data_ZEM # _chem_comp.id ZEM _chem_comp.name "20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H32 N4 O5 Zn" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ZN(II)-(20-OXO-PROTOPORPHYRIN IX)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-09-18 _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 642.051 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZEM _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 1ML2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ZEM ZN ZN ZN 0 0 N N N 14.357 23.799 41.953 ? ? ? ZN ZEM 1 ZEM NA "N A" N 0 1 Y N N 12.631 23.345 42.965 ? ? ? NA ZEM 2 ZEM NB "N B" N 0 1 N N N 13.464 25.512 41.298 ? ? ? NB ZEM 3 ZEM NC "N C" N 0 1 N N S 16.184 24.465 41.373 ? ? ? NC ZEM 4 ZEM ND "N D" N 0 1 N N N 15.280 22.196 42.826 ? ? ? ND ZEM 5 ZEM C1A C1A C 0 1 Y N N 12.434 22.240 43.772 ? ? ? C1A ZEM 6 ZEM CHA CHA C 0 1 N N N 13.378 21.261 44.063 ? ? ? CHA ZEM 7 ZEM C4D C4D C 0 1 N N N 14.688 21.227 43.605 ? ? ? C4D ZEM 8 ZEM C1B C1B C 0 1 N N N 12.178 25.957 41.537 ? ? ? C1B ZEM 9 ZEM CHB CHB C 0 1 N N N 11.234 25.288 42.337 ? ? ? CHB ZEM 10 ZEM OZ OZ O 0 1 N N N 10.016 25.864 42.476 ? ? ? OZ ZEM 11 ZEM C4A C4A C 0 1 Y N N 11.452 24.066 42.997 ? ? ? C4A ZEM 12 ZEM C1C C1C C 0 1 N N N 16.424 25.635 40.680 ? ? ? C1C ZEM 13 ZEM CHC CHC C 0 1 N N N 15.455 26.568 40.306 ? ? ? CHC ZEM 14 ZEM C4B C4B C 0 1 N N N 14.089 26.512 40.584 ? ? ? C4B ZEM 15 ZEM C1D C1D C 0 1 N N N 16.616 21.867 42.774 ? ? ? C1D ZEM 16 ZEM CHD CHD C 0 1 N N N 17.618 22.660 42.223 ? ? ? CHD ZEM 17 ZEM C4C C4C C 0 1 N N N 17.418 23.882 41.582 ? ? ? C4C ZEM 18 ZEM C2A C2A C 0 1 Y N N 11.060 22.194 44.196 ? ? ? C2A ZEM 19 ZEM CAA CAA C 0 1 N N N 10.423 21.052 44.978 ? ? ? CAA ZEM 20 ZEM C3A C3A C 0 1 Y N N 10.457 23.313 43.736 ? ? ? C3A ZEM 21 ZEM CMA CMA C 0 1 N N N 8.976 23.605 43.975 ? ? ? CMA ZEM 22 ZEM CBA CBA C 0 1 N N N 10.638 21.142 46.478 ? ? ? CBA ZEM 23 ZEM CGA CGA C 0 1 N N N 10.045 19.957 47.206 ? ? ? CGA ZEM 24 ZEM O1A O1A O 0 1 N N N 8.841 19.679 47.000 ? ? ? O1A ZEM 25 ZEM O2A O2A O 0 1 N N N 10.777 19.307 47.982 ? ? ? O2A ZEM 26 ZEM C2B C2B C 0 1 N N N 11.942 27.169 40.770 ? ? ? C2B ZEM 27 ZEM CMB CMB C 0 1 N N N 10.630 27.955 40.656 ? ? ? CMB ZEM 28 ZEM C3B C3B C 0 1 N N N 13.108 27.481 40.149 ? ? ? C3B ZEM 29 ZEM CAB CAB C 0 1 N N N 13.348 28.532 39.244 ? ? ? CAB ZEM 30 ZEM CBB CBB C 0 1 N N N 12.449 28.959 38.190 ? ? ? CBB ZEM 31 ZEM C2C C2C C 0 1 N N N 17.842 25.775 40.434 ? ? ? C2C ZEM 32 ZEM CMC CMC C 0 1 N N N 18.489 26.931 39.661 ? ? ? CMC ZEM 33 ZEM C3C C3C C 0 1 N N N 18.459 24.724 41.035 ? ? ? C3C ZEM 34 ZEM CAC CAC C 0 1 N N N 19.840 24.474 41.146 ? ? ? CAC ZEM 35 ZEM CBC CBC C 0 1 N N N 20.863 24.758 40.156 ? ? ? CBC ZEM 36 ZEM C2D C2D C 0 1 N N N 16.782 20.505 43.231 ? ? ? C2D ZEM 37 ZEM CMD CMD C 0 1 N N N 18.031 19.644 43.070 ? ? ? CMD ZEM 38 ZEM C3D C3D C 0 1 N N N 15.590 20.108 43.738 ? ? ? C3D ZEM 39 ZEM CAD CAD C 0 1 N N N 15.242 18.726 44.307 ? ? ? CAD ZEM 40 ZEM CBD CBD C 0 1 N N N 15.324 18.725 45.832 ? ? ? CBD ZEM 41 ZEM CGD CGD C 0 1 N N N 14.897 17.407 46.457 ? ? ? CGD ZEM 42 ZEM O1D O1D O 0 1 N N N 14.734 17.370 47.696 ? ? ? O1D ZEM 43 ZEM O2D O2D O 0 1 N N N 14.728 16.410 45.723 ? ? ? O2D ZEM 44 ZEM HHA HHA H 0 1 N N N 13.063 20.452 44.705 ? ? ? HHA ZEM 45 ZEM HZ HZ H 0 1 N N N 9.471 25.322 43.034 ? ? ? HZ ZEM 46 ZEM HHC HHC H 0 1 N N N 15.799 27.423 39.742 ? ? ? HHC ZEM 47 ZEM HHD HHD H 0 1 N N N 18.633 22.300 42.298 ? ? ? HHD ZEM 48 ZEM HAA1 HAA1 H 0 0 N N N 9.341 21.059 44.782 ? ? ? HAA1 ZEM 49 ZEM HAA2 HAA2 H 0 0 N N N 10.854 20.105 44.622 ? ? ? HAA2 ZEM 50 ZEM HMA1 HMA1 H 0 0 N N N 8.380 23.170 43.160 ? ? ? HMA1 ZEM 51 ZEM HMA2 HMA2 H 0 0 N N N 8.665 23.163 44.933 ? ? ? HMA2 ZEM 52 ZEM HMA3 HMA3 H 0 0 N N N 8.817 24.693 44.005 ? ? ? HMA3 ZEM 53 ZEM HBA1 HBA1 H 0 0 N N N 11.719 21.179 46.681 ? ? ? HBA1 ZEM 54 ZEM HBA2 HBA2 H 0 0 N N N 10.163 22.062 46.850 ? ? ? HBA2 ZEM 55 ZEM H2A H2A H 0 1 N N N 10.278 18.597 48.369 ? ? ? H2A ZEM 56 ZEM HMB1 HMB1 H 0 0 N N N 10.779 28.825 40.000 ? ? ? HMB1 ZEM 57 ZEM HMB2 HMB2 H 0 0 N N N 9.850 27.306 40.232 ? ? ? HMB2 ZEM 58 ZEM HMB3 HMB3 H 0 0 N N N 10.320 28.297 41.654 ? ? ? HMB3 ZEM 59 ZEM HAB HAB H 0 1 N N N 14.282 29.066 39.343 ? ? ? HAB ZEM 60 ZEM HBB1 HBB1 H 0 0 N N N 12.725 29.780 37.544 ? ? ? HBB1 ZEM 61 ZEM HBB2 HBB2 H 0 0 N N N 11.503 28.457 38.050 ? ? ? HBB2 ZEM 62 ZEM HMC1 HMC1 H 0 0 N N N 19.579 26.785 39.626 ? ? ? HMC1 ZEM 63 ZEM HMC2 HMC2 H 0 0 N N N 18.089 26.956 38.637 ? ? ? HMC2 ZEM 64 ZEM HMC3 HMC3 H 0 0 N N N 18.263 27.882 40.166 ? ? ? HMC3 ZEM 65 ZEM HAC HAC H 0 1 N N N 20.175 24.022 42.068 ? ? ? HAC ZEM 66 ZEM HBC1 HBC1 H 0 0 N N N 21.895 24.517 40.362 ? ? ? HBC1 ZEM 67 ZEM HBC2 HBC2 H 0 0 N N N 20.592 25.210 39.213 ? ? ? HBC2 ZEM 68 ZEM HMD1 HMD1 H 0 0 N N N 17.855 18.655 43.518 ? ? ? HMD1 ZEM 69 ZEM HMD2 HMD2 H 0 0 N N N 18.260 19.526 42.000 ? ? ? HMD2 ZEM 70 ZEM HMD3 HMD3 H 0 0 N N N 18.879 20.130 43.575 ? ? ? HMD3 ZEM 71 ZEM HAD1 HAD1 H 0 0 N N N 14.220 18.458 44.002 ? ? ? HAD1 ZEM 72 ZEM HAD2 HAD2 H 0 0 N N N 15.950 17.984 43.908 ? ? ? HAD2 ZEM 73 ZEM HBD1 HBD1 H 0 0 N N N 16.364 18.930 46.126 ? ? ? HBD1 ZEM 74 ZEM HBD2 HBD2 H 0 0 N N N 14.671 19.522 46.217 ? ? ? HBD2 ZEM 75 ZEM H2D H2D H 0 1 N N N 14.468 15.666 46.254 ? ? ? H2D ZEM 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 ZEM ZN NA SING N N 1 ZEM ZN NB SING N N 2 ZEM ZN NC SING N N 3 ZEM ZN ND SING N N 4 ZEM NA C1A SING Y N 5 ZEM NA C4A SING Y N 6 ZEM NB C1B SING N N 7 ZEM NB C4B DOUB N N 8 ZEM NC C1C SING N N 9 ZEM NC C4C SING N N 10 ZEM ND C4D SING N N 11 ZEM ND C1D DOUB N N 12 ZEM C1A CHA SING N N 13 ZEM C1A C2A DOUB Y N 14 ZEM CHA C4D DOUB N N 15 ZEM CHA HHA SING N N 16 ZEM C4D C3D SING N N 17 ZEM C1B CHB DOUB N N 18 ZEM C1B C2B SING N N 19 ZEM CHB OZ SING N N 20 ZEM CHB C4A SING N N 21 ZEM OZ HZ SING N N 22 ZEM C4A C3A DOUB Y N 23 ZEM C1C CHC DOUB N N 24 ZEM C1C C2C SING N N 25 ZEM CHC C4B SING N N 26 ZEM CHC HHC SING N N 27 ZEM C4B C3B SING N N 28 ZEM C1D CHD SING N N 29 ZEM C1D C2D SING N N 30 ZEM CHD C4C DOUB N N 31 ZEM CHD HHD SING N N 32 ZEM C4C C3C SING N N 33 ZEM C2A CAA SING N N 34 ZEM C2A C3A SING Y N 35 ZEM CAA CBA SING N N 36 ZEM CAA HAA1 SING N N 37 ZEM CAA HAA2 SING N N 38 ZEM C3A CMA SING N N 39 ZEM CMA HMA1 SING N N 40 ZEM CMA HMA2 SING N N 41 ZEM CMA HMA3 SING N N 42 ZEM CBA CGA SING N N 43 ZEM CBA HBA1 SING N N 44 ZEM CBA HBA2 SING N N 45 ZEM CGA O1A DOUB N N 46 ZEM CGA O2A SING N N 47 ZEM O2A H2A SING N N 48 ZEM C2B CMB SING N N 49 ZEM C2B C3B DOUB N N 50 ZEM CMB HMB1 SING N N 51 ZEM CMB HMB2 SING N N 52 ZEM CMB HMB3 SING N N 53 ZEM C3B CAB SING N N 54 ZEM CAB CBB DOUB N N 55 ZEM CAB HAB SING N N 56 ZEM CBB HBB1 SING N N 57 ZEM CBB HBB2 SING N N 58 ZEM C2C CMC SING N N 59 ZEM C2C C3C DOUB N N 60 ZEM CMC HMC1 SING N N 61 ZEM CMC HMC2 SING N N 62 ZEM CMC HMC3 SING N N 63 ZEM C3C CAC SING N N 64 ZEM CAC CBC DOUB N N 65 ZEM CAC HAC SING N N 66 ZEM CBC HBC1 SING N N 67 ZEM CBC HBC2 SING N N 68 ZEM C2D CMD SING N N 69 ZEM C2D C3D DOUB N N 70 ZEM CMD HMD1 SING N N 71 ZEM CMD HMD2 SING N N 72 ZEM CMD HMD3 SING N N 73 ZEM C3D CAD SING N N 74 ZEM CAD CBD SING N N 75 ZEM CAD HAD1 SING N N 76 ZEM CAD HAD2 SING N N 77 ZEM CBD CGD SING N N 78 ZEM CBD HBD1 SING N N 79 ZEM CBD HBD2 SING N N 80 ZEM CGD O1D DOUB N N 81 ZEM CGD O2D SING N N 82 ZEM O2D H2D SING N N 83 # 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 ZEM InChI InChI 1.06 "InChI=1S/C34H34N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;" ZEM InChIKey InChI 1.06 GKGQUBKNYNPVCL-GYHFSKQYSA-L ZEM SMILES_CANONICAL CACTVS 3.385 "CC1=C(CCC(O)=O)C2=Cc3n4[Zn][N@]5C(=CC6=NC(=C(O)c4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2)C" ZEM SMILES CACTVS 3.385 "CC1=C(CCC(O)=O)C2=Cc3n4[Zn][N]5C(=CC6=NC(=C(O)c4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2)C" ZEM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c2n3c1C(=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)CCC(=O)O)C)C=C)C)O)CCC(=O)O" ZEM SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c2n3c1C(=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)CCC(=O)O)C)C=C)C)O)CCC(=O)O" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZEM _pdbx_chem_comp_synonyms.name "ZN(II)-(20-OXO-PROTOPORPHYRIN IX)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZEM "Modify synonyms" 2021-03-01 PDBE ZEM "Modify descriptor" 2023-09-23 RCSB #