data_HEG
# 
_chem_comp.id                                    HEG 
_chem_comp.name                                  "PROTOPORPHYRIN IX CONTAINING MG" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H32 Mg N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        584.947 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HEG 
_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        1QSI 
_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 
HEG MG   MG    MG 0 0 N N R -1.748 4.648  23.968 ? ? ? MG   HEG 1  
HEG CHA  CHA   C  0 1 Y N N -2.584 3.760  20.753 ? ? ? CHA  HEG 2  
HEG CHB  CHB   C  0 1 Y N N -3.927 2.210  25.147 ? ? ? CHB  HEG 3  
HEG CHC  CHC   C  0 1 Y N N -1.682 6.025  27.157 ? ? ? CHC  HEG 4  
HEG CHD  CHD   C  0 1 Y N N -0.225 7.493  22.793 ? ? ? CHD  HEG 5  
HEG NA   "N A" N  1 1 Y N N -2.995 3.231  23.136 ? ? ? NA   HEG 6  
HEG C1A  C1A   C  0 1 Y N N -3.191 3.027  21.761 ? ? ? C1A  HEG 7  
HEG C2A  C2A   C  0 1 N N N -4.183 1.966  21.602 ? ? ? C2A  HEG 8  
HEG C3A  C3A   C  0 1 N N N -4.564 1.552  22.784 ? ? ? C3A  HEG 9  
HEG C4A  C4A   C  0 1 Y N N -3.848 2.382  23.774 ? ? ? C4A  HEG 10 
HEG CMA  CMA   C  0 1 N N N -5.587 0.484  23.208 ? ? ? CMA  HEG 11 
HEG CAA  CAA   C  0 1 N N N -4.674 1.520  20.192 ? ? ? CAA  HEG 12 
HEG CBA  CBA   C  0 1 N N N -3.610 0.663  19.510 ? ? ? CBA  HEG 13 
HEG CGA  CGA   C  0 1 N N N -4.008 0.113  18.160 ? ? ? CGA  HEG 14 
HEG O1A  O1A   O  0 1 N N N -5.134 0.488  17.715 ? ? ? O1A  HEG 15 
HEG O2A  O2A   O  0 1 N N N -3.183 -0.674 17.652 ? ? ? O2A  HEG 16 
HEG NB   "N B" N  0 1 Y N N -2.670 4.244  25.770 ? ? ? NB   HEG 17 
HEG C1B  C1B   C  0 1 Y N N -3.402 3.110  26.082 ? ? ? C1B  HEG 18 
HEG C2B  C2B   C  0 1 Y N N -3.576 2.993  27.514 ? ? ? C2B  HEG 19 
HEG C3B  C3B   C  0 1 Y N N -2.968 4.067  28.059 ? ? ? C3B  HEG 20 
HEG C4B  C4B   C  0 1 Y N N -2.421 4.852  26.972 ? ? ? C4B  HEG 21 
HEG CMB  CMB   C  0 1 N N N -4.385 1.886  28.207 ? ? ? CMB  HEG 22 
HEG CAB  CAB   C  0 1 N N N -2.790 4.501  29.548 ? ? ? CAB  HEG 23 
HEG CBB  CBB   C  0 1 N N N -3.793 4.679  30.353 ? ? ? CBB  HEG 24 
HEG NC   "N C" N  1 1 Y N N -1.073 6.390  24.810 ? ? ? NC   HEG 25 
HEG C1C  C1C   C  0 1 Y N N -1.182 6.786  26.114 ? ? ? C1C  HEG 26 
HEG C2C  C2C   C  0 1 N N N -0.554 8.097  26.311 ? ? ? C2C  HEG 27 
HEG C3C  C3C   C  0 1 N N N -0.142 8.508  25.104 ? ? ? C3C  HEG 28 
HEG C4C  C4C   C  0 1 Y N N -0.496 7.456  24.159 ? ? ? C4C  HEG 29 
HEG CMC  CMC   C  0 1 N N N -0.515 8.866  27.648 ? ? ? CMC  HEG 30 
HEG CAC  CAC   C  0 1 N N N 0.563  9.835  24.745 ? ? ? CAC  HEG 31 
HEG CBC  CBC   C  0 1 N N N 0.292  10.978 25.448 ? ? ? CBC  HEG 32 
HEG ND   "N D" N  0 1 Y N N -1.537 5.493  22.145 ? ? ? ND   HEG 33 
HEG C1D  C1D   C  0 1 Y N N -0.780 6.596  21.880 ? ? ? C1D  HEG 34 
HEG C2D  C2D   C  0 1 Y N N -0.678 6.792  20.439 ? ? ? C2D  HEG 35 
HEG C3D  C3D   C  0 1 Y N N -1.304 5.743  19.877 ? ? ? C3D  HEG 36 
HEG C4D  C4D   C  0 1 Y N N -1.843 4.913  20.911 ? ? ? C4D  HEG 37 
HEG CMD  CMD   C  0 1 N N N 0.076  7.965  19.779 ? ? ? CMD  HEG 38 
HEG CAD  CAD   C  0 1 N N N -1.501 5.533  18.359 ? ? ? CAD  HEG 39 
HEG CBD  CBD   C  0 1 N N N -2.673 6.412  17.808 ? ? ? CBD  HEG 40 
HEG CGD  CGD   C  0 1 N N N -2.684 6.299  16.294 ? ? ? CGD  HEG 41 
HEG O1D  O1D   O  0 1 N N N -2.521 7.340  15.608 ? ? ? O1D  HEG 42 
HEG O2D  O2D   O  0 1 N N N -2.700 5.146  15.815 ? ? ? O2D  HEG 43 
HEG HHA  HHA   H  0 1 N N N -2.702 3.388  19.721 ? ? ? HHA  HEG 44 
HEG HHB  HHB   H  0 1 N N N -4.437 1.304  25.516 ? ? ? HHB  HEG 45 
HEG HHC  HHC   H  0 1 N N N -1.481 6.370  28.185 ? ? ? HHC  HEG 46 
HEG HHD  HHD   H  0 1 N N N 0.461  8.269  22.416 ? ? ? HHD  HEG 47 
HEG HMA1 1HMA  H  0 0 N N N -5.911 0.131  24.214 ? ? ? HMA1 HEG 48 
HEG HMA2 2HMA  H  0 0 N N N -6.532 0.781  22.696 ? ? ? HMA2 HEG 49 
HEG HMA3 3HMA  H  0 0 N N N -5.263 -0.441 22.676 ? ? ? HMA3 HEG 50 
HEG HAA1 1HAA  H  0 0 N N N -5.659 1.001  20.239 ? ? ? HAA1 HEG 51 
HEG HAA2 2HAA  H  0 0 N N N -4.975 2.388  19.561 ? ? ? HAA2 HEG 52 
HEG HBA1 1HBA  H  0 0 N N N -2.652 1.228  19.429 ? ? ? HBA1 HEG 53 
HEG HBA2 2HBA  H  0 0 N N N -3.290 -0.164 20.185 ? ? ? HBA2 HEG 54 
HEG H2A  H2A   H  0 1 N N N -3.433 -1.019 16.803 ? ? ? H2A  HEG 55 
HEG HMB1 1HMB  H  0 0 N N N -4.519 1.795  29.310 ? ? ? HMB1 HEG 56 
HEG HMB2 2HMB  H  0 0 N N N -5.405 1.901  27.757 ? ? ? HMB2 HEG 57 
HEG HMB3 3HMB  H  0 0 N N N -3.973 0.913  27.850 ? ? ? HMB3 HEG 58 
HEG HAB  HAB   H  0 1 N N N -1.851 4.704  30.091 ? ? ? HAB  HEG 59 
HEG HBB1 1HBB  H  0 0 N N N -4.731 4.475  29.809 ? ? ? HBB1 HEG 60 
HEG HBB2 2HBB  H  0 0 N N N -3.667 4.985  31.405 ? ? ? HBB2 HEG 61 
HEG HMC1 1HMC  H  0 0 N N N -0.037 9.862  27.797 ? ? ? HMC1 HEG 62 
HEG HMC2 2HMC  H  0 0 N N N -1.570 8.959  27.995 ? ? ? HMC2 HEG 63 
HEG HMC3 3HMC  H  0 0 N N N -0.065 8.177  28.401 ? ? ? HMC3 HEG 64 
HEG HAC  HAC   H  0 1 N N N 1.303  9.974  23.939 ? ? ? HAC  HEG 65 
HEG HBC1 1HBC  H  0 0 N N N -0.448 10.838 26.253 ? ? ? HBC1 HEG 66 
HEG HBC2 2HBC  H  0 0 N N N 0.795  11.925 25.191 ? ? ? HBC2 HEG 67 
HEG HMD1 1HMD  H  0 0 N N N 0.154  8.114  18.676 ? ? ? HMD1 HEG 68 
HEG HMD2 2HMD  H  0 0 N N N -0.341 8.905  20.208 ? ? ? HMD2 HEG 69 
HEG HMD3 3HMD  H  0 0 N N N 1.115  7.953  20.182 ? ? ? HMD3 HEG 70 
HEG HAD1 1HAD  H  0 0 N N N -0.555 5.712  17.795 ? ? ? HAD1 HEG 71 
HEG HAD2 2HAD  H  0 0 N N N -1.646 4.455  18.111 ? ? ? HAD2 HEG 72 
HEG HBD1 1HBD  H  0 0 N N N -3.656 6.151  18.264 ? ? ? HBD1 HEG 73 
HEG HBD2 2HBD  H  0 0 N N N -2.618 7.468  18.158 ? ? ? HBD2 HEG 74 
HEG H2D  H2D   H  0 1 N N N -2.706 5.075  14.867 ? ? ? H2D  HEG 75 
# 
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 
HEG MG  NA   SING N N 1  
HEG MG  NB   SING N N 2  
HEG MG  NC   SING N N 3  
HEG MG  ND   SING N N 4  
HEG CHA C1A  DOUB Y N 5  
HEG CHA C4D  SING Y N 6  
HEG CHA HHA  SING N N 7  
HEG CHB C4A  SING Y N 8  
HEG CHB C1B  DOUB Y N 9  
HEG CHB HHB  SING N N 10 
HEG CHC C4B  DOUB Y N 11 
HEG CHC C1C  SING Y N 12 
HEG CHC HHC  SING N N 13 
HEG CHD C4C  DOUB Y N 14 
HEG CHD C1D  SING Y N 15 
HEG CHD HHD  SING N N 16 
HEG NA  C1A  SING Y N 17 
HEG NA  C4A  DOUB Y N 18 
HEG C1A C2A  SING N N 19 
HEG C2A C3A  DOUB N N 20 
HEG C2A CAA  SING N N 21 
HEG C3A C4A  SING N N 22 
HEG C3A CMA  SING N N 23 
HEG CMA HMA1 SING N N 24 
HEG CMA HMA2 SING N N 25 
HEG CMA HMA3 SING N N 26 
HEG CAA CBA  SING N N 27 
HEG CAA HAA1 SING N N 28 
HEG CAA HAA2 SING N N 29 
HEG CBA CGA  SING N N 30 
HEG CBA HBA1 SING N N 31 
HEG CBA HBA2 SING N N 32 
HEG CGA O1A  DOUB N N 33 
HEG CGA O2A  SING N N 34 
HEG O2A H2A  SING N N 35 
HEG NB  C1B  SING Y N 36 
HEG NB  C4B  SING Y N 37 
HEG C1B C2B  SING Y N 38 
HEG C2B C3B  DOUB Y N 39 
HEG C2B CMB  SING N N 40 
HEG C3B C4B  SING Y N 41 
HEG C3B CAB  SING N N 42 
HEG CMB HMB1 SING N N 43 
HEG CMB HMB2 SING N N 44 
HEG CMB HMB3 SING N N 45 
HEG CAB CBB  DOUB N N 46 
HEG CAB HAB  SING N N 47 
HEG CBB HBB1 SING N N 48 
HEG CBB HBB2 SING N N 49 
HEG NC  C1C  DOUB Y N 50 
HEG NC  C4C  SING Y N 51 
HEG C1C C2C  SING N N 52 
HEG C2C C3C  DOUB N N 53 
HEG C2C CMC  SING N N 54 
HEG C3C C4C  SING N N 55 
HEG C3C CAC  SING N N 56 
HEG CMC HMC1 SING N N 57 
HEG CMC HMC2 SING N N 58 
HEG CMC HMC3 SING N N 59 
HEG CAC CBC  DOUB N N 60 
HEG CAC HAC  SING N N 61 
HEG CBC HBC1 SING N N 62 
HEG CBC HBC2 SING N N 63 
HEG ND  C1D  SING Y N 64 
HEG ND  C4D  SING Y N 65 
HEG C1D C2D  DOUB Y N 66 
HEG C2D C3D  SING Y N 67 
HEG C2D CMD  SING N N 68 
HEG C3D C4D  DOUB Y N 69 
HEG C3D CAD  SING N N 70 
HEG CMD HMD1 SING N N 71 
HEG CMD HMD2 SING N N 72 
HEG CMD HMD3 SING N N 73 
HEG CAD CBD  SING N N 74 
HEG CAD HAD1 SING N N 75 
HEG CAD HAD2 SING N N 76 
HEG CBD CGD  SING N N 77 
HEG CBD HBD1 SING N N 78 
HEG CBD HBD2 SING N N 79 
HEG CGD O1D  DOUB N N 80 
HEG CGD O2D  SING N N 81 
HEG O2D H2D  SING N N 82 
# 
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 
HEG InChI            InChI                1.02b 
;InChI=1/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Mg/h39,41H;/q-2;m/rC34H32MgN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/q+2/f/h40,42H
;
HEG InChIKey         InChI                1.02b WRTULUUAJAPTAR-INNBLLPHDA 
HEG SMILES_CANONICAL CACTVS               3.341 Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Mg]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8N6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O 
HEG SMILES           CACTVS               3.341 Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Mg]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8N6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O 
HEG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg@]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C 
HEG SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C 
# 
