data_MD9 # _chem_comp.id MD9 _chem_comp.name "Magnesium deuteroporphyrin IX" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H28 Mg N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-29 _chem_comp.pdbx_modified_date 2015-05-15 _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 532.873 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4XKC _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 MD9 CMB C1 C 0 1 N N N 1.204 -21.505 16.466 ? ? ? CMB MD9 1 MD9 CMC C2 C 0 1 N N N 2.272 -28.495 19.606 ? ? ? CMC MD9 2 MD9 CMA C3 C 0 1 N N N 5.213 -18.654 18.275 ? ? ? CMA MD9 3 MD9 CMD C4 C 0 1 N N N 9.540 -26.656 21.802 ? ? ? CMD MD9 4 MD9 CAA C5 C 0 1 N N N 7.787 -19.239 20.027 ? ? ? CAA MD9 5 MD9 CBA C6 C 0 1 N N N 7.486 -18.651 21.394 ? ? ? CBA MD9 6 MD9 CGA C7 C 0 1 N N N 7.804 -19.480 22.576 ? ? ? CGA MD9 7 MD9 O1A O1 O 0 1 N N N 8.929 -20.043 22.665 ? ? ? O1A MD9 8 MD9 CAD C8 C 0 1 N N N 10.346 -23.565 21.754 ? ? ? CAD MD9 9 MD9 CBD C9 C 0 1 N N N 10.236 -22.730 22.991 ? ? ? CBD MD9 10 MD9 CGD C10 C 0 1 N N N 11.365 -22.729 23.969 ? ? ? CGD MD9 11 MD9 O1D O2 O 0 1 N N N 11.248 -22.099 25.047 ? ? ? O1D MD9 12 MD9 C2A C11 C 0 1 N N N 6.808 -20.267 19.481 ? ? ? C2A MD9 13 MD9 C3A C12 C 0 1 N N N 5.700 -19.999 18.726 ? ? ? C3A MD9 14 MD9 C4A C13 C 0 1 N N N 5.139 -21.245 18.481 ? ? ? C4A MD9 15 MD9 NA N1 N 0 1 N N N 5.792 -22.331 19.020 ? ? ? NA MD9 16 MD9 C1A C14 C 0 1 N N N 6.839 -21.646 19.637 ? ? ? C1A MD9 17 MD9 CHB C15 C 0 1 N N N 3.902 -21.186 17.660 ? ? ? CHB MD9 18 MD9 C1B C16 C 0 1 N N N 3.216 -22.475 17.788 ? ? ? C1B MD9 19 MD9 C2B C17 C 0 1 N N N 1.958 -22.570 17.205 ? ? ? C2B MD9 20 MD9 C3B C18 C 0 1 N N N 1.565 -23.856 17.461 ? ? ? C3B MD9 21 MD9 C4B C19 C 0 1 N N N 2.603 -24.441 18.172 ? ? ? C4B MD9 22 MD9 NB N2 N 0 1 N N R 3.642 -23.600 18.402 ? ? ? NB MD9 23 MD9 CHC C20 C 0 1 N N N 2.409 -25.829 18.562 ? ? ? CHC MD9 24 MD9 C1C C21 C 0 1 N N N 3.616 -26.316 19.185 ? ? ? C1C MD9 25 MD9 C2C C22 C 0 1 N N N 3.480 -27.605 19.668 ? ? ? C2C MD9 26 MD9 C3C C23 C 0 1 N N N 4.690 -27.891 20.211 ? ? ? C3C MD9 27 MD9 C4C C24 C 0 1 N N N 5.453 -26.761 20.013 ? ? ? C4C MD9 28 MD9 NC N3 N 0 1 N N N 4.828 -25.717 19.368 ? ? ? NC MD9 29 MD9 CHD C25 C 0 1 N N N 6.814 -26.910 20.560 ? ? ? CHD MD9 30 MD9 C1D C26 C 0 1 Y N N 7.457 -25.585 20.677 ? ? ? C1D MD9 31 MD9 C2D C27 C 0 1 Y N N 8.723 -25.519 21.263 ? ? ? C2D MD9 32 MD9 C3D C28 C 0 1 Y N N 9.061 -24.198 21.238 ? ? ? C3D MD9 33 MD9 C4D C29 C 0 1 Y N N 7.972 -23.552 20.642 ? ? ? C4D MD9 34 MD9 ND N4 N 0 1 Y N N 6.967 -24.378 20.300 ? ? ? ND MD9 35 MD9 CHA C30 C 0 1 N N N 8.015 -22.087 20.462 ? ? ? CHA MD9 36 MD9 MG MG1 MG 0 0 N N N 5.525 -24.012 19.033 ? ? ? MG MD9 37 MD9 O2D O3 O 0 1 N N N 12.421 -23.353 23.711 ? ? ? O2D MD9 38 MD9 O2A O4 O 0 1 N N N 6.955 -19.624 23.487 ? ? ? O2A MD9 39 MD9 H1 H1 H 0 1 N N N 0.236 -21.906 16.131 ? ? ? H1 MD9 40 MD9 H2 H2 H 0 1 N N N 1.035 -20.646 17.132 ? ? ? H2 MD9 41 MD9 H3 H3 H 0 1 N N N 1.789 -21.181 15.592 ? ? ? H3 MD9 42 MD9 H4 H4 H 0 1 N N N 2.501 -29.459 20.084 ? ? ? H4 MD9 43 MD9 H5 H5 H 0 1 N N N 1.435 -28.014 20.133 ? ? ? H5 MD9 44 MD9 H6 H6 H 0 1 N N N 1.995 -28.664 18.555 ? ? ? H6 MD9 45 MD9 H7 H7 H 0 1 N N N 4.294 -18.776 17.682 ? ? ? H7 MD9 46 MD9 H8 H8 H 0 1 N N N 5.002 -18.027 19.154 ? ? ? H8 MD9 47 MD9 H9 H9 H 0 1 N N N 5.986 -18.172 17.658 ? ? ? H9 MD9 48 MD9 H10 H10 H 0 1 N N N 10.177 -27.062 21.002 ? ? ? H10 MD9 49 MD9 H11 H11 H 0 1 N N N 10.173 -26.294 22.626 ? ? ? H11 MD9 50 MD9 H12 H12 H 0 1 N N N 8.870 -27.445 22.174 ? ? ? H12 MD9 51 MD9 H13 H13 H 0 1 N N N 7.826 -18.406 19.310 ? ? ? H13 MD9 52 MD9 H14 H14 H 0 1 N N N 8.774 -19.720 20.084 ? ? ? H14 MD9 53 MD9 H15 H15 H 0 1 N N N 8.057 -17.715 21.484 ? ? ? H15 MD9 54 MD9 H16 H16 H 0 1 N N N 6.409 -18.428 21.427 ? ? ? H16 MD9 55 MD9 H17 H17 H 0 1 N N N 10.746 -22.924 20.954 ? ? ? H17 MD9 56 MD9 H18 H18 H 0 1 N N N 11.057 -24.378 21.963 ? ? ? H18 MD9 57 MD9 H19 H19 H 0 1 N N N 10.091 -21.689 22.665 ? ? ? H19 MD9 58 MD9 H20 H20 H 0 1 N N N 9.342 -23.072 23.532 ? ? ? H20 MD9 59 MD9 H21 H21 H 0 1 N N N 3.568 -20.343 17.073 ? ? ? H21 MD9 60 MD9 H22 H22 H 0 1 N N N 0.635 -24.321 17.169 ? ? ? H22 MD9 61 MD9 H23 H23 H 0 1 N N N 1.507 -26.403 18.410 ? ? ? H23 MD9 62 MD9 H24 H24 H 0 1 N N N 4.991 -28.808 20.695 ? ? ? H24 MD9 63 MD9 H25 H25 H 0 1 N N N 7.273 -27.848 20.834 ? ? ? H25 MD9 64 MD9 H26 H26 H 0 1 N N N 8.775 -21.433 20.862 ? ? ? H26 MD9 65 MD9 H27 H27 H 0 1 N N N 13.033 -23.251 24.430 ? ? ? H27 MD9 66 MD9 H28 H28 H 0 1 N N N 7.312 -20.182 24.168 ? ? ? H28 MD9 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 MD9 CMB C2B SING N N 1 MD9 CMC C2C SING N N 2 MD9 CMA C3A SING N N 3 MD9 CMD C2D SING N N 4 MD9 CAA CBA SING N N 5 MD9 CAA C2A SING N N 6 MD9 CBA CGA SING N N 7 MD9 CGA O1A DOUB N N 8 MD9 CGA O2A SING N N 9 MD9 CAD CBD SING N N 10 MD9 CAD C3D SING N N 11 MD9 CBD CGD SING N N 12 MD9 CGD O1D DOUB N N 13 MD9 CGD O2D SING N N 14 MD9 C2A C3A DOUB N N 15 MD9 C2A C1A SING N N 16 MD9 C3A C4A SING N N 17 MD9 C4A NA DOUB N N 18 MD9 C4A CHB SING N N 19 MD9 NA C1A SING N N 20 MD9 NA MG SING N N 21 MD9 C1A CHA DOUB N N 22 MD9 CHB C1B DOUB N N 23 MD9 C1B C2B SING N N 24 MD9 C1B NB SING N N 25 MD9 C2B C3B DOUB N N 26 MD9 C3B C4B SING N N 27 MD9 C4B NB SING N N 28 MD9 C4B CHC DOUB N N 29 MD9 NB MG SING N N 30 MD9 CHC C1C SING N N 31 MD9 C1C C2C SING N N 32 MD9 C1C NC DOUB N N 33 MD9 C2C C3C DOUB N N 34 MD9 C3C C4C SING N N 35 MD9 C4C NC SING N N 36 MD9 C4C CHD DOUB N N 37 MD9 NC MG SING N N 38 MD9 CHD C1D SING N N 39 MD9 C1D C2D DOUB Y N 40 MD9 C1D ND SING Y N 41 MD9 C2D C3D SING Y N 42 MD9 C3D C4D DOUB Y N 43 MD9 C4D ND SING Y N 44 MD9 C4D CHA SING N N 45 MD9 ND MG SING N N 46 MD9 CMB H1 SING N N 47 MD9 CMB H2 SING N N 48 MD9 CMB H3 SING N N 49 MD9 CMC H4 SING N N 50 MD9 CMC H5 SING N N 51 MD9 CMC H6 SING N N 52 MD9 CMA H7 SING N N 53 MD9 CMA H8 SING N N 54 MD9 CMA H9 SING N N 55 MD9 CMD H10 SING N N 56 MD9 CMD H11 SING N N 57 MD9 CMD H12 SING N N 58 MD9 CAA H13 SING N N 59 MD9 CAA H14 SING N N 60 MD9 CBA H15 SING N N 61 MD9 CBA H16 SING N N 62 MD9 CAD H17 SING N N 63 MD9 CAD H18 SING N N 64 MD9 CBD H19 SING N N 65 MD9 CBD H20 SING N N 66 MD9 CHB H21 SING N N 67 MD9 C3B H22 SING N N 68 MD9 CHC H23 SING N N 69 MD9 C3C H24 SING N N 70 MD9 CHD H25 SING N N 71 MD9 CHA H26 SING N N 72 MD9 O2D H27 SING N N 73 MD9 O2A H28 SING N N 74 # # 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 MD9 SMILES ACDLabs 12.01 "O=C(O)CCC=1C2=Cc4c(c(c3C=C5C=C(C=6C=C7C=C(C8=CC(C=1C)=N2[Mg](n34)(N5=6)N78)C)C)C)CCC(=O)O" MD9 InChI InChI 1.03 "InChI=1S/C30H30N4O4.Mg/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);/q;+2/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;" MD9 InChIKey InChI 1.03 WOJNEAWSXKLRSI-RWRCOHKGSA-L MD9 SMILES_CANONICAL CACTVS 3.385 "CC1=CC2=Cc3n4[Mg][N@@]5C(=CC1=N2)C=C(C)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O" MD9 SMILES CACTVS 3.385 "CC1=CC2=Cc3n4[Mg][N]5C(=CC1=N2)C=C(C)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O" MD9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C=C8N6C(=C5)C(=C8)C)C(=CC7=C2)C)C)CCC(=O)O" MD9 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C=C8N6C(=C5)C(=C8)C)C(=CC7=C2)C)C)CCC(=O)O" # _pdbx_chem_comp_identifier.comp_id MD9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]magnesium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MD9 "Create component" 2015-01-29 PDBJ MD9 "Initial release" 2015-05-20 RCSB ##