data_HME # _chem_comp.id HME _chem_comp.name "PORPHYCENE CONTAINING FE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H36 Fe N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2006-01-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 620.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HME _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2D6C _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 HME FE FE FE 0 0 N N N 8.373 -7.904 19.778 ? ? ? FE HME 1 HME NC "N C" N 0 1 Y N N 9.519 -6.605 18.517 ? ? ? NC HME 2 HME NB "N B" N 1 1 Y N N 9.102 -6.293 20.991 ? ? ? NB HME 3 HME NA "N A" N 0 1 Y N N 7.214 -9.154 21.164 ? ? ? NA HME 4 HME ND "N D" N 1 1 Y N N 7.609 -9.466 18.645 ? ? ? ND HME 5 HME C4C C4C C 0 1 Y N N 9.763 -6.743 17.188 ? ? ? C4C HME 6 HME C3C C3C C 0 1 Y N N 10.616 -5.606 16.769 ? ? ? C3C HME 7 HME C2C C2C C 0 1 Y N N 10.846 -4.821 17.880 ? ? ? C2C HME 8 HME C1C C1C C 0 1 Y N N 10.135 -5.480 18.983 ? ? ? C1C HME 9 HME C4B C4B C 0 1 Y N N 9.894 -5.279 20.410 ? ? ? C4B HME 10 HME C3B C3B C 0 1 N N N 10.230 -4.325 21.449 ? ? ? C3B HME 11 HME C2B C2B C 0 1 N N N 9.627 -4.788 22.618 ? ? ? C2B HME 12 HME C1B C1B C 0 1 Y N N 8.923 -6.033 22.317 ? ? ? C1B HME 13 HME CHB CHB C 0 1 Y N N 8.197 -6.797 23.285 ? ? ? CHB HME 14 HME CHA CHA C 0 1 Y N N 7.424 -8.000 23.363 ? ? ? CHA HME 15 HME C4A C4A C 0 1 Y N N 6.986 -9.025 22.499 ? ? ? C4A HME 16 HME C3A C3A C 0 1 Y N N 6.163 -10.173 22.936 ? ? ? C3A HME 17 HME C2A C2A C 0 1 Y N N 5.919 -10.959 21.836 ? ? ? C2A HME 18 HME C1A C1A C 0 1 Y N N 6.603 -10.278 20.679 ? ? ? C1A HME 19 HME C4D C4D C 0 1 Y N N 6.811 -10.462 19.222 ? ? ? C4D HME 20 HME C3D C3D C 0 1 N N N 6.435 -11.366 18.154 ? ? ? C3D HME 21 HME C2D C2D C 0 1 N N N 7.035 -10.883 16.988 ? ? ? C2D HME 22 HME C1D C1D C 0 1 Y N N 7.775 -9.676 17.333 ? ? ? C1D HME 23 HME CHD CHD C 0 1 Y N N 8.511 -8.919 16.380 ? ? ? CHD HME 24 HME CHC CHC C 0 1 Y N N 9.309 -7.750 16.324 ? ? ? CHC HME 25 HME CAC CAC C 0 1 N N N 11.140 -5.354 15.351 ? ? ? CAC HME 26 HME CBC CBC C 0 1 N N N 10.239 -4.733 14.368 ? ? ? CBC HME 27 HME CMC CMC C 0 1 N N N 11.666 -3.564 17.883 ? ? ? CMC HME 28 HME CMB CMB C 0 1 N N N 11.049 -3.073 21.344 ? ? ? CMB HME 29 HME CAB CAB C 0 1 N N N 9.667 -4.130 24.009 ? ? ? CAB HME 30 HME CBB CBB C 0 1 N N N 10.702 -4.632 24.907 ? ? ? CBB HME 31 HME CMA CMA C 0 1 N N N 5.676 -10.426 24.356 ? ? ? CMA HME 32 HME CAA CAA C 0 1 N N N 5.081 -12.243 21.958 ? ? ? CAA HME 33 HME CBA CBA C 0 1 N N N 6.380 -13.201 21.689 ? ? ? CBA HME 34 HME CGA CGA C 0 1 N N N 6.401 -14.637 21.629 ? ? ? CGA HME 35 HME O1A O1A O 0 1 N N N 5.987 -15.428 22.554 ? ? ? O1A HME 36 HME O2A O2A O 0 1 N N N 6.853 -15.023 20.586 ? ? ? O2A HME 37 HME CAD CAD C 0 1 N N N 5.578 -12.579 18.251 ? ? ? CAD HME 38 HME CBD CBD C 0 1 N N N 4.040 -12.093 18.366 ? ? ? CBD HME 39 HME CGD CGD C 0 1 N N N 2.957 -12.960 19.099 ? ? ? CGD HME 40 HME O1D O1D O 0 1 N N N 1.794 -12.498 19.143 ? ? ? O1D HME 41 HME O2D O2D O 0 1 N N N 3.291 -14.085 19.620 ? ? ? O2D HME 42 HME CMD CMD C 0 1 N N N 6.954 -11.472 15.598 ? ? ? CMD HME 43 HME HHB HHB H 0 1 N N N 8.247 -6.321 24.253 ? ? ? HHB HME 44 HME HHA HHA H 0 1 N N N 7.077 -8.171 24.371 ? ? ? HHA HME 45 HME HHD HHD H 0 1 N N N 8.440 -9.373 15.403 ? ? ? HHD HME 46 HME HHC HHC H 0 1 N N N 9.675 -7.586 15.321 ? ? ? HHC HME 47 HME HAC1 1HAC H 0 0 N N N 11.334 -6.359 14.948 ? ? ? HAC1 HME 48 HME HAC2 2HAC H 0 0 N N N 12.005 -4.682 15.452 ? ? ? HAC2 HME 49 HME HBC1 1HBC H 0 0 N N N 10.140 -5.393 13.493 ? ? ? HBC1 HME 50 HME HBC2 2HBC H 0 0 N N N 10.653 -3.764 14.052 ? ? ? HBC2 HME 51 HME HBC3 3HBC H 0 0 N N N 9.250 -4.578 14.823 ? ? ? HBC3 HME 52 HME HMC1 1HMC H 0 0 N N N 11.114 -2.765 17.366 ? ? ? HMC1 HME 53 HME HMC2 2HMC H 0 0 N N N 12.619 -3.747 17.364 ? ? ? HMC2 HME 54 HME HMC3 3HMC H 0 0 N N N 11.867 -3.259 18.921 ? ? ? HMC3 HME 55 HME HMB1 1HMB H 0 0 N N N 10.497 -2.322 20.761 ? ? ? HMB1 HME 56 HME HMB2 2HMB H 0 0 N N N 12.002 -3.299 20.843 ? ? ? HMB2 HME 57 HME HMB3 3HMB H 0 0 N N N 11.250 -2.680 22.352 ? ? ? HMB3 HME 58 HME HAB1 1HAB H 0 0 N N N 8.705 -4.364 24.488 ? ? ? HAB1 HME 59 HME HAB2 2HAB H 0 0 N N N 9.847 -3.055 23.863 ? ? ? HAB2 HME 60 HME HBB1 1HBB H 0 0 N N N 10.389 -5.602 25.322 ? ? ? HBB1 HME 61 HME HBB2 2HBB H 0 0 N N N 10.855 -3.915 25.727 ? ? ? HBB2 HME 62 HME HBB3 3HBB H 0 0 N N N 11.642 -4.758 24.350 ? ? ? HBB3 HME 63 HME HMA1 1HMA H 0 0 N N N 5.117 -11.373 24.388 ? ? ? HMA1 HME 64 HME HMA2 2HMA H 0 0 N N N 5.020 -9.601 24.671 ? ? ? HMA2 HME 65 HME HMA3 3HMA H 0 0 N N N 6.539 -10.487 25.035 ? ? ? HMA3 HME 66 HME HAA1 1HAA H 0 0 N N N 4.194 -12.360 21.318 ? ? ? HAA1 HME 67 HME HAA2 2HAA H 0 0 N N N 4.574 -12.390 22.923 ? ? ? HAA2 HME 68 HME HBA1 1HBA H 0 0 N N N 6.927 -13.044 22.630 ? ? ? HBA1 HME 69 HME HBA2 2HBA H 0 0 N N N 6.739 -12.889 20.697 ? ? ? HBA2 HME 70 HME H1A H1A H 0 1 N N N 6.099 -16.329 22.274 ? ? ? H1A HME 71 HME HAD1 1HAD H 0 0 N N N 5.858 -13.175 19.132 ? ? ? HAD1 HME 72 HME HAD2 2HAD H 0 0 N N N 5.709 -13.205 17.356 ? ? ? HAD2 HME 73 HME HBD1 1HBD H 0 0 N N N 3.700 -12.112 17.320 ? ? ? HBD1 HME 74 HME HBD2 2HBD H 0 0 N N N 4.071 -11.137 18.909 ? ? ? HBD2 HME 75 HME H1D H1D H 0 1 N N N 1.230 -13.103 19.610 ? ? ? H1D HME 76 HME HMD1 1HMD H 0 0 N N N 6.037 -12.073 15.508 ? ? ? HMD1 HME 77 HME HMD2 2HMD H 0 0 N N N 7.831 -12.111 15.419 ? ? ? HMD2 HME 78 HME HMD3 3HMD H 0 0 N N N 6.934 -10.660 14.856 ? ? ? HMD3 HME 79 # # 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 HME FE NC SING N N 1 HME FE NB SING N N 2 HME FE NA SING N N 3 HME FE ND SING N N 4 HME NC C4C SING Y N 5 HME NC C1C SING Y N 6 HME NB C4B DOUB Y N 7 HME NB C1B SING Y N 8 HME NA C4A SING Y N 9 HME NA C1A SING Y N 10 HME ND C4D SING Y N 11 HME ND C1D DOUB Y N 12 HME C4C C3C DOUB Y N 13 HME C4C CHC SING Y N 14 HME C3C C2C SING Y N 15 HME C3C CAC SING N N 16 HME C2C C1C DOUB Y N 17 HME C2C CMC SING N N 18 HME C1C C4B SING Y N 19 HME C4B C3B SING N N 20 HME C3B C2B DOUB N N 21 HME C3B CMB SING N N 22 HME C2B C1B SING N N 23 HME C2B CAB SING N N 24 HME C1B CHB DOUB Y N 25 HME CHB CHA SING Y N 26 HME CHB HHB SING N N 27 HME CHA C4A DOUB Y N 28 HME CHA HHA SING N N 29 HME C4A C3A SING Y N 30 HME C3A C2A DOUB Y N 31 HME C3A CMA SING N N 32 HME C2A C1A SING Y N 33 HME C2A CAA SING N N 34 HME C1A C4D DOUB Y N 35 HME C4D C3D SING N N 36 HME C3D C2D DOUB N N 37 HME C3D CAD SING N N 38 HME C2D C1D SING N N 39 HME C2D CMD SING N N 40 HME C1D CHD SING Y N 41 HME CHD CHC DOUB Y N 42 HME CHD HHD SING N N 43 HME CHC HHC SING N N 44 HME CAC CBC SING N N 45 HME CAC HAC1 SING N N 46 HME CAC HAC2 SING N N 47 HME CBC HBC1 SING N N 48 HME CBC HBC2 SING N N 49 HME CBC HBC3 SING N N 50 HME CMC HMC1 SING N N 51 HME CMC HMC2 SING N N 52 HME CMC HMC3 SING N N 53 HME CMB HMB1 SING N N 54 HME CMB HMB2 SING N N 55 HME CMB HMB3 SING N N 56 HME CAB CBB SING N N 57 HME CAB HAB1 SING N N 58 HME CAB HAB2 SING N N 59 HME CBB HBB1 SING N N 60 HME CBB HBB2 SING N N 61 HME CBB HBB3 SING N N 62 HME CMA HMA1 SING N N 63 HME CMA HMA2 SING N N 64 HME CMA HMA3 SING N N 65 HME CAA CBA SING N N 66 HME CAA HAA1 SING N N 67 HME CAA HAA2 SING N N 68 HME CBA CGA SING N N 69 HME CBA HBA1 SING N N 70 HME CBA HBA2 SING N N 71 HME CGA O1A SING N N 72 HME CGA O2A DOUB N N 73 HME O1A H1A SING N N 74 HME CAD CBD SING N N 75 HME CAD HAD1 SING N N 76 HME CAD HAD2 SING N N 77 HME CBD CGD SING N N 78 HME CBD HBD1 SING N N 79 HME CBD HBD2 SING N N 80 HME CGD O1D SING N N 81 HME CGD O2D DOUB N N 82 HME O1D H1D SING N N 83 HME CMD HMD1 SING N N 84 HME CMD HMD2 SING N N 85 HME CMD HMD3 SING N N 86 # # 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 HME SMILES ACDLabs 10.04 "O=C(O)CCC=8C2=C1C(=C(C=3N1[Fe]57[N+]2=C(C=Cc6c(c(c(C4=[N+]5C(=CC=3)C(=C4C)CC)n67)C)CC)C=8C)C)CCC(=O)O" HME SMILES_CANONICAL CACTVS 3.341 "CCc1c(C)c2n3c1C=CC4=[N+]5C(=C6N7C(=CC=C8C(=C(C)C2=[N+]8[Fe@]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O" HME SMILES CACTVS 3.341 "CCc1c(C)c2n3c1C=CC4=[N+]5C(=C6N7C(=CC=C8C(=C(C)C2=[N+]8[Fe]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O" HME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Fe]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C" HME SMILES "OpenEye OEToolkits" 1.5.0 "CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Fe]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C" HME InChI InChI 1.03 "InChI=1S/C34H38N4O4.Fe/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31;/h11-14H,7-10,15-16H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b13-11-,14-12-,25-11-,26-12-,27-13-,28-14-,32-31-,34-33-;" HME InChIKey InChI 1.03 BSPLEMXAVNPTCC-BWTHIWHLSA-L # _pdbx_chem_comp_identifier.comp_id HME _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "{3,3'-[9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1~2,5~.1~8,11~.1~12,15~]tetracosa-1,3,5(24),6,8,10,12(22),13,15,17,19-undecaene-3,20-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron(2+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HME "Create component" 2006-01-10 RCSB HME "Modify descriptor" 2011-06-04 RCSB ##