data_83L # _chem_comp.id 83L _chem_comp.name "10,20-Diphenyl-5,15-diaza-porphyrin containing FE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H18 Fe N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-31 _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 518.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 83L _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 5XA4 _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 83L C8 C1 C 0 1 N N N -79.435 26.472 14.188 ? ? ? C8 83L 1 83L C7 C2 C 0 1 N N N -78.181 25.947 13.824 ? ? ? C7 83L 2 83L C5 C3 C 0 1 N N N -78.046 28.093 13.995 ? ? ? C5 83L 3 83L C4 C4 C 0 1 N N N -78.108 30.467 14.244 ? ? ? C4 83L 4 83L C3 C5 C 0 1 N N N -77.373 31.630 14.235 ? ? ? C3 83L 5 83L C6 C6 C 0 1 N N N -77.292 26.982 13.705 ? ? ? C6 83L 6 83L C2 C7 C 0 1 N N N -78.293 32.584 14.541 ? ? ? C2 83L 7 83L C1 C8 C 0 1 N N N -79.519 31.963 14.724 ? ? ? C1 83L 8 83L C32 C9 C 0 1 Y N N -80.240 23.701 13.077 ? ? ? C32 83L 9 83L C31 C10 C 0 1 Y N N -80.180 22.323 12.934 ? ? ? C31 83L 10 83L C30 C11 C 0 1 Y N N -80.474 21.503 14.006 ? ? ? C30 83L 11 83L C29 C12 C 0 1 Y N N -80.826 22.055 15.219 ? ? ? C29 83L 12 83L C28 C13 C 0 1 Y N N -80.872 23.439 15.375 ? ? ? C28 83L 13 83L C21 C14 C 0 1 Y N N -80.602 24.261 14.291 ? ? ? C21 83L 14 83L C18 C15 C 0 1 N N N -80.672 25.739 14.437 ? ? ? C18 83L 15 83L N2 N1 N 0 1 N N N -79.311 27.809 14.284 ? ? ? N2 83L 16 83L N6 N2 N 0 1 N N N -77.449 29.308 13.976 ? ? ? N6 83L 17 83L N1 N3 N 0 1 N N N -79.394 30.615 14.562 ? ? ? N1 83L 18 83L C12 C16 C 0 1 N N N -81.918 26.411 14.778 ? ? ? C12 83L 19 83L C11 C17 C 0 1 N N N -83.146 25.798 14.990 ? ? ? C11 83L 20 83L C10 C18 C 0 1 N N N -84.085 26.757 15.238 ? ? ? C10 83L 21 83L N3 N4 N 0 1 N N N -82.068 27.760 14.862 ? ? ? N3 83L 22 83L C9 C19 C 0 1 N N N -83.359 27.921 15.138 ? ? ? C9 83L 23 83L N5 N5 N 0 1 N N N -84.030 29.106 15.309 ? ? ? N5 83L 24 83L C16 C20 C 0 1 Y N N -83.451 30.352 15.270 ? ? ? C16 83L 25 83L C15 C21 C 0 1 Y N N -84.200 31.501 15.491 ? ? ? C15 83L 26 83L C14 C22 C 0 1 Y N N -83.269 32.501 15.418 ? ? ? C14 83L 27 83L N4 N6 N 0 1 Y N N -82.158 30.590 15.111 ? ? ? N4 83L 28 83L C13 C23 C 0 1 Y N N -82.019 31.931 15.191 ? ? ? C13 83L 29 83L C20 C24 C 0 1 N N N -80.763 32.649 15.037 ? ? ? C20 83L 30 83L C22 C25 C 0 1 Y N N -80.749 34.139 15.178 ? ? ? C22 83L 31 83L C27 C26 C 0 1 Y N N -80.439 34.905 14.062 ? ? ? C27 83L 32 83L C26 C27 C 0 1 Y N N -80.411 36.301 14.135 ? ? ? C26 83L 33 83L C25 C28 C 0 1 Y N N -80.708 36.910 15.351 ? ? ? C25 83L 34 83L C24 C29 C 0 1 Y N N -81.035 36.146 16.458 ? ? ? C24 83L 35 83L C23 C30 C 0 1 Y N N -81.050 34.753 16.377 ? ? ? C23 83L 36 83L FE FE1 FE 0 0 N N N -80.739 29.195 14.744 ? ? ? FE 83L 37 83L H1 H1 H 0 1 N N N -77.957 24.902 13.665 ? ? ? H1 83L 38 83L H2 H2 H 0 1 N N N -76.319 31.755 14.034 ? ? ? H2 83L 39 83L H3 H3 H 0 1 N N N -76.245 26.936 13.445 ? ? ? H3 83L 40 83L H4 H4 H 0 1 N N N -78.101 33.643 14.627 ? ? ? H4 83L 41 83L H5 H5 H 0 1 N N N -80.004 24.340 12.239 ? ? ? H5 83L 42 83L H6 H6 H 0 1 N N N -79.903 21.891 11.984 ? ? ? H6 83L 43 83L H7 H7 H 0 1 N N N -80.428 20.430 13.894 ? ? ? H7 83L 44 83L H8 H8 H 0 1 N N N -81.067 21.412 16.052 ? ? ? H8 83L 45 83L H9 H9 H 0 1 N N N -81.117 23.869 16.335 ? ? ? H9 83L 46 83L H10 H10 H 0 1 N N N -83.329 24.734 14.963 ? ? ? H10 83L 47 83L H11 H11 H 0 1 N N N -85.135 26.633 15.458 ? ? ? H11 83L 48 83L H12 H12 H 0 1 N N N -85.261 31.585 15.676 ? ? ? H12 83L 49 83L H13 H13 H 0 1 N N N -83.470 33.557 15.520 ? ? ? H13 83L 50 83L H14 H14 H 0 1 N N N -80.217 34.416 13.125 ? ? ? H14 83L 51 83L H15 H15 H 0 1 N N N -80.164 36.894 13.267 ? ? ? H15 83L 52 83L H16 H16 H 0 1 N N N -80.683 37.987 15.431 ? ? ? H16 83L 53 83L H17 H17 H 0 1 N N N -81.280 36.631 17.391 ? ? ? H17 83L 54 83L H18 H18 H 0 1 N N N -81.295 34.160 17.246 ? ? ? H18 83L 55 # # 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 83L C31 C32 DOUB Y N 1 83L C31 C30 SING Y N 2 83L C32 C21 SING Y N 3 83L C6 C7 DOUB N N 4 83L C6 C5 SING N N 5 83L C7 C8 SING N N 6 83L N6 C5 DOUB N N 7 83L N6 C4 SING N N 8 83L C5 N2 SING N N 9 83L C30 C29 DOUB Y N 10 83L C27 C26 DOUB Y N 11 83L C27 C22 SING Y N 12 83L C26 C25 SING Y N 13 83L C8 N2 SING N N 14 83L C8 C18 DOUB N N 15 83L C3 C4 SING N N 16 83L C3 C2 DOUB N N 17 83L C4 N1 DOUB N N 18 83L N2 FE SING N N 19 83L C21 C18 SING N N 20 83L C21 C28 DOUB Y N 21 83L C18 C12 SING N N 22 83L C2 C1 SING N N 23 83L N1 C1 SING N N 24 83L N1 FE SING N N 25 83L C1 C20 DOUB N N 26 83L FE N3 SING N N 27 83L FE N4 SING N N 28 83L C12 N3 DOUB N N 29 83L C12 C11 SING N N 30 83L N3 C9 SING N N 31 83L C11 C10 DOUB N N 32 83L C20 C22 SING N N 33 83L C20 C13 SING N N 34 83L N4 C13 SING Y N 35 83L N4 C16 SING Y N 36 83L C9 C10 SING N N 37 83L C9 N5 DOUB N N 38 83L C22 C23 DOUB Y N 39 83L C13 C14 DOUB Y N 40 83L C29 C28 SING Y N 41 83L C16 N5 SING N N 42 83L C16 C15 DOUB Y N 43 83L C25 C24 DOUB Y N 44 83L C14 C15 SING Y N 45 83L C23 C24 SING Y N 46 83L C7 H1 SING N N 47 83L C3 H2 SING N N 48 83L C6 H3 SING N N 49 83L C2 H4 SING N N 50 83L C32 H5 SING N N 51 83L C31 H6 SING N N 52 83L C30 H7 SING N N 53 83L C29 H8 SING N N 54 83L C28 H9 SING N N 55 83L C11 H10 SING N N 56 83L C10 H11 SING N N 57 83L C15 H12 SING N N 58 83L C14 H13 SING N N 59 83L C27 H14 SING N N 60 83L C26 H15 SING N N 61 83L C25 H16 SING N N 62 83L C24 H17 SING N N 63 83L C23 H18 SING N N 64 # # 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 83L InChI InChI 1.03 "InChI=1S/C30H18N6.Fe/c1-3-7-19(8-4-1)29-21-11-15-25(31-21)35-27-17-13-23(33-27)30(20-9-5-2-6-10-20)24-14-18-28(34-24)36-26-16-12-22(29)32-26;/h1-18H;/q-2;+2" 83L InChIKey InChI 1.03 FHPBTODBIDSABC-UHFFFAOYSA-N 83L SMILES_CANONICAL CACTVS 3.385 "[Fe]1[N@@]2C3=NC4=NC(=C(c5ccccc5)c6ccc(N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=C4" 83L SMILES CACTVS 3.385 "[Fe]1[N]2C3=NC4=NC(=C(c5ccccc5)c6ccc(N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=C4" 83L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7N=C8[N]5=C(C=C8)C(=C9N6C(=N4)C=C9)c1ccccc1" 83L SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7N=C8[N]5=C(C=C8)C(=C9N6C(=N4)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 83L "Create component" 2017-03-31 PDBJ 83L "Initial release" 2017-12-06 RCSB ##