data_MP1 # _chem_comp.id MP1 _chem_comp.name "N-METHYLMESOPORPHYRIN CONTAINING COPPER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H39 Cu N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-07 _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 643.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MP1 _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 1C9E _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 MP1 CU CU CU 0 0 N N N 15.439 18.676 9.666 ? ? ? CU MP1 1 MP1 C1 C1 C 0 1 N N N 16.099 18.842 12.179 ? ? ? C1 MP1 2 MP1 N1 N1 N 0 1 Y N N 14.878 19.640 11.528 ? ? ? N1 MP1 3 MP1 C11 C11 C 0 1 Y N N 13.576 19.327 12.201 ? ? ? C11 MP1 4 MP1 C12 C12 C 0 1 Y N N 12.859 20.592 12.516 ? ? ? C12 MP1 5 MP1 C13 C13 C 0 1 Y N N 13.706 21.640 12.031 ? ? ? C13 MP1 6 MP1 C14 C14 C 0 1 Y N N 14.949 21.016 11.412 ? ? ? C14 MP1 7 MP1 C15 C15 C 0 1 N N N 15.985 21.812 10.819 ? ? ? C15 MP1 8 MP1 C16 C16 C 0 1 N N N 11.450 20.619 13.202 ? ? ? C16 MP1 9 MP1 C17 C17 C 0 1 N N N 13.544 23.189 12.064 ? ? ? C17 MP1 10 MP1 C18 C18 C 0 1 N N N 13.388 23.668 13.555 ? ? ? C18 MP1 11 MP1 N2 N2 N 0 1 N N N 16.720 20.105 9.275 ? ? ? N2 MP1 12 MP1 C21 C21 C 0 1 N N N 16.839 21.350 9.810 ? ? ? C21 MP1 13 MP1 C22 C22 C 0 1 N N N 17.940 22.095 9.126 ? ? ? C22 MP1 14 MP1 C23 C23 C 0 1 N N N 18.566 21.181 8.131 ? ? ? C23 MP1 15 MP1 C24 C24 C 0 1 N N N 17.783 20.013 8.259 ? ? ? C24 MP1 16 MP1 C25 C25 C 0 1 N N N 18.088 18.957 7.407 ? ? ? C25 MP1 17 MP1 C26 C26 C 0 1 N N N 18.358 23.530 9.433 ? ? ? C26 MP1 18 MP1 C27 C27 C 0 1 N N N 19.747 21.265 7.065 ? ? ? C27 MP1 19 MP1 C28 C28 C 0 1 N N N 21.200 21.123 7.605 ? ? ? C28 MP1 20 MP1 N3 N3 N 0 1 N N R 16.370 17.509 8.241 ? ? ? N3 MP1 21 MP1 C31 C31 C 0 1 N N N 17.408 17.812 7.388 ? ? ? C31 MP1 22 MP1 C32 C32 C 0 1 N N N 17.730 16.761 6.329 ? ? ? C32 MP1 23 MP1 C33 C33 C 0 1 N N N 16.775 15.770 6.677 ? ? ? C33 MP1 24 MP1 C34 C34 C 0 1 N N N 15.936 16.199 7.806 ? ? ? C34 MP1 25 MP1 C35 C35 C 0 1 N N N 14.871 15.495 8.389 ? ? ? C35 MP1 26 MP1 C36 C36 C 0 1 N N N 18.615 16.943 4.974 ? ? ? C36 MP1 27 MP1 C37 C37 C 0 1 N N N 16.547 14.438 5.982 ? ? ? C37 MP1 28 MP1 C38 C38 C 0 1 N N N 17.229 13.164 6.384 ? ? ? C38 MP1 29 MP1 C39 C39 C 0 1 N N N 16.888 11.887 5.601 ? ? ? C39 MP1 30 MP1 O31 O31 O 0 1 N N N 17.705 11.435 4.764 ? ? ? O31 MP1 31 MP1 O32 O32 O 0 1 N N N 15.807 11.320 5.843 ? ? ? O32 MP1 32 MP1 N4 N4 N 0 1 N N N 14.189 17.073 10.381 ? ? ? N4 MP1 33 MP1 C41 C41 C 0 1 N N N 14.141 15.871 9.655 ? ? ? C41 MP1 34 MP1 C42 C42 C 0 1 N N N 13.182 15.021 10.306 ? ? ? C42 MP1 35 MP1 C43 C43 C 0 1 N N N 12.663 15.611 11.435 ? ? ? C43 MP1 36 MP1 C44 C44 C 0 1 N N N 13.272 16.960 11.478 ? ? ? C44 MP1 37 MP1 C45 C45 C 0 1 N N N 12.975 18.033 12.420 ? ? ? C45 MP1 38 MP1 C46 C46 C 0 1 N N N 11.665 14.905 12.269 ? ? ? C46 MP1 39 MP1 C47 C47 C 0 1 N N N 12.848 13.707 9.747 ? ? ? C47 MP1 40 MP1 C48 C48 C 0 1 N N N 11.729 13.963 8.664 ? ? ? C48 MP1 41 MP1 C49 C49 C 0 1 N N N 11.235 12.732 7.913 ? ? ? C49 MP1 42 MP1 O41 O41 O 0 1 N N N 11.809 12.473 6.841 ? ? ? O41 MP1 43 MP1 O42 O42 O 0 1 N N N 10.267 12.067 8.349 ? ? ? O42 MP1 44 MP1 H11 H11 H 0 1 N N N 16.167 19.084 13.250 ? ? ? H11 MP1 45 MP1 H12 H12 H 0 1 N N N 15.937 17.761 12.057 ? ? ? H12 MP1 46 MP1 H13 H13 H 0 1 N N N 17.035 19.131 11.678 ? ? ? H13 MP1 47 MP1 H15 H15 H 0 1 N N N 16.113 22.825 11.171 ? ? ? H15 MP1 48 MP1 H161 H161 H 0 0 N N N 11.125 21.662 13.332 ? ? ? H161 MP1 49 MP1 H162 H162 H 0 0 N N N 10.725 20.085 12.571 ? ? ? H162 MP1 50 MP1 H163 H163 H 0 0 N N N 11.511 20.129 14.185 ? ? ? H163 MP1 51 MP1 H171 H171 H 0 0 N N N 14.432 23.660 11.618 ? ? ? H171 MP1 52 MP1 H172 H172 H 0 0 N N N 12.650 23.477 11.491 ? ? ? H172 MP1 53 MP1 H181 H181 H 0 0 N N N 13.274 24.762 13.579 ? ? ? H181 MP1 54 MP1 H182 H182 H 0 0 N N N 12.500 23.197 14.000 ? ? ? H182 MP1 55 MP1 H183 H183 H 0 0 N N N 14.282 23.380 14.128 ? ? ? H183 MP1 56 MP1 H25 H25 H 0 1 N N N 18.919 19.071 6.726 ? ? ? H25 MP1 57 MP1 H261 H261 H 0 0 N N N 19.193 23.817 8.777 ? ? ? H261 MP1 58 MP1 H262 H262 H 0 0 N N N 17.507 24.205 9.259 ? ? ? H262 MP1 59 MP1 H263 H263 H 0 0 N N N 18.675 23.603 10.484 ? ? ? H263 MP1 60 MP1 H271 H271 H 0 0 N N N 19.587 20.463 6.329 ? ? ? H271 MP1 61 MP1 H272 H272 H 0 0 N N N 19.673 22.242 6.565 ? ? ? H272 MP1 62 MP1 H281 H281 H 0 0 N N N 21.911 21.199 6.769 ? ? ? H281 MP1 63 MP1 H282 H282 H 0 0 N N N 21.401 21.924 8.332 ? ? ? H282 MP1 64 MP1 H283 H283 H 0 0 N N N 21.315 20.145 8.096 ? ? ? H283 MP1 65 MP1 H35 H35 H 0 1 N N N 14.543 14.599 7.883 ? ? ? H35 MP1 66 MP1 H361 H361 H 0 0 N N N 18.653 15.988 4.429 ? ? ? H361 MP1 67 MP1 H362 H362 H 0 0 N N N 18.154 17.712 4.336 ? ? ? H362 MP1 68 MP1 H363 H363 H 0 0 N N N 19.636 17.253 5.242 ? ? ? H363 MP1 69 MP1 H371 H371 H 0 0 N N N 15.468 14.239 6.062 ? ? ? H371 MP1 70 MP1 H372 H372 H 0 0 N N N 16.813 14.601 4.927 ? ? ? H372 MP1 71 MP1 H381 H381 H 0 0 N N N 18.312 13.328 6.287 ? ? ? H381 MP1 72 MP1 H382 H382 H 0 0 N N N 16.979 12.978 7.439 ? ? ? H382 MP1 73 MP1 HO31 HO31 H 0 0 N N N 17.359 10.636 4.383 ? ? ? HO31 MP1 74 MP1 H45 H45 H 0 1 N N N 12.320 17.863 13.262 ? ? ? H45 MP1 75 MP1 H461 H461 H 0 0 N N N 11.379 15.543 13.118 ? ? ? H461 MP1 76 MP1 H462 H462 H 0 0 N N N 10.775 14.680 11.663 ? ? ? H462 MP1 77 MP1 H463 H463 H 0 0 N N N 12.099 13.967 12.645 ? ? ? H463 MP1 78 MP1 H471 H471 H 0 0 N N N 13.735 13.254 9.280 ? ? ? H471 MP1 79 MP1 H472 H472 H 0 0 N N N 12.470 13.041 10.537 ? ? ? H472 MP1 80 MP1 H481 H481 H 0 0 N N N 10.865 14.417 9.172 ? ? ? H481 MP1 81 MP1 H482 H482 H 0 0 N N N 12.132 14.670 7.924 ? ? ? H482 MP1 82 MP1 HO41 HO41 H 0 0 N N N 11.399 11.718 6.436 ? ? ? HO41 MP1 83 # 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 MP1 CU N1 SING N N 1 MP1 CU N2 SING N N 2 MP1 CU N3 SING N N 3 MP1 CU N4 SING N N 4 MP1 C1 N1 SING N N 5 MP1 C1 H11 SING N N 6 MP1 C1 H12 SING N N 7 MP1 C1 H13 SING N N 8 MP1 N1 C11 SING Y N 9 MP1 N1 C14 SING Y N 10 MP1 C11 C12 DOUB Y N 11 MP1 C11 C45 SING N N 12 MP1 C12 C13 SING Y N 13 MP1 C12 C16 SING N N 14 MP1 C13 C14 DOUB Y N 15 MP1 C13 C17 SING N N 16 MP1 C14 C15 SING N N 17 MP1 C15 C21 DOUB N N 18 MP1 C15 H15 SING N N 19 MP1 C16 H161 SING N N 20 MP1 C16 H162 SING N N 21 MP1 C16 H163 SING N N 22 MP1 C17 C18 SING N N 23 MP1 C17 H171 SING N N 24 MP1 C17 H172 SING N N 25 MP1 C18 H181 SING N N 26 MP1 C18 H182 SING N N 27 MP1 C18 H183 SING N N 28 MP1 N2 C21 SING N N 29 MP1 N2 C24 DOUB N N 30 MP1 C21 C22 SING N N 31 MP1 C22 C23 DOUB N N 32 MP1 C22 C26 SING N N 33 MP1 C23 C24 SING N N 34 MP1 C23 C27 SING N N 35 MP1 C24 C25 SING N N 36 MP1 C25 C31 DOUB N N 37 MP1 C25 H25 SING N N 38 MP1 C26 H261 SING N N 39 MP1 C26 H262 SING N N 40 MP1 C26 H263 SING N N 41 MP1 C27 C28 SING N N 42 MP1 C27 H271 SING N N 43 MP1 C27 H272 SING N N 44 MP1 C28 H281 SING N N 45 MP1 C28 H282 SING N N 46 MP1 C28 H283 SING N N 47 MP1 N3 C31 SING N N 48 MP1 N3 C34 SING N N 49 MP1 C31 C32 SING N N 50 MP1 C32 C33 DOUB N N 51 MP1 C32 C36 SING N N 52 MP1 C33 C34 SING N N 53 MP1 C33 C37 SING N N 54 MP1 C34 C35 DOUB N N 55 MP1 C35 C41 SING N N 56 MP1 C35 H35 SING N N 57 MP1 C36 H361 SING N N 58 MP1 C36 H362 SING N N 59 MP1 C36 H363 SING N N 60 MP1 C37 C38 SING N N 61 MP1 C37 H371 SING N N 62 MP1 C37 H372 SING N N 63 MP1 C38 C39 SING N N 64 MP1 C38 H381 SING N N 65 MP1 C38 H382 SING N N 66 MP1 C39 O31 SING N N 67 MP1 C39 O32 DOUB N N 68 MP1 O31 HO31 SING N N 69 MP1 N4 C41 DOUB N N 70 MP1 N4 C44 SING N N 71 MP1 C41 C42 SING N N 72 MP1 C42 C43 DOUB N N 73 MP1 C42 C47 SING N N 74 MP1 C43 C44 SING N N 75 MP1 C43 C46 SING N N 76 MP1 C44 C45 DOUB N N 77 MP1 C45 H45 SING N N 78 MP1 C46 H461 SING N N 79 MP1 C46 H462 SING N N 80 MP1 C46 H463 SING N N 81 MP1 C47 C48 SING N N 82 MP1 C47 H471 SING N N 83 MP1 C47 H472 SING N N 84 MP1 C48 C49 SING N N 85 MP1 C48 H481 SING N N 86 MP1 C48 H482 SING N N 87 MP1 C49 O41 SING N N 88 MP1 C49 O42 DOUB N N 89 MP1 O41 HO41 SING N N 90 # 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 MP1 InChI InChI 1.06 "InChI=1S/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+1/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-;" MP1 InChIKey InChI 1.06 CTVHSHALRXJQNK-ZHZUXMKXSA-M MP1 SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C=C5[N@]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC" MP1 SMILES CACTVS 3.385 "CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C=C5[N]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC" MP1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1=C(C2=CC3=C(C(=C4[N@]3([Cu]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)CC)C" MP1 SMILES "OpenEye OEToolkits" 2.0.7 "CCC1=C(C2=CC3=C(C(=C4[N]3([Cu]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)CC)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 MP1 "Create component" 1999-09-07 RCSB MP1 "Modify descriptor" 2023-09-23 RCSB #