data_7HE
# 
_chem_comp.id                                    7HE 
_chem_comp.name                                  7-METHYL-7-DEPROPIONATEHEMIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H30 Fe N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        558.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7HE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
7HE FE    FE    FE 0 0 N N N 12.343 -6.852  12.966 ? ? ? FE    7HE 1  
7HE CHA   CHA   C  0 1 N N N 10.959 -9.900  12.391 ? ? ? CHA   7HE 2  
7HE CHB   CHB   C  0 1 N N N 11.119 -6.864  16.223 ? ? ? CHB   7HE 3  
7HE CHC   CHC   C  0 1 N N N 13.408 -3.664  13.373 ? ? ? CHC   7HE 4  
7HE CHD   CHD   C  0 1 N N N 13.296 -6.739  9.800  ? ? ? CHD   7HE 5  
7HE "N A" "N A" N  0 1 N N N 11.268 -8.163  14.085 ? ? ? "N A" 7HE 6  
7HE C1A   C1A   C  0 1 N N N 10.945 -9.396  13.673 ? ? ? C1A   7HE 7  
7HE C2A   C2A   C  0 1 N N N 10.189 -9.926  14.841 ? ? ? C2A   7HE 8  
7HE C3A   C3A   C  0 1 N N N 10.143 -9.141  15.875 ? ? ? C3A   7HE 9  
7HE C4A   C4A   C  0 1 N N N 10.884 -8.022  15.440 ? ? ? C4A   7HE 10 
7HE CMA   CMA   C  0 1 N N N 9.587  -9.357  17.311 ? ? ? CMA   7HE 11 
7HE CAA   CAA   C  0 1 N N N 9.550  -11.418 14.799 ? ? ? CAA   7HE 12 
7HE "N B" "N B" N  0 1 N N N 12.391 -5.474  14.472 ? ? ? "N B" 7HE 13 
7HE C1B   C1B   C  0 1 N N N 11.898 -5.702  15.772 ? ? ? C1B   7HE 14 
7HE C2B   C2B   C  0 1 N N N 12.118 -4.619  16.610 ? ? ? C2B   7HE 15 
7HE C3B   C3B   C  0 1 N N N 12.792 -3.643  15.815 ? ? ? C3B   7HE 16 
7HE C4B   C4B   C  0 1 N N N 12.902 -4.257  14.536 ? ? ? C4B   7HE 17 
7HE CMB   CMB   C  0 1 N N N 11.761 -4.487  18.082 ? ? ? CMB   7HE 18 
7HE CAB   CAB   C  0 1 N N N 13.214 -2.261  16.203 ? ? ? CAB   7HE 19 
7HE CBB   CBB   C  0 1 N N N 12.522 -1.407  16.956 ? ? ? CBB   7HE 20 
7HE "N C" "N C" N  0 1 N N N 13.354 -5.490  11.771 ? ? ? "N C" 7HE 21 
7HE C1C   C1C   C  0 1 N N N 13.635 -4.183  12.121 ? ? ? C1C   7HE 22 
7HE C2C   C2C   C  0 1 N N N 14.104 -3.457  10.995 ? ? ? C2C   7HE 23 
7HE C3C   C3C   C  0 1 N N N 14.074 -4.335  9.952  ? ? ? C3C   7HE 24 
7HE C4C   C4C   C  0 1 N N N 13.490 -5.552  10.463 ? ? ? C4C   7HE 25 
7HE CMC   CMC   C  0 1 N N N 14.476 -1.989  11.030 ? ? ? CMC   7HE 26 
7HE CAC   CAC   C  0 1 N N N 14.258 -4.070  8.504  ? ? ? CAC   7HE 27 
7HE CBC   CBC   C  0 1 N N N 14.746 -3.013  7.960  ? ? ? CBC   7HE 28 
7HE "N D" "N D" N  0 1 N N N 12.211 -8.021  11.422 ? ? ? "N D" 7HE 29 
7HE C1D   C1D   C  0 1 N N N 12.781 -7.897  10.156 ? ? ? C1D   7HE 30 
7HE C2D   C2D   C  0 1 N N N 12.347 -9.036  9.245  ? ? ? C2D   7HE 31 
7HE C3D   C3D   C  0 1 N N N 11.716 -9.900  10.013 ? ? ? C3D   7HE 32 
7HE C4D   C4D   C  0 1 N N N 11.615 -9.247  11.327 ? ? ? C4D   7HE 33 
7HE CMD   CMD   C  0 1 N N N 12.778 -9.163  7.817  ? ? ? CMD   7HE 34 
7HE CAD   CAD   C  0 1 N N N 10.999 -11.187 9.640  ? ? ? CAD   7HE 35 
7HE CBD   CBD   C  0 1 N N N 9.628  -10.824 9.061  ? ? ? CBD   7HE 36 
7HE CGD   CGD   C  0 1 N N N 8.911  -12.050 8.560  ? ? ? CGD   7HE 37 
7HE O1D   O1D   O  0 1 N N N 9.089  -12.404 7.405  ? ? ? O1D   7HE 38 
7HE O2D   O2D   O  0 1 N N N 7.933  -12.590 9.308  ? ? ? O2D   7HE 39 
7HE HHA   HHA   H  0 1 N N N 10.448 -10.831 12.193 ? ? ? HHA   7HE 40 
7HE HHB   HHB   H  0 1 N N N 10.698 -6.833  17.217 ? ? ? HHB   7HE 41 
7HE HHC   HHC   H  0 1 N N N 13.664 -2.620  13.478 ? ? ? HHC   7HE 42 
7HE HHD   HHD   H  0 1 N N N 13.636 -6.718  8.775  ? ? ? HHD   7HE 43 
7HE HMA1  1HMA  H  0 0 N N N 10.423 -9.408  18.024 ? ? ? HMA1  7HE 44 
7HE HMA2  2HMA  H  0 0 N N N 8.927  -8.518  17.579 ? ? ? HMA2  7HE 45 
7HE HMA3  3HMA  H  0 0 N N N 9.018  -10.298 17.346 ? ? ? HMA3  7HE 46 
7HE HAA1  1HAA  H  0 0 N N N 9.405  -11.726 13.753 ? ? ? HAA1  7HE 47 
7HE HAA2  2HAA  H  0 0 N N N 10.231 -12.123 15.298 ? ? ? HAA2  7HE 48 
7HE HAA3  3HAA  H  0 0 N N N 8.580  -11.416 15.318 ? ? ? HAA3  7HE 49 
7HE HMB1  1HMB  H  0 0 N N N 12.682 -4.455  18.682 ? ? ? HMB1  7HE 50 
7HE HMB2  2HMB  H  0 0 N N N 11.189 -3.560  18.239 ? ? ? HMB2  7HE 51 
7HE HMB3  3HMB  H  0 0 N N N 11.153 -5.350  18.390 ? ? ? HMB3  7HE 52 
7HE HAB   HAB   H  0 1 N N N 14.172 -1.923  15.837 ? ? ? HAB   7HE 53 
7HE HBB1  1HBB  H  0 0 N N N 13.076 -0.487  17.067 ? ? ? HBB1  7HE 54 
7HE HBB2  2HBB  H  0 0 N N N 11.553 -1.605  17.390 ? ? ? HBB2  7HE 55 
7HE HMC1  1HMC  H  0 0 N N N 14.566 -1.658  12.075 ? ? ? HMC1  7HE 56 
7HE HMC2  2HMC  H  0 0 N N N 15.437 -1.842  10.515 ? ? ? HMC2  7HE 57 
7HE HMC3  3HMC  H  0 0 N N N 13.695 -1.401  10.525 ? ? ? HMC3  7HE 58 
7HE HAC   HAC   H  0 1 N N N 13.946 -4.855  7.830  ? ? ? HAC   7HE 59 
7HE HBC1  1HBC  H  0 0 N N N 14.757 -3.104  6.884  ? ? ? HBC1  7HE 60 
7HE HBC2  2HBC  H  0 0 N N N 15.098 -2.150  8.505  ? ? ? HBC2  7HE 61 
7HE HMD1  1HMD  H  0 0 N N N 11.891 -9.194  7.167  ? ? ? HMD1  7HE 62 
7HE HMD2  2HMD  H  0 0 N N N 13.402 -8.299  7.544  ? ? ? HMD2  7HE 63 
7HE HMD3  3HMD  H  0 0 N N N 13.358 -10.089 7.690  ? ? ? HMD3  7HE 64 
7HE HAD1  1HAD  H  0 0 N N N 11.587 -11.739 8.891  ? ? ? HAD1  7HE 65 
7HE HAD2  2HAD  H  0 0 N N N 10.878 -11.824 10.529 ? ? ? HAD2  7HE 66 
7HE HBD1  1HBD  H  0 0 N N N 9.021  -10.352 9.848  ? ? ? HBD1  7HE 67 
7HE HBD2  2HBD  H  0 0 N N N 9.775  -10.134 8.217  ? ? ? HBD2  7HE 68 
7HE HO2D  HO2D  H  0 0 N N N 7.462  -13.237 8.796  ? ? ? HO2D  7HE 69 
# 
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 
7HE FE    "N D" SING N N 1  
7HE FE    "N C" SING N N 2  
7HE FE    "N A" SING N N 3  
7HE FE    "N B" SING N N 4  
7HE CHA   C4D   DOUB N N 5  
7HE CHA   C1A   SING N N 6  
7HE CHA   HHA   SING N N 7  
7HE CHB   C4A   SING N N 8  
7HE CHB   C1B   DOUB N N 9  
7HE CHB   HHB   SING N N 10 
7HE CHC   C1C   SING N N 11 
7HE CHC   C4B   DOUB N N 12 
7HE CHC   HHC   SING N N 13 
7HE CHD   C1D   DOUB N N 14 
7HE CHD   C4C   SING N N 15 
7HE CHD   HHD   SING N N 16 
7HE "N A" C1A   SING N N 17 
7HE "N A" C4A   SING N N 18 
7HE C1A   C2A   DOUB N N 19 
7HE C2A   CAA   SING N N 20 
7HE C2A   C3A   SING N N 21 
7HE C3A   C4A   DOUB N N 22 
7HE C3A   CMA   SING N N 23 
7HE CMA   HMA1  SING N N 24 
7HE CMA   HMA2  SING N N 25 
7HE CMA   HMA3  SING N N 26 
7HE CAA   HAA1  SING N N 27 
7HE CAA   HAA2  SING N N 28 
7HE CAA   HAA3  SING N N 29 
7HE "N B" C4B   SING N N 30 
7HE "N B" C1B   SING N N 31 
7HE C1B   C2B   SING N N 32 
7HE C2B   C3B   DOUB N N 33 
7HE C2B   CMB   SING N N 34 
7HE C3B   C4B   SING N N 35 
7HE C3B   CAB   SING N N 36 
7HE CMB   HMB1  SING N N 37 
7HE CMB   HMB2  SING N N 38 
7HE CMB   HMB3  SING N N 39 
7HE CAB   CBB   DOUB N N 40 
7HE CAB   HAB   SING N N 41 
7HE CBB   HBB1  SING N N 42 
7HE CBB   HBB2  SING N N 43 
7HE "N C" C4C   SING N N 44 
7HE "N C" C1C   SING N N 45 
7HE C1C   C2C   DOUB N N 46 
7HE C2C   C3C   SING N N 47 
7HE C2C   CMC   SING N N 48 
7HE C3C   CAC   SING N N 49 
7HE C3C   C4C   DOUB N N 50 
7HE CMC   HMC1  SING N N 51 
7HE CMC   HMC2  SING N N 52 
7HE CMC   HMC3  SING N N 53 
7HE CAC   CBC   DOUB N N 54 
7HE CAC   HAC   SING N N 55 
7HE CBC   HBC1  SING N N 56 
7HE CBC   HBC2  SING N N 57 
7HE "N D" C1D   SING N N 58 
7HE "N D" C4D   SING N N 59 
7HE C1D   C2D   SING N N 60 
7HE C2D   CMD   SING N N 61 
7HE C2D   C3D   DOUB N N 62 
7HE C3D   CAD   SING N N 63 
7HE C3D   C4D   SING N N 64 
7HE CMD   HMD1  SING N N 65 
7HE CMD   HMD2  SING N N 66 
7HE CMD   HMD3  SING N N 67 
7HE CAD   CBD   SING N N 68 
7HE CAD   HAD1  SING N N 69 
7HE CAD   HAD2  SING N N 70 
7HE CBD   CGD   SING N N 71 
7HE CBD   HBD1  SING N N 72 
7HE CBD   HBD2  SING N N 73 
7HE CGD   O1D   DOUB N N 74 
7HE CGD   O2D   SING N N 75 
7HE O2D   HO2D  SING N N 76 
# 
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 
7HE SMILES           ACDLabs              10.04 O=C(O)CCC4=C(C2=Cc8c(\C=C)c(c7C=C6C(\C=C)=C(C5=Cc1c(c(c3n1[Fe](N2C4=C3)(N56)n78)C)C)C)C)C 
7HE InChI            InChI                1.02b 
;InChI=1/C32H30N4O2.Fe/c1-8-21-18(5)26-12-24-16(3)17(4)25(33-24)13-31-23(10-11-32(37)38)20(7)28(36-31)15-30-22(9-2)19(6)27(35-30)14-29(21)34-26;/h8-9,12-15H,1-2,10-11H2,3-7H3,(H,37,38);/q-4;+4/b24-12-,25-13-,26-12-,27-14-,28-15-,29-14-,30-15-,31-13-;/f/h37H;/rC32H30FeN4O2/c1-8-21-18(5)26-12-24-16(3)17(4)25-13-31-23(10-11-32(38)39)20(7)28-15-30-22(9-2)19(6)27-14-29(21)35(26)33(34(24)25,36(27)30)37(28)31/h8-9,12-15H,1-2,10-11H2,3-7H3,(H,38,39)/f/h38H
;
7HE InChIKey         InChI                1.02b NDBAFPNZLVVOKH-ZPTNOKBTDZ 
7HE SMILES_CANONICAL CACTVS               3.341 Cc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O)C 
7HE SMILES           CACTVS               3.341 Cc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O)C 
7HE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Fe@]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=C)C)C=C)C)C 
7HE SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=C)C)C=C)C)C 
# 
_pdbx_chem_comp_identifier.comp_id           7HE 
_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-(7,12-diethenyl-3,8,13,17,18-pentamethyl-22,24-dihydroporphyrin-2-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)propanoato(4-)]iron 
# 
