data_76R # _chem_comp.id 76R _chem_comp.name "[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propanoato)(2-)]manganese" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H36 Mn N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Manganese-Coproporphyrin III" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 707.631 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 76R _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 5T2K _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 76R O2D O1 O 0 1 N N N 1.832 -29.713 52.966 ? ? ? O2D 76R 1 76R CGD C1 C 0 1 N N N 1.162 -29.059 52.136 ? ? ? CGD 76R 2 76R O1D O2 O 0 1 N N N 1.660 -28.251 51.323 ? ? ? O1D 76R 3 76R CBD C2 C 0 1 N N N -0.332 -29.252 52.111 ? ? ? CBD 76R 4 76R CAD C3 C 0 1 N N N -0.989 -28.227 53.040 ? ? ? CAD 76R 5 76R C3D C4 C 0 1 N N N -1.118 -26.893 52.337 ? ? ? C3D 76R 6 76R C2D C5 C 0 1 N N N -0.224 -25.726 52.399 ? ? ? C2D 76R 7 76R CMD C6 C 0 1 N N N 1.058 -25.615 53.177 ? ? ? CMD 76R 8 76R C4D C7 C 0 1 N N N -2.176 -26.434 51.413 ? ? ? C4D 76R 9 76R CHA C8 C 0 1 N N N -3.243 -27.335 51.048 ? ? ? CHA 76R 10 76R ND N1 N 0 1 N N N -1.998 -25.199 50.931 ? ? ? ND 76R 11 76R C1D C9 C 0 1 N N N -0.861 -24.740 51.486 ? ? ? C1D 76R 12 76R CHD C10 C 0 1 N N N -0.263 -23.437 51.230 ? ? ? CHD 76R 13 76R MN MN1 MN 0 0 N N N -3.289 -24.154 49.687 ? ? ? MN 76R 14 76R NB N2 N 0 1 N N N -4.246 -23.261 48.082 ? ? ? NB 76R 15 76R C4B C11 C 0 1 N N N -4.392 -21.857 47.991 ? ? ? C4B 76R 16 76R C3B C12 C 0 1 N N N -5.586 -21.422 47.271 ? ? ? C3B 76R 17 76R O2B O3 O 0 1 N N N -8.206 -18.395 47.223 ? ? ? O2B 76R 18 76R CGB C13 C 0 1 N N N -7.788 -18.729 48.347 ? ? ? CGB 76R 19 76R O1B O4 O 0 1 N N N -8.374 -18.408 49.401 ? ? ? O1B 76R 20 76R CBB C14 C 0 1 N N N -6.528 -19.543 48.437 ? ? ? CBB 76R 21 76R CAB C15 C 0 1 N N N -5.992 -19.994 47.058 ? ? ? CAB 76R 22 76R C2B C16 C 0 1 N N N -6.312 -22.664 46.927 ? ? ? C2B 76R 23 76R CMB C17 C 0 1 N N N -7.635 -22.772 46.210 ? ? ? CMB 76R 24 76R C1B C18 C 0 1 N N N -5.437 -23.750 47.446 ? ? ? C1B 76R 25 76R CHB C19 C 0 1 N N N -5.749 -25.168 47.409 ? ? ? CHB 76R 26 76R NC N3 N 0 1 Y N N -2.037 -22.488 49.800 ? ? ? NC 76R 27 76R C4C C20 C 0 1 Y N N -0.866 -22.388 50.438 ? ? ? C4C 76R 28 76R C3C C21 C 0 1 Y N N -0.238 -21.045 50.312 ? ? ? C3C 76R 29 76R CAC C22 C 0 1 N N N 1.028 -20.500 50.903 ? ? ? CAC 76R 30 76R CBC C23 C 0 1 N N N 0.531 -19.798 52.171 ? ? ? CBC 76R 31 76R CGC C24 C 0 1 N N N 1.653 -19.220 53.003 ? ? ? CGC 76R 32 76R O2C O5 O 0 1 N N N 2.801 -19.722 52.897 ? ? ? O2C 76R 33 76R O1C O6 O 0 1 N N N 1.372 -18.273 53.781 ? ? ? O1C 76R 34 76R C2C C25 C 0 1 Y N N -1.198 -20.294 49.510 ? ? ? C2C 76R 35 76R CMC C26 C 0 1 N N N -1.110 -18.854 49.079 ? ? ? CMC 76R 36 76R C1C C27 C 0 1 Y N N -2.263 -21.285 49.267 ? ? ? C1C 76R 37 76R CHC C28 C 0 1 N N N -3.406 -20.929 48.467 ? ? ? CHC 76R 38 76R NA N4 N 0 1 N N R -4.308 -25.922 49.281 ? ? ? NA 76R 39 76R C1A C29 C 0 1 N N N -4.166 -27.087 49.946 ? ? ? C1A 76R 40 76R C4A C30 C 0 1 N N N -5.220 -26.140 48.333 ? ? ? C4A 76R 41 76R C3A C31 C 0 1 N N N -5.779 -27.518 48.344 ? ? ? C3A 76R 42 76R CMA C32 C 0 1 N N N -6.831 -28.142 47.468 ? ? ? CMA 76R 43 76R C2A C33 C 0 1 N N N -5.045 -28.164 49.440 ? ? ? C2A 76R 44 76R CAA C34 C 0 1 N N N -5.129 -29.584 49.918 ? ? ? CAA 76R 45 76R CBA C35 C 0 1 N N N -4.021 -30.343 49.188 ? ? ? CBA 76R 46 76R CGA C36 C 0 1 N N N -4.090 -31.829 49.452 ? ? ? CGA 76R 47 76R O1A O7 O 0 1 N N N -4.724 -32.229 50.448 ? ? ? O1A 76R 48 76R O2A O8 O 0 1 N N N -3.508 -32.602 48.657 ? ? ? O2A 76R 49 76R H1 H1 H 0 1 N N N 2.752 -29.495 52.873 ? ? ? H1 76R 50 76R HBD1 H2 H 0 0 N N N -0.704 -29.110 51.086 ? ? ? HBD1 76R 51 76R HBD2 H3 H 0 0 N N N -0.577 -30.268 52.453 ? ? ? HBD2 76R 52 76R HAD1 H4 H 0 0 N N N -1.989 -28.585 53.327 ? ? ? HAD1 76R 53 76R HAD2 H5 H 0 0 N N N -0.371 -28.105 53.941 ? ? ? HAD2 76R 54 76R HMD3 H6 H 0 0 N N N 1.221 -26.540 53.750 ? ? ? HMD3 76R 55 76R HMD1 H7 H 0 0 N N N 1.897 -25.462 52.482 ? ? ? HMD1 76R 56 76R HMD2 H8 H 0 0 N N N 0.995 -24.761 53.868 ? ? ? HMD2 76R 57 76R HHA H9 H 0 1 N N N -3.365 -28.242 51.622 ? ? ? HHA 76R 58 76R HHD H10 H 0 1 N N N 0.705 -23.239 51.665 ? ? ? HHD 76R 59 76R H2 H11 H 0 1 N N N -9.146 -17.896 49.191 ? ? ? H2 76R 60 76R HBB2 H12 H 0 0 N N N -6.733 -20.439 49.042 ? ? ? HBB2 76R 61 76R HBB1 H13 H 0 0 N N N -5.755 -18.936 48.931 ? ? ? HBB1 76R 62 76R HAB2 H14 H 0 0 N N N -5.128 -19.383 46.756 ? ? ? HAB2 76R 63 76R HAB1 H15 H 0 0 N N N -6.778 -19.922 46.291 ? ? ? HAB1 76R 64 76R HMB1 H16 H 0 0 N N N -7.910 -23.832 46.104 ? ? ? HMB1 76R 65 76R HMB2 H17 H 0 0 N N N -8.410 -22.248 46.789 ? ? ? HMB2 76R 66 76R HMB3 H18 H 0 0 N N N -7.550 -22.314 45.213 ? ? ? HMB3 76R 67 76R HHB H19 H 0 1 N N N -6.421 -25.517 46.639 ? ? ? HHB 76R 68 76R HAC1 H20 H 0 0 N N N 1.732 -21.309 51.147 ? ? ? HAC1 76R 69 76R HAC2 H21 H 0 0 N N N 1.511 -19.787 50.218 ? ? ? HAC2 76R 70 76R HBC1 H22 H 0 0 N N N -0.145 -18.981 51.878 ? ? ? HBC1 76R 71 76R HBC2 H23 H 0 0 N N N -0.020 -20.528 52.783 ? ? ? HBC2 76R 72 76R H3 H24 H 0 1 N N N 2.151 -18.012 54.258 ? ? ? H3 76R 73 76R HMC3 H25 H 0 0 N N N -1.572 -18.213 49.844 ? ? ? HMC3 76R 74 76R HMC1 H26 H 0 0 N N N -0.054 -18.573 48.954 ? ? ? HMC1 76R 75 76R HMC2 H27 H 0 0 N N N -1.639 -18.724 48.123 ? ? ? HMC2 76R 76 76R HHC H28 H 0 1 N N N -3.530 -19.888 48.206 ? ? ? HHC 76R 77 76R HMA1 H29 H 0 0 N N N -6.988 -29.188 47.771 ? ? ? HMA1 76R 78 76R HMA2 H30 H 0 0 N N N -7.773 -27.584 47.573 ? ? ? HMA2 76R 79 76R HMA3 H31 H 0 0 N N N -6.501 -28.110 46.419 ? ? ? HMA3 76R 80 76R HAA2 H32 H 0 0 N N N -6.112 -30.012 49.671 ? ? ? HAA2 76R 81 76R HAA1 H33 H 0 0 N N N -4.971 -29.631 51.006 ? ? ? HAA1 76R 82 76R HBA2 H34 H 0 0 N N N -3.046 -29.966 49.530 ? ? ? HBA2 76R 83 76R HBA1 H35 H 0 0 N N N -4.123 -30.168 48.107 ? ? ? HBA1 76R 84 76R H4 H36 H 0 1 N N N -4.685 -33.177 50.489 ? ? ? H4 76R 85 # # 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 76R CMB C2B SING N N 1 76R C2B C3B DOUB N N 2 76R C2B C1B SING N N 3 76R CAB C3B SING N N 4 76R CAB CBB SING N N 5 76R O2B CGB DOUB N N 6 76R C3B C4B SING N N 7 76R CHB C1B SING N N 8 76R CHB C4A DOUB N N 9 76R C1B NB DOUB N N 10 76R CMA C3A SING N N 11 76R C4B NB SING N N 12 76R C4B CHC DOUB N N 13 76R NB MN SING N N 14 76R C4A C3A SING N N 15 76R C4A NA SING N N 16 76R C3A C2A DOUB N N 17 76R CGB CBB SING N N 18 76R CGB O1B SING N N 19 76R CHC C1C SING N N 20 76R O2A CGA DOUB N N 21 76R CMC C2C SING N N 22 76R CBA CGA SING N N 23 76R CBA CAA SING N N 24 76R C1C C2C DOUB Y N 25 76R C1C NC SING Y N 26 76R NA MN SING N N 27 76R NA C1A SING N N 28 76R C2A CAA SING N N 29 76R C2A C1A SING N N 30 76R CGA O1A SING N N 31 76R C2C C3C SING Y N 32 76R MN NC SING N N 33 76R MN ND SING N N 34 76R NC C4C SING Y N 35 76R C1A CHA DOUB N N 36 76R C3C C4C DOUB Y N 37 76R C3C CAC SING N N 38 76R C4C CHD SING N N 39 76R CAC CBC SING N N 40 76R ND C4D DOUB N N 41 76R ND C1D SING N N 42 76R CHA C4D SING N N 43 76R CHD C1D DOUB N N 44 76R O1D CGD DOUB N N 45 76R C4D C3D SING N N 46 76R C1D C2D SING N N 47 76R CBD CGD SING N N 48 76R CBD CAD SING N N 49 76R CGD O2D SING N N 50 76R CBC CGC SING N N 51 76R C3D C2D DOUB N N 52 76R C3D CAD SING N N 53 76R C2D CMD SING N N 54 76R O2C CGC DOUB N N 55 76R CGC O1C SING N N 56 76R O2D H1 SING N N 57 76R CBD HBD1 SING N N 58 76R CBD HBD2 SING N N 59 76R CAD HAD1 SING N N 60 76R CAD HAD2 SING N N 61 76R CMD HMD3 SING N N 62 76R CMD HMD1 SING N N 63 76R CMD HMD2 SING N N 64 76R CHA HHA SING N N 65 76R CHD HHD SING N N 66 76R O1B H2 SING N N 67 76R CBB HBB2 SING N N 68 76R CBB HBB1 SING N N 69 76R CAB HAB2 SING N N 70 76R CAB HAB1 SING N N 71 76R CMB HMB1 SING N N 72 76R CMB HMB2 SING N N 73 76R CMB HMB3 SING N N 74 76R CHB HHB SING N N 75 76R CAC HAC1 SING N N 76 76R CAC HAC2 SING N N 77 76R CBC HBC1 SING N N 78 76R CBC HBC2 SING N N 79 76R O1C H3 SING N N 80 76R CMC HMC3 SING N N 81 76R CMC HMC1 SING N N 82 76R CMC HMC2 SING N N 83 76R CHC HHC SING N N 84 76R CMA HMA1 SING N N 85 76R CMA HMA2 SING N N 86 76R CMA HMA3 SING N N 87 76R CAA HAA2 SING N N 88 76R CAA HAA1 SING N N 89 76R CBA HBA2 SING N N 90 76R CBA HBA1 SING N N 91 76R O1A H4 SING N N 92 # # 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 76R SMILES ACDLabs 12.01 "OC(=O)CCC1=C(C)C=3N2=C1C=C8N7[Mn]25n4c(C=3)c(CCC(O)=O)c(C)c4C=C6N5=C(C(=C6CCC(=O)O)C)C=C7C(=C8CCC(O)=O)C" 76R InChI InChI 1.03 "InChI=1S/C36H38N4O8.Mn/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" 76R InChIKey InChI 1.03 OOLOFMBJOQKFOW-RGGAHWMASA-L 76R SMILES_CANONICAL CACTVS 3.385 "CC1=C(CCC(O)=O)C2=Cc3n4[Mn][N@@]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6CCC(O)=O)C)C" 76R SMILES CACTVS 3.385 "CC1=C(CCC(O)=O)C2=Cc3n4[Mn][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6CCC(O)=O)C)C" 76R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CCC(=O)O)C)CCC(=O)O)C" 76R SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CCC(=O)O)C)CCC(=O)O)C" # _pdbx_chem_comp_identifier.comp_id 76R _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'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propanoato)(2-)]manganese" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 76R "Create component" 2016-09-07 RCSB 76R "Initial release" 2017-01-18 RCSB 76R "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 76R _pdbx_chem_comp_synonyms.name "Manganese-Coproporphyrin III" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##