WXP 32 WXP CAG C29 C 0 1 N N N 22.783 5.470 11.279 ? ? ? CAG WXP 33 WXP CAF C30 C 0 1 N N N 23.848 6.268 11.322 ? ? ? CAF WXP 34 WXP CAE C31 C 0 1 N N N 24.858 5.745 10.602 ? ? ? CAE WXP 35 WXP CAD C32 C 0 1 N N N 26.153 6.185 10.384 ? ? ? CAD WXP 36 WXP CAY C33 C 0 1 Y N N 26.459 7.417 11.031 ? ? ? CAY WXP 37 WXP CBF C34 C 0 1 Y N N 26.461 7.515 12.434 ? ? ? CBF WXP 38 WXP CBG C35 C 0 1 Y N N 26.741 8.725 13.082 ? ? ? CBG WXP 39 WXP CBH C36 C 0 1 Y N N 27.026 9.861 12.333 ? ? ? CBH WXP 40 WXP CBI C37 C 0 1 Y N N 27.029 9.783 10.941 ? ? ? CBI WXP 41 WXP CBJ C38 C 0 1 Y N N 26.736 8.579 10.299 ? ? ? CBJ WXP 42 WXP FE FE1 FE 0 0 N N N 25.321 3.319 8.736 ? ? ? FE WXP 43 WXP H1 H1 H 0 1 N N N 28.761 3.121 4.582 ? ? ? H1 WXP 44 WXP H2 H2 H 0 1 N N N 30.849 2.943 3.318 ? ? ? H2 WXP 45 WXP H3 H3 H 0 1 N N N 33.016 2.900 4.490 ? ? ? H3 WXP 46 WXP H4 H4 H 0 1 N N N 33.052 2.987 6.948 ? ? ? H4 WXP 47 WXP H5 H5 H 0 1 N N N 30.969 3.121 8.226 ? ? ? H5 WXP 48 WXP H6 H6 H 0 1 N N N 30.103 5.270 8.377 ? ? ? H6 WXP 49 WXP H7 H7 H 0 1 N N N 28.927 6.756 10.079 ? ? ? H7 WXP 50 WXP H8 H8 H 0 1 N N N 28.466 0.979 5.371 ? ? ? H8 WXP 51 WXP H9 H9 H 0 1 N N N 26.355 -0.424 5.315 ? ? ? H9 WXP 52 WXP H10 H10 H 0 1 N N N 23.993 -1.996 8.025 ? ? ? H10 WXP 53 WXP H11 H11 H 0 1 N N N 23.272 -4.027 6.862 ? ? ? H11 WXP 54 WXP H12 H12 H 0 1 N N N 22.770 -3.950 4.432 ? ? ? H12 WXP 55 WXP H13 H13 H 0 1 N N N 22.975 -1.799 3.249 ? ? ? H13 WXP 56 WXP H14 H14 H 0 1 N N N 23.650 0.257 4.426 ? ? ? H14 WXP 57 WXP H17 H17 H 0 1 N N N 21.326 3.367 10.725 ? ? ? H17 WXP 58 WXP H18 H18 H 0 1 N N N 21.842 5.650 11.778 ? ? ? H18 WXP 59 WXP H19 H19 H 0 1 N N N 23.895 7.204 11.859 ? ? ? H19 WXP 60 WXP H20 H20 H 0 1 N N N 26.242 6.638 13.025 ? ? ? H20 WXP 61 WXP H21 H21 H 0 1 N N N 26.735 8.775 14.161 ? ? ? H21 WXP 62 WXP H22 H22 H 0 1 N N N 27.243 10.797 12.826 ? ? ? H22 WXP 63 WXP H23 H23 H 0 1 N N N 27.260 10.661 10.355 ? ? ? H23 WXP 64 WXP H24 H24 H 0 1 N N N 26.723 8.542 9.220 ? ? ? H24 WXP 65 WXP H15 H15 H 0 1 N N N 21.731 -0.448 7.888 ? ? ? H15 WXP 66 WXP H16 H16 H 0 1 N N N 20.649 1.134 9.612 ? ? ? H16 WXP 67 # # 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 WXP CBD CBC DOUB Y N 1 WXP CBD CBE SING Y N 2 WXP CBM CBN DOUB Y N 3 WXP CBM CBL SING Y N 4 WXP CBC CBB SING Y N 5 WXP CBE CAZ DOUB Y N 6 WXP CBN CBO SING Y N 7 WXP CBL CBK DOUB Y N 8 WXP CAP CAQ DOUB N N 9 WXP CAP CAO SING N N 10 WXP CAQ CAR SING N N 11 WXP CBB CBA DOUB Y N 12 WXP CAZ CBA SING Y N 13 WXP CAZ CAB SING N N 14 WXP CBO CBP DOUB Y N 15 WXP CBK CBP SING Y N 16 WXP CBK CAC SING N N 17 WXP CAO CAB DOUB N N 18 WXP CAO NAS SING N N 19 WXP CAR CAC SING N N 20 WXP CAR NAS DOUB N N 21 WXP CAB CAM SING N N 22 WXP CAC CAT DOUB N N 23 WXP NAS FE SING N N 24 WXP CAM CAL DOUB Y N 25 WXP CAM NAN SING Y N 26 WXP CAT CAU SING N N 27 WXP CAT NAX SING N N 28 WXP CAL CAK SING Y N 29 WXP NAN FE SING N N 30 WXP NAN CAJ SING Y N 31 WXP CAU CAV DOUB N N 32 WXP FE NAX SING N N 33 WXP FE NAI SING N N 34 WXP NAX CAW SING N N 35 WXP CAK CAJ DOUB Y N 36 WXP CAJ CAA SING N N 37 WXP CAV CAW SING N N 38 WXP CAW CAD DOUB N N 39 WXP NAI CAH SING N N 40 WXP NAI CAE DOUB N N 41 WXP CAA CAH DOUB N N 42 WXP CBJ CBI DOUB Y N 43 WXP CBJ CAY SING Y N 44 WXP CAD CAE SING N N 45 WXP CAD CAY SING N N 46 WXP CAH CAG SING N N 47 WXP CAE CAF SING N N 48 WXP CBI CBH SING Y N 49 WXP CAY CBF DOUB Y N 50 WXP CAG CAF DOUB N N 51 WXP CBH CBG DOUB Y N 52 WXP CBF CBG SING Y N 53 WXP CBL H1 SING N N 54 WXP CBM H2 SING N N 55 WXP CBN H3 SING N N 56 WXP CBO H4 SING N N 57 WXP CBP H5 SING N N 58 WXP CAU H6 SING N N 59 WXP CAV H7 SING N N 60 WXP CAQ H8 SING N N 61 WXP CAP H9 SING N N 62 WXP CBA H10 SING N N 63 WXP CBB H11 SING N N 64 WXP CBC H12 SING N N 65 WXP CBD H13 SING N N 66 WXP CBE H14 SING N N 67 WXP CAA H17 SING N N 68 WXP CAG H18 SING N N 69 WXP CAF H19 SING N N 70 WXP CBF H20 SING N N 71 WXP CBG H21 SING N N 72 WXP CBH H22 SING N N 73 WXP CBI H23 SING N N 74 WXP CBJ H24 SING N N 75 WXP CAL H15 SING N N 76 WXP CAK H16 SING N N 77 # # 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 WXP InChI InChI 1.03 "InChI=1S/C38H24N4.Fe/c1-4-10-25(11-5-1)36-30-18-16-28(39-30)24-29-17-19-31(40-29)37(26-12-6-2-7-13-26)33-21-23-35(42-33)38(27-14-8-3-9-15-27)34-22-20-32(36)41-34;/h1-24H;/q-2;+2/b28-24-,29-24-,36-30-,36-32-,37-31-,37-33-,38-34-,38-35-;" WXP InChIKey InChI 1.03 RLGQLJRFCYPMST-ZBSPJBKZSA-N WXP SMILES_CANONICAL CACTVS 3.385 "[Fe]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N@]15)c8ccccc8)c9ccccc9" WXP SMILES CACTVS 3.385 "[Fe]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8)c9ccccc9" WXP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1" WXP SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)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 WXP "Create component" 2017-05-19 PDBJ WXP "Initial release" 2017-12-06 RCSB ##