data_PMR # _chem_comp.id PMR _chem_comp.name Protochlorophyllide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H32 Mg N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2008-04-24 _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 612.957 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PMR _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 N _chem_comp.pdbx_model_coordinates_db_code 2ZMG _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 PMR MG MG MG 0 0 N N N 51.481 47.536 112.115 1.189 -0.196 -0.044 MG PMR 1 PMR CBB CBB C 0 1 N N N 57.377 48.439 112.622 6.598 -1.625 -1.372 CBB PMR 2 PMR CAB CAB C 0 1 N N N 56.500 49.481 112.921 5.697 -2.556 -1.666 CAB PMR 3 PMR C3B C3B C 0 1 N N N 55.105 49.344 112.982 4.315 -2.428 -1.171 C3B PMR 4 PMR C2B C2B C 0 1 N N N 54.267 50.147 113.700 3.254 -3.330 -1.399 C2B PMR 5 PMR CMB CMB C 0 1 N N N 54.689 51.328 114.594 3.353 -4.627 -2.161 CMB PMR 6 PMR C1B C1B C 0 1 N N N 52.976 49.690 113.477 2.105 -2.827 -0.806 C1B PMR 7 PMR CHB CHB C 0 1 N N N 51.821 50.204 114.024 0.899 -3.368 -0.334 CHB PMR 8 PMR NB NB N 0 1 N N S 52.993 48.626 112.634 2.455 -1.495 -0.613 NB PMR 9 PMR C4B C4B C 0 1 N N N 54.297 48.418 112.335 3.804 -1.383 -0.382 C4B PMR 10 PMR CHC CHC C 0 1 N N N 54.714 47.431 111.481 4.295 -0.562 0.636 CHC PMR 11 PMR C1C C1C C 0 1 N N N 53.978 46.363 111.042 3.588 0.437 1.351 C1C PMR 12 PMR NC NC N 1 1 N N S 52.638 46.251 111.205 2.341 0.816 1.047 NC PMR 13 PMR C2C C2C C 0 1 N N N 54.499 45.268 110.369 4.000 1.406 2.361 C2C PMR 14 PMR CMC CMC C 0 1 N N N 55.982 45.062 110.013 5.048 1.224 3.429 CMC PMR 15 PMR C3C C3C C 0 1 N N N 53.477 44.409 110.094 3.225 2.523 2.129 C3C PMR 16 PMR CAC CAC C 0 1 N N N 53.503 43.045 109.365 3.297 3.842 2.853 CAC PMR 17 PMR CBC CBC C 0 1 N N N 54.876 42.380 109.294 4.194 4.805 2.073 CBC PMR 18 PMR C4C C4C C 0 1 N N N 52.352 45.050 110.613 2.320 2.168 1.037 C4C PMR 19 PMR CHD CHD C 0 1 N N N 51.081 44.538 110.550 1.722 2.977 0.037 CHD PMR 20 PMR C1D C1D C 0 1 Y N N 49.959 45.294 110.761 0.817 2.617 -0.961 C1D PMR 21 PMR C2D C2D C 0 1 Y N N 48.654 44.981 110.397 -0.084 3.148 -1.878 C2D PMR 22 PMR CMD CMD C 0 1 N N N 48.187 43.717 109.645 0.046 4.496 -2.539 CMD PMR 23 PMR ND ND N 0 1 Y N N 50.018 46.477 111.415 0.514 1.276 -1.055 ND PMR 24 PMR C4D C4D C 0 1 Y N N 48.739 46.870 111.428 -0.742 1.083 -1.421 C4D PMR 25 PMR C3D C3D C 0 1 Y N N 47.847 45.997 110.831 -1.137 2.237 -2.096 C3D PMR 26 PMR CAD CAD C 0 1 N N N 46.567 46.521 110.913 -2.468 1.858 -2.575 CAD PMR 27 PMR OAD OAD O 0 1 N N N 45.533 46.005 110.485 -3.130 2.447 -3.403 OAD PMR 28 PMR CBD CBD C 0 1 N N R 46.630 47.856 111.627 -2.868 0.582 -1.836 CBD PMR 29 PMR CGD CGD C 0 1 N N N 46.090 48.950 110.704 -4.026 0.863 -0.913 CGD PMR 30 PMR O1D O1D O 0 1 N N N 44.951 49.391 110.893 -3.901 0.704 0.279 O1D PMR 31 PMR O2D O2D O 0 1 N N N 46.869 49.405 109.683 -5.195 1.290 -1.413 O2D PMR 32 PMR C2O C2O C 0 1 N N N 46.190 50.386 108.896 -6.266 1.541 -0.465 C2O PMR 33 PMR CHA CHA C 0 1 N N N 48.134 47.985 111.963 -1.650 0.138 -1.025 CHA PMR 34 PMR C1A C1A C 0 1 N N N 48.850 48.882 112.740 -1.477 -0.962 -0.143 C1A PMR 35 PMR NA NA N 1 1 N N R 50.215 48.861 112.797 -0.259 -1.369 0.264 NA PMR 36 PMR C4A C4A C 0 1 N N N 50.533 49.856 113.669 -0.210 -2.713 0.231 C4A PMR 37 PMR C3A C3A C 0 1 N N N 49.386 50.459 114.161 -1.536 -3.087 0.696 C3A PMR 38 PMR CMA CMA C 0 1 N N N 49.329 51.620 115.174 -1.945 -4.395 1.323 CMA PMR 39 PMR C2A C2A C 0 1 N N N 48.307 49.851 113.595 -2.341 -1.995 0.444 C2A PMR 40 PMR CAA CAA C 0 1 N N N 46.822 50.209 113.850 -3.819 -1.883 0.719 CAA PMR 41 PMR CBA CBA C 0 1 N N N 46.333 49.765 115.249 -4.036 -1.218 2.080 CBA PMR 42 PMR CGA CGA C 0 1 N N N 46.279 48.240 115.429 -5.513 -1.106 2.354 CGA PMR 43 PMR O1A O1A O 0 1 N N N 45.698 47.563 114.555 -6.311 -1.516 1.545 O1A PMR 44 PMR O2A O2A O 0 1 N N N 46.822 47.780 116.454 -5.943 -0.550 3.498 O2A PMR 45 PMR HBB HBB H 0 1 N N N 56.992 47.451 112.419 6.318 -0.774 -0.770 HBB PMR 46 PMR HBBA HBBA H 0 0 N N N 58.441 48.620 112.593 7.611 -1.719 -1.734 HBBA PMR 47 PMR HAB HAB H 0 1 N N N 56.921 50.456 113.118 5.978 -3.408 -2.268 HAB PMR 48 PMR HMB HMB H 0 1 N N N 54.706 52.252 113.998 4.376 -4.764 -2.513 HMB PMR 49 PMR HMBA HMBA H 0 0 N N N 53.971 51.438 115.420 3.080 -5.454 -1.507 HMBA PMR 50 PMR HMBB HMBB H 0 0 N N N 55.692 51.138 115.004 2.676 -4.599 -3.015 HMBB PMR 51 PMR HHB HHB H 0 1 N N N 51.933 50.946 114.801 0.810 -4.442 -0.416 HHB PMR 52 PMR HHC HHC H 0 1 N N N 55.728 47.503 111.116 5.330 -0.705 0.910 HHC PMR 53 PMR HMC HMC H 0 1 N N N 56.103 44.107 109.481 6.016 1.544 3.046 HMC PMR 54 PMR HMCA HMCA H 0 0 N N N 56.322 45.886 109.368 4.785 1.825 4.301 HMCA PMR 55 PMR HMCB HMCB H 0 0 N N N 56.582 45.046 110.935 5.098 0.174 3.714 HMCB PMR 56 PMR HAC HAC H 0 1 N N N 52.820 42.363 109.892 2.296 4.266 2.937 HAC PMR 57 PMR HACA HACA H 0 0 N N N 53.145 43.200 108.337 3.711 3.687 3.850 HACA PMR 58 PMR HBC HBC H 0 1 N N N 54.793 41.422 108.761 3.780 4.960 1.076 HBC PMR 59 PMR HBCA HBCA H 0 0 N N N 55.575 43.039 108.758 4.246 5.759 2.597 HBCA PMR 60 PMR HBCB HBCB H 0 0 N N N 55.250 42.201 110.313 5.195 4.381 1.989 HBCB PMR 61 PMR HHD HHD H 0 1 N N N 50.960 43.489 110.323 2.009 4.019 0.050 HHD PMR 62 PMR HMD HMD H 0 1 N N N 47.943 42.927 110.371 0.608 4.392 -3.467 HMD PMR 63 PMR HMDA HMDA H 0 0 N N N 47.294 43.955 109.048 -0.946 4.891 -2.757 HMDA PMR 64 PMR HMDB HMDB H 0 0 N N N 48.991 43.368 108.980 0.571 5.179 -1.871 HMDB PMR 65 PMR HBD HBD H 0 1 N N N 46.041 47.820 112.555 -3.143 -0.192 -2.552 HBD PMR 66 PMR H2O H2O H 0 1 N N N 46.850 50.727 108.085 -6.497 0.622 0.074 H2O PMR 67 PMR H2OA H2OA H 0 0 N N N 45.279 49.944 108.466 -5.953 2.309 0.242 H2OA PMR 68 PMR H2OB H2OB H 0 0 N N N 45.918 51.242 109.532 -7.153 1.880 -1.001 H2OB PMR 69 PMR HMA HMA H 0 1 N N N 48.280 51.883 115.372 -1.080 -5.055 1.385 HMA PMR 70 PMR HMAA HMAA H 0 0 N N N 49.813 51.312 116.112 -2.335 -4.212 2.324 HMAA PMR 71 PMR HMAB HMAB H 0 0 N N N 49.854 52.493 114.760 -2.717 -4.864 0.712 HMAB PMR 72 PMR HAA HAA H 0 1 N N N 46.703 51.299 113.765 -4.288 -1.281 -0.059 HAA PMR 73 PMR HAAA HAAA H 0 0 N N N 46.204 49.712 113.087 -4.263 -2.878 0.726 HAAA PMR 74 PMR HBA HBA H 0 1 N N N 47.017 50.180 116.004 -3.566 -1.820 2.858 HBA PMR 75 PMR HBAA HBAA H 0 0 N N N 45.323 50.170 115.408 -3.591 -0.222 2.072 HBAA PMR 76 PMR HO2A HO2A H 0 0 N N N 46.725 46.835 116.467 -6.900 -0.501 3.629 HO2A PMR 77 # 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 PMR MG NB SING N N 1 PMR MG NC SING N N 2 PMR MG ND SING N N 3 PMR MG NA SING N N 4 PMR CBB CAB DOUB N N 5 PMR CAB C3B SING N N 6 PMR C3B C2B DOUB N N 7 PMR C3B C4B SING N N 8 PMR C2B CMB SING N N 9 PMR C2B C1B SING N N 10 PMR C1B CHB DOUB N N 11 PMR C1B NB SING N N 12 PMR CHB C4A SING N N 13 PMR NB C4B SING N N 14 PMR C4B CHC DOUB N N 15 PMR CHC C1C SING N N 16 PMR C1C NC DOUB N N 17 PMR C1C C2C SING N N 18 PMR NC C4C SING N N 19 PMR C2C CMC SING N N 20 PMR C2C C3C DOUB N N 21 PMR C3C CAC SING N N 22 PMR C3C C4C SING N N 23 PMR CAC CBC SING N N 24 PMR C4C CHD DOUB N N 25 PMR CHD C1D SING N N 26 PMR C1D C2D DOUB Y N 27 PMR C1D ND SING Y N 28 PMR C2D CMD SING N N 29 PMR C2D C3D SING Y N 30 PMR ND C4D SING Y N 31 PMR C4D C3D DOUB Y N 32 PMR C4D CHA SING N N 33 PMR C3D CAD SING N N 34 PMR CAD OAD DOUB N N 35 PMR CAD CBD SING N N 36 PMR CBD CGD SING N N 37 PMR CBD CHA SING N N 38 PMR CGD O1D DOUB N N 39 PMR CGD O2D SING N N 40 PMR O2D C2O SING N N 41 PMR CHA C1A DOUB N N 42 PMR C1A NA SING N N 43 PMR C1A C2A SING N N 44 PMR NA C4A DOUB N N 45 PMR C4A C3A SING N N 46 PMR C3A CMA SING N N 47 PMR C3A C2A DOUB N N 48 PMR C2A CAA SING N N 49 PMR CAA CBA SING N N 50 PMR CBA CGA SING N N 51 PMR CGA O1A DOUB N N 52 PMR CGA O2A SING N N 53 PMR CBB HBB SING N N 54 PMR CBB HBBA SING N N 55 PMR CAB HAB SING N N 56 PMR CMB HMB SING N N 57 PMR CMB HMBA SING N N 58 PMR CMB HMBB SING N N 59 PMR CHB HHB SING N N 60 PMR CHC HHC SING N N 61 PMR CMC HMC SING N N 62 PMR CMC HMCA SING N N 63 PMR CMC HMCB SING N N 64 PMR CAC HAC SING N N 65 PMR CAC HACA SING N N 66 PMR CBC HBC SING N N 67 PMR CBC HBCA SING N N 68 PMR CBC HBCB SING N N 69 PMR CHD HHD SING N N 70 PMR CMD HMD SING N N 71 PMR CMD HMDA SING N N 72 PMR CMD HMDB SING N N 73 PMR CBD HBD SING N N 74 PMR C2O H2O SING N N 75 PMR C2O H2OA SING N N 76 PMR C2O H2OB SING N N 77 PMR CMA HMA SING N N 78 PMR CMA HMAA SING N N 79 PMR CMA HMAB SING N N 80 PMR CAA HAA SING N N 81 PMR CAA HAAA SING N N 82 PMR CBA HBA SING N N 83 PMR CBA HBAA SING N N 84 PMR O2A HO2A SING N N 85 # 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 PMR InChI InChI 1.06 "InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+4/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1" PMR InChIKey InChI 1.06 ZHFORNQMLKGQNN-KKNVGXODSA-L PMR SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)C2=[N@+]3C1=Cc4n5c6C(=C7C(=C(C)C8=[N@+]7[Mg]35[N@]9C(=C8)C(=C(C=C)C9=C2)C)CCC(O)=O)[C@@H](C(=O)OC)C(=O)c6c4C" PMR SMILES CACTVS 3.385 "CCC1=C(C)C2=[N+]3C1=Cc4n5c6C(=C7C(=C(C)C8=[N+]7[Mg]35[N]9C(=C8)C(=C(C=C)C9=C2)C)CCC(O)=O)[CH](C(=O)OC)C(=O)c6c4C" PMR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(=C9CCC(=O)O)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C" PMR SMILES "OpenEye OEToolkits" 2.0.7 "CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(=C9CCC(=O)O)C)C(C(=O)c8c7C)C(=O)OC)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 PMR "Create component" 2008-04-24 PDBJ PMR "Modify descriptor" 2023-09-23 RCSB #