data_6HE
# 
_chem_comp.id                                    6HE 
_chem_comp.name                                  6-METHY-6-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                     6HE 
_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 
6HE FE    FE    FE 0 0 N N N 20.280 53.495 -2.852 ? ? ? FE    6HE 1  
6HE CHA   CHA   C  0 1 N N N 20.129 50.271 -4.014 ? ? ? CHA   6HE 2  
6HE CHB   CHB   C  0 1 N N N 18.131 52.671 -0.347 ? ? ? CHB   6HE 3  
6HE CHC   CHC   C  0 1 N N N 20.287 56.717 -1.768 ? ? ? CHC   6HE 4  
6HE CHD   CHD   C  0 1 N N N 22.205 54.348 -5.489 ? ? ? CHD   6HE 5  
6HE "N A" "N A" N  0 1 N N N 19.304 51.839 -2.326 ? ? ? "N A" 6HE 6  
6HE C1A   C1A   C  0 1 N N N 19.378 50.600 -2.870 ? ? ? C1A   6HE 7  
6HE C2A   C2A   C  0 1 N N N 18.625 49.624 -2.097 ? ? ? C2A   6HE 8  
6HE C3A   C3A   C  0 1 N N N 18.042 50.323 -1.081 ? ? ? C3A   6HE 9  
6HE C4A   C4A   C  0 1 N N N 18.454 51.659 -1.178 ? ? ? C4A   6HE 10 
6HE CMA   CMA   C  0 1 N N N 17.144 49.785 0.034  ? ? ? CMA   6HE 11 
6HE CAA   CAA   C  0 1 N N N 18.540 48.125 -2.382 ? ? ? CAA   6HE 12 
6HE CBA   CBA   C  0 1 N N N 19.395 47.314 -1.373 ? ? ? CBA   6HE 13 
6HE CGA   CGA   C  0 1 N N N 20.825 47.748 -1.418 ? ? ? CGA   6HE 14 
6HE O1A   O1A   O  0 1 N N N 21.277 48.358 -0.362 ? ? ? O1A   6HE 15 
6HE O2A   O2A   O  0 1 N N N 21.540 47.580 -2.404 ? ? ? O2A   6HE 16 
6HE "N B" "N B" N  0 1 N N N 19.414 54.509 -1.353 ? ? ? "N B" 6HE 17 
6HE C1B   C1B   C  0 1 N N N 18.590 53.981 -0.383 ? ? ? C1B   6HE 18 
6HE C2B   C2B   C  0 1 N N N 18.215 55.042 0.569  ? ? ? C2B   6HE 19 
6HE C3B   C3B   C  0 1 N N N 18.806 56.158 0.173  ? ? ? C3B   6HE 20 
6HE C4B   C4B   C  0 1 N N N 19.584 55.825 -1.077 ? ? ? C4B   6HE 21 
6HE CMB   CMB   C  0 1 N N N 17.361 54.771 1.805  ? ? ? CMB   6HE 22 
6HE CAB   CAB   C  0 1 N N N 18.724 57.502 0.731  ? ? ? CAB   6HE 23 
6HE CBB   CBB   C  0 1 N N N 17.644 58.013 1.256  ? ? ? CBB   6HE 24 
6HE "N C" "N C" N  0 1 N N N 21.158 55.211 -3.474 ? ? ? "N C" 6HE 25 
6HE C1C   C1C   C  0 1 N N N 21.002 56.459 -2.953 ? ? ? C1C   6HE 26 
6HE C2C   C2C   C  0 1 N N N 21.608 57.461 -3.802 ? ? ? C2C   6HE 27 
6HE C3C   C3C   C  0 1 N N N 22.106 56.747 -4.895 ? ? ? C3C   6HE 28 
6HE C4C   C4C   C  0 1 N N N 21.855 55.355 -4.662 ? ? ? C4C   6HE 29 
6HE CMC   CMC   C  0 1 N N N 21.616 58.937 -3.549 ? ? ? CMC   6HE 30 
6HE CAC   CAC   C  0 1 N N N 22.783 57.273 -6.119 ? ? ? CAC   6HE 31 
6HE CBC   CBC   C  0 1 N N N 23.087 58.569 -6.377 ? ? ? CBC   6HE 32 
6HE "N D" "N D" N  0 1 N N N 21.075 52.528 -4.404 ? ? ? "N D" 6HE 33 
6HE C1D   C1D   C  0 1 N N N 21.881 53.022 -5.387 ? ? ? C1D   6HE 34 
6HE C2D   C2D   C  0 1 N N N 22.189 52.030 -6.346 ? ? ? C2D   6HE 35 
6HE C3D   C3D   C  0 1 N N N 21.533 50.848 -5.969 ? ? ? C3D   6HE 36 
6HE C4D   C4D   C  0 1 N N N 20.878 51.155 -4.742 ? ? ? C4D   6HE 37 
6HE CMD   CMD   C  0 1 N N N 23.035 52.286 -7.577 ? ? ? CMD   6HE 38 
6HE CAD   CAD   C  0 1 N N N 21.483 49.562 -6.673 ? ? ? CAD   6HE 39 
6HE HHA   HHA   H  0 1 N N N 20.113 49.242 -4.342 ? ? ? HHA   6HE 40 
6HE HHB   HHB   H  0 1 N N N 17.431 52.434 0.441  ? ? ? HHB   6HE 41 
6HE HHC   HHC   H  0 1 N N N 20.312 57.727 -1.387 ? ? ? HHC   6HE 42 
6HE HHD   HHD   H  0 1 N N N 22.816 54.622 -6.336 ? ? ? HHD   6HE 43 
6HE HMA1  1HMA  H  0 0 N N N 17.736 49.656 0.952  ? ? ? HMA1  6HE 44 
6HE HMA2  2HMA  H  0 0 N N N 16.327 50.497 0.222  ? ? ? HMA2  6HE 45 
6HE HMA3  3HMA  H  0 0 N N N 16.723 48.815 -0.270 ? ? ? HMA3  6HE 46 
6HE HAA1  1HAA  H  0 0 N N N 17.491 47.805 -2.298 ? ? ? HAA1  6HE 47 
6HE HAA2  2HAA  H  0 0 N N N 18.925 47.939 -3.395 ? ? ? HAA2  6HE 48 
6HE HBA1  1HBA  H  0 0 N N N 19.003 47.477 -0.358 ? ? ? HBA1  6HE 49 
6HE HBA2  2HBA  H  0 0 N N N 19.341 46.249 -1.641 ? ? ? HBA2  6HE 50 
6HE HO1A  HO1A  H  0 0 N N N 22.180 48.615 -0.507 ? ? ? HO1A  6HE 51 
6HE HMB1  1HMB  H  0 0 N N N 18.009 54.706 2.692  ? ? ? HMB1  6HE 52 
6HE HMB2  2HMB  H  0 0 N N N 16.639 55.590 1.938  ? ? ? HMB2  6HE 53 
6HE HMB3  3HMB  H  0 0 N N N 16.820 53.822 1.676  ? ? ? HMB3  6HE 54 
6HE HAB   HAB   H  0 1 N N N 19.614 58.114 0.709  ? ? ? HAB   6HE 55 
6HE HBB1  1HBB  H  0 0 N N N 17.837 59.019 1.598  ? ? ? HBB1  6HE 56 
6HE HBB2  2HBB  H  0 0 N N N 16.695 57.504 1.337  ? ? ? HBB2  6HE 57 
6HE HMC1  1HMC  H  0 0 N N N 21.618 59.124 -2.465 ? ? ? HMC1  6HE 58 
6HE HMC2  2HMC  H  0 0 N N N 22.516 59.381 -3.999 ? ? ? HMC2  6HE 59 
6HE HMC3  3HMC  H  0 0 N N N 20.720 59.390 -3.997 ? ? ? HMC3  6HE 60 
6HE HAC   HAC   H  0 1 N N N 23.057 56.549 -6.872 ? ? ? HAC   6HE 61 
6HE HBC1  1HBC  H  0 0 N N N 23.573 58.641 -7.339 ? ? ? HBC1  6HE 62 
6HE HBC2  2HBC  H  0 0 N N N 22.876 59.401 -5.722 ? ? ? HBC2  6HE 63 
6HE HMD1  1HMD  H  0 0 N N N 22.385 52.348 -8.463 ? ? ? HMD1  6HE 64 
6HE HMD2  2HMD  H  0 0 N N N 23.581 53.233 -7.456 ? ? ? HMD2  6HE 65 
6HE HMD3  3HMD  H  0 0 N N N 23.753 51.462 -7.706 ? ? ? HMD3  6HE 66 
6HE HAD1  1HAD  H  0 0 N N N 21.470 49.738 -7.759 ? ? ? HAD1  6HE 67 
6HE HAD2  2HAD  H  0 0 N N N 22.368 48.965 -6.409 ? ? ? HAD2  6HE 68 
6HE HAD3  3HAD  H  0 0 N N N 20.573 49.019 -6.379 ? ? ? HAD3  6HE 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 
6HE FE    "N D" SING N N 1  
6HE FE    "N C" SING N N 2  
6HE FE    "N A" SING N N 3  
6HE FE    "N B" SING N N 4  
6HE CHA   C4D   DOUB N N 5  
6HE CHA   C1A   SING N N 6  
6HE CHA   HHA   SING N N 7  
6HE CHB   C4A   SING N N 8  
6HE CHB   C1B   DOUB N N 9  
6HE CHB   HHB   SING N N 10 
6HE CHC   C1C   SING N N 11 
6HE CHC   C4B   DOUB N N 12 
6HE CHC   HHC   SING N N 13 
6HE CHD   C1D   DOUB N N 14 
6HE CHD   C4C   SING N N 15 
6HE CHD   HHD   SING N N 16 
6HE "N A" C1A   SING N N 17 
6HE "N A" C4A   SING N N 18 
6HE C1A   C2A   DOUB N N 19 
6HE C2A   CAA   SING N N 20 
6HE C2A   C3A   SING N N 21 
6HE C3A   C4A   DOUB N N 22 
6HE C3A   CMA   SING N N 23 
6HE CMA   HMA1  SING N N 24 
6HE CMA   HMA2  SING N N 25 
6HE CMA   HMA3  SING N N 26 
6HE CAA   CBA   SING N N 27 
6HE CAA   HAA1  SING N N 28 
6HE CAA   HAA2  SING N N 29 
6HE CBA   CGA   SING N N 30 
6HE CBA   HBA1  SING N N 31 
6HE CBA   HBA2  SING N N 32 
6HE CGA   O2A   DOUB N N 33 
6HE CGA   O1A   SING N N 34 
6HE O1A   HO1A  SING N N 35 
6HE "N B" C4B   SING N N 36 
6HE "N B" C1B   SING N N 37 
6HE C1B   C2B   SING N N 38 
6HE C2B   C3B   DOUB N N 39 
6HE C2B   CMB   SING N N 40 
6HE C3B   C4B   SING N N 41 
6HE C3B   CAB   SING N N 42 
6HE CMB   HMB1  SING N N 43 
6HE CMB   HMB2  SING N N 44 
6HE CMB   HMB3  SING N N 45 
6HE CAB   CBB   DOUB N N 46 
6HE CAB   HAB   SING N N 47 
6HE CBB   HBB1  SING N N 48 
6HE CBB   HBB2  SING N N 49 
6HE "N C" C4C   SING N N 50 
6HE "N C" C1C   SING N N 51 
6HE C1C   C2C   DOUB N N 52 
6HE C2C   C3C   SING N N 53 
6HE C2C   CMC   SING N N 54 
6HE C3C   CAC   SING N N 55 
6HE C3C   C4C   DOUB N N 56 
6HE CMC   HMC1  SING N N 57 
6HE CMC   HMC2  SING N N 58 
6HE CMC   HMC3  SING N N 59 
6HE CAC   CBC   DOUB N N 60 
6HE CAC   HAC   SING N N 61 
6HE CBC   HBC1  SING N N 62 
6HE CBC   HBC2  SING N N 63 
6HE "N D" C1D   SING N N 64 
6HE "N D" C4D   SING N N 65 
6HE C1D   C2D   SING N N 66 
6HE C2D   CMD   SING N N 67 
6HE C2D   C3D   DOUB N N 68 
6HE C3D   CAD   SING N N 69 
6HE C3D   C4D   SING N N 70 
6HE CMD   HMD1  SING N N 71 
6HE CMD   HMD2  SING N N 72 
6HE CMD   HMD3  SING N N 73 
6HE CAD   HAD1  SING N N 74 
6HE CAD   HAD2  SING N N 75 
6HE CAD   HAD3  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 
6HE SMILES           ACDLabs              10.04 O=C(O)CCc3c(c4C=C8C(=C(C7=Cc1c(c(c2n1[Fe]5(N6C(=C2)C(=C(C6=Cc3n45)C)C)N78)\C=C)C)\C=C)C)C 
6HE InChI            InChI                1.02b 
;InChI=1/C32H30N4O2.Fe/c1-8-21-18(5)26-12-27-20(7)23(10-11-32(37)38)31(36-27)14-25-17(4)16(3)24(33-25)13-29-22(9-2)19(6)28(35-29)15-30(21)34-26;/h8-9,12-15H,1-2,10-11H2,3-7H3,(H,37,38);/q-4;+4/b24-13-,25-14-,26-12-,27-12-,28-15-,29-13-,30-15-,31-14-;/f/h37H;/rC32H30FeN4O2/c1-8-21-18(5)26-12-27-20(7)23(10-11-32(38)39)31-14-25-17(4)16(3)24-13-29-22(9-2)19(6)28-15-30(21)35(26)33(34(24)25,36(28)29)37(27)31/h8-9,12-15H,1-2,10-11H2,3-7H3,(H,38,39)/f/h38H
;
6HE InChIKey         InChI                1.02b SRARRCZCGQSASC-AECSHYDWDC 
6HE SMILES_CANONICAL CACTVS               3.341 CC1=C(C)C2=Cc3n4c(C=C5N6C(=Cc7n8c(C=C1N2[Fe@]468)c(CCC(O)=O)c7C)C(=C5C=C)C)c(C)c3C=C 
6HE SMILES           CACTVS               3.341 CC1=C(C)C2=Cc3n4c(C=C5N6C(=Cc7n8c(C=C1N2[Fe]468)c(CCC(O)=O)c7C)C(=C5C=C)C)c(C)c3C=C 
6HE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=Cc6c(c(c7n6[Fe@@]3(N45)N8C(=C2)C(=C(C8=C7)C=C)C)C)C=C)C)C 
6HE SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N45)N8C(=C2)C(=C(C8=C7)C=C)C)C)C=C)C)C 
# 
_pdbx_chem_comp_identifier.comp_id           6HE 
_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-(8,13-diethenyl-3,7,12,17,18-pentamethyl-22,24-dihydroporphyrin-2-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)propanoato(4-)]iron 
# 
