data_HKL # _chem_comp.id HKL _chem_comp.name "Fe(III) pyropheophorbide-a methyl ester" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H34 Fe N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-14 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 602.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HKL _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 3BA2 _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 HKL N1 N1 N 0 1 Y N N -20.033 5.515 14.432 ? ? ? N1 HKL 1 HKL C1 C1 C 0 1 Y N N -21.369 5.718 14.486 ? ? ? C1 HKL 2 HKL C2 C2 C 0 1 Y N N -22.172 4.645 14.134 ? ? ? C2 HKL 3 HKL C7 C7 C 0 1 Y N N -19.900 4.277 13.935 ? ? ? C7 HKL 4 HKL C6 C6 C 0 1 N N N -21.709 1.426 14.228 ? ? ? C6 HKL 5 HKL C5 C5 C 0 1 N N N -21.374 2.260 13.237 ? ? ? C5 HKL 6 HKL C4 C4 C 0 1 Y N N -21.125 3.645 13.732 ? ? ? C4 HKL 7 HKL C3 C3 C 0 1 N N N -23.675 4.548 14.103 ? ? ? C3 HKL 8 HKL N2 N2 N 0 1 N N N -17.068 5.460 14.479 ? ? ? N2 HKL 9 HKL O1 O1 O 0 1 N N N -15.765 12.082 17.276 ? ? ? O1 HKL 10 HKL C21 C21 C 0 1 N N N -16.535 11.171 16.823 ? ? ? C21 HKL 11 HKL C20 C20 C 0 1 N N N -16.108 9.958 16.340 ? ? ? C20 HKL 12 HKL C23 C23 C 0 1 N N N -17.221 9.343 15.979 ? ? ? C23 HKL 13 HKL C24 C24 C 0 1 N N N -18.421 10.103 16.212 ? ? ? C24 HKL 14 HKL C22 C22 C 0 1 N N N -17.948 11.315 16.759 ? ? ? C22 HKL 15 HKL C18 C18 C 0 1 N N N -14.954 9.032 16.079 ? ? ? C18 HKL 16 HKL C19 C19 C 0 1 N N N -13.511 9.302 16.302 ? ? ? C19 HKL 17 HKL C17 C17 C 0 1 N N N -15.641 7.934 15.550 ? ? ? C17 HKL 18 HKL N3 N3 N 0 1 N N R -16.962 8.113 15.502 ? ? ? N3 HKL 19 HKL C16 C16 C 0 1 N N N -15.329 6.725 15.119 ? ? ? C16 HKL 20 HKL C15 C15 C 0 1 N N N -15.737 5.529 14.666 ? ? ? C15 HKL 21 HKL C12 C12 C 0 1 N N N -15.010 4.377 14.340 ? ? ? C12 HKL 22 HKL C13 C13 C 0 1 N N N -13.518 4.131 14.417 ? ? ? C13 HKL 23 HKL C14 C14 C 0 1 N N N -13.248 3.508 15.761 ? ? ? C14 HKL 24 HKL C10 C10 C 0 1 N N N -16.064 3.433 13.883 ? ? ? C10 HKL 25 HKL C11 C11 C 0 1 N N N -15.916 2.028 13.377 ? ? ? C11 HKL 26 HKL C9 C9 C 0 1 N N N -17.298 4.241 14.005 ? ? ? C9 HKL 27 HKL C8 C8 C 0 1 N N N -18.605 3.949 13.814 ? ? ? C8 HKL 28 HKL C34 C34 C 0 1 N N N -21.622 6.925 14.992 ? ? ? C34 HKL 29 HKL FE FE FE 0 0 N N N -18.529 6.929 14.932 ? ? ? FE HKL 30 HKL N4 N4 N 0 1 N N N -19.911 8.246 15.447 ? ? ? N4 HKL 31 HKL C25 C25 C 0 1 N N N -19.718 9.481 15.842 ? ? ? C25 HKL 32 HKL C33 C33 C 0 1 N N N -21.238 8.032 15.449 ? ? ? C33 HKL 33 HKL C31 C31 C 0 1 N N S -22.042 9.192 15.988 ? ? ? C31 HKL 34 HKL C32 C32 C 0 1 N N N -22.502 8.891 17.419 ? ? ? C32 HKL 35 HKL C26 C26 C 0 1 N N S -20.997 10.300 15.945 ? ? ? C26 HKL 36 HKL C27 C27 C 0 1 N N N -21.204 11.241 14.741 ? ? ? C27 HKL 37 HKL C28 C28 C 0 1 N N N -22.647 11.820 14.631 ? ? ? C28 HKL 38 HKL C29 C29 C 0 1 N N N -22.958 12.448 13.279 ? ? ? C29 HKL 39 HKL O4 O4 O 0 1 N N N -22.058 12.537 12.315 ? ? ? O4 HKL 40 HKL O2 O2 O 0 1 N N N -24.260 13.035 13.011 ? ? ? O2 HKL 41 HKL C30 C30 C 0 1 N N N -24.550 13.481 11.690 ? ? ? C30 HKL 42 HKL H6 H6 H 0 1 N N N -21.770 1.790 15.243 ? ? ? H6 HKL 43 HKL H6A H6A H 0 1 N N N -21.918 0.388 14.013 ? ? ? H6A HKL 44 HKL H5 H5 H 0 1 N N N -21.293 1.965 12.201 ? ? ? H5 HKL 45 HKL H3 H3 H 0 1 N N N -24.044 4.877 13.120 ? ? ? H3 HKL 46 HKL H3A H3A H 0 1 N N N -23.979 3.505 14.278 ? ? ? H3A HKL 47 HKL H3B H3B H 0 1 N N N -24.100 5.191 14.888 ? ? ? H3B HKL 48 HKL H22 H22 H 0 1 N N N -18.220 12.162 16.112 ? ? ? H22 HKL 49 HKL H22A H22A H 0 0 N N N -18.365 11.473 17.764 ? ? ? H22A HKL 50 HKL H19 H19 H 0 1 N N N -12.923 8.419 16.011 ? ? ? H19 HKL 51 HKL H19A H19A H 0 0 N N N -13.201 10.165 15.694 ? ? ? H19A HKL 52 HKL H19B H19B H 0 0 N N N -13.339 9.522 17.366 ? ? ? H19B HKL 53 HKL H16 H16 H 0 1 N N N -14.250 6.676 15.141 ? ? ? H16 HKL 54 HKL H13 H13 H 0 1 N N N -13.205 3.448 13.613 ? ? ? H13 HKL 55 HKL H13A H13A H 0 0 N N N -12.972 5.082 14.324 ? ? ? H13A HKL 56 HKL H14 H14 H 0 1 N N N -12.171 3.310 15.864 ? ? ? H14 HKL 57 HKL H14A H14A H 0 0 N N N -13.572 4.196 16.556 ? ? ? H14A HKL 58 HKL H14B H14B H 0 0 N N N -13.804 2.563 15.845 ? ? ? H14B HKL 59 HKL H11 H11 H 0 1 N N N -16.907 1.622 13.126 ? ? ? H11 HKL 60 HKL H11A H11A H 0 0 N N N -15.281 2.027 12.479 ? ? ? H11A HKL 61 HKL H11B H11B H 0 0 N N N -15.451 1.405 14.155 ? ? ? H11B HKL 62 HKL H8 H8 H 0 1 N N N -18.607 2.984 13.329 ? ? ? H8 HKL 63 HKL H34 H34 H 0 1 N N N -22.700 6.980 15.027 ? ? ? H34 HKL 64 HKL H32 H32 H 0 1 N N N -23.086 9.740 17.803 ? ? ? H32 HKL 65 HKL H32A H32A H 0 0 N N N -23.127 7.986 17.420 ? ? ? H32A HKL 66 HKL H32B H32B H 0 0 N N N -21.623 8.731 18.061 ? ? ? H32B HKL 67 HKL H27 H27 H 0 1 N N N -20.500 12.081 14.833 ? ? ? H27 HKL 68 HKL H27A H27A H 0 0 N N N -20.986 10.679 13.821 ? ? ? H27A HKL 69 HKL H28 H28 H 0 1 N N N -23.362 11.003 14.806 ? ? ? H28 HKL 70 HKL H28A H28A H 0 0 N N N -22.772 12.589 15.407 ? ? ? H28A HKL 71 HKL H30 H30 H 0 1 N N N -25.568 13.896 11.658 ? ? ? H30 HKL 72 HKL H30A H30A H 0 0 N N N -23.828 14.258 11.399 ? ? ? H30A HKL 73 HKL H30B H30B H 0 0 N N N -24.477 12.633 10.993 ? ? ? H30B HKL 74 HKL H33 H33 H 0 1 N N N -22.898 9.425 15.337 ? ? ? H33 HKL 75 HKL H341 H341 H 0 0 N N N -21.010 10.876 16.882 ? ? ? H341 HKL 76 # 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 HKL N1 C1 SING Y N 1 HKL N1 FE SING N N 2 HKL C1 C34 SING N N 3 HKL C2 C1 DOUB Y N 4 HKL C7 N1 SING Y N 5 HKL C6 H6 SING N N 6 HKL C6 H6A SING N N 7 HKL C5 C6 DOUB N N 8 HKL C5 C4 SING N N 9 HKL C5 H5 SING N N 10 HKL C4 C2 SING Y N 11 HKL C4 C7 DOUB Y N 12 HKL C3 C2 SING N N 13 HKL C3 H3 SING N N 14 HKL C3 H3A SING N N 15 HKL C3 H3B SING N N 16 HKL N2 C15 DOUB N N 17 HKL N2 FE SING N N 18 HKL C21 O1 DOUB N N 19 HKL C20 C21 SING N N 20 HKL C23 C20 SING N N 21 HKL C23 C24 DOUB N N 22 HKL C24 C22 SING N N 23 HKL C22 C21 SING N N 24 HKL C22 H22 SING N N 25 HKL C22 H22A SING N N 26 HKL C18 C20 DOUB N N 27 HKL C18 C19 SING N N 28 HKL C19 H19 SING N N 29 HKL C19 H19A SING N N 30 HKL C19 H19B SING N N 31 HKL C17 C18 SING N N 32 HKL N3 C23 SING N N 33 HKL N3 C17 SING N N 34 HKL C16 C17 DOUB N N 35 HKL C16 H16 SING N N 36 HKL C15 C16 SING N N 37 HKL C12 C15 SING N N 38 HKL C12 C13 SING N N 39 HKL C13 C14 SING N N 40 HKL C13 H13 SING N N 41 HKL C13 H13A SING N N 42 HKL C14 H14 SING N N 43 HKL C14 H14A SING N N 44 HKL C14 H14B SING N N 45 HKL C10 C12 DOUB N N 46 HKL C10 C9 SING N N 47 HKL C11 C10 SING N N 48 HKL C11 H11 SING N N 49 HKL C11 H11A SING N N 50 HKL C11 H11B SING N N 51 HKL C9 N2 SING N N 52 HKL C8 C7 SING N N 53 HKL C8 C9 DOUB N N 54 HKL C8 H8 SING N N 55 HKL C34 C33 DOUB N N 56 HKL C34 H34 SING N N 57 HKL FE N3 SING N N 58 HKL FE N4 SING N N 59 HKL N4 C33 SING N N 60 HKL N4 C25 DOUB N N 61 HKL C25 C24 SING N N 62 HKL C25 C26 SING N N 63 HKL C33 C31 SING N N 64 HKL C31 C32 SING N N 65 HKL C32 H32 SING N N 66 HKL C32 H32A SING N N 67 HKL C32 H32B SING N N 68 HKL C26 C31 SING N N 69 HKL C27 C26 SING N N 70 HKL C27 H27 SING N N 71 HKL C27 H27A SING N N 72 HKL C28 C27 SING N N 73 HKL C28 H28 SING N N 74 HKL C28 H28A SING N N 75 HKL C29 C28 SING N N 76 HKL O4 C29 DOUB N N 77 HKL O2 C29 SING N N 78 HKL C30 O2 SING N N 79 HKL C30 H30 SING N N 80 HKL C30 H30A SING N N 81 HKL C30 H30B SING N N 82 HKL C31 H33 SING N N 83 HKL C26 H341 SING N N 84 # 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 HKL InChI InChI 1.06 "InChI=1S/C34H35N4O3.Fe/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,35,36,37,38,39);/q-1;+2/p-1/t18-,22-;/m0./s1" HKL InChIKey InChI 1.06 IHBXBEKUKOKKKZ-COBSGTNCSA-M HKL SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)C2=Cc3n4[Fe][N@@]5C(=CC1=N2)C(=C6C(=O)CC(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC)C" HKL SMILES CACTVS 3.385 "CCC1=C(C)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C6C(=O)CC(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OC)C" HKL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1=C(C2=Cc3c(c(c4n3[Fe]56[N]2=C1C=C7N5C8=C(CC(=O)C8=C7C)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC)C)C)C=C)C" HKL SMILES "OpenEye OEToolkits" 2.0.7 "CCC1=C(C2=Cc3c(c(c4n3[Fe]56[N]2=C1C=C7N5C8=C(CC(=O)C8=C7C)C9=[N]6C(=C4)C(C9CCC(=O)OC)C)C)C=C)C" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HKL "Create component" 2008-01-14 RCSB HKL "Modify descriptor" 2023-09-23 RCSB #