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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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-;/fC34H36N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-19(5)31-32-20(6)22(8-2)28-14-12-26-18(4)24(10-16-30(42)43)34-33-23(9-15-29(40)41)17(3)25-11-13-27(21)38(31)35(36(25)33,37(26)34)39(28)32/h11-14H,7-10,15-16H2,1-6H3/p+2/fC34H36FeN4O4/h40,42H/q+2
;
HME InChIKey         InChI                1.02b BSPLEMXAVNPTCC-NBNNVBLGDZ 
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 
# 
_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+)" 
# 
