data_DDH
# 
_chem_comp.id                                    DDH 
_chem_comp.name                                  [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H32 Fe N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DIACETYLDEUTEROHEME 
_chem_comp.pdbx_formal_charge                    0 
_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                        648.486 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DDH 
_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        1B86 
_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 
DDH FE   FE    FE 0 0 N N N -5.689 57.028 20.961 ? ? ? FE   DDH 1  
DDH NA   "N A" N  0 1 Y N N -6.305 56.304 22.540 ? ? ? NA   DDH 2  
DDH NB   "N B" N  0 1 Y N N -6.711 58.678 21.586 ? ? ? NB   DDH 3  
DDH NC   "N C" N  0 1 Y N N -4.994 57.967 19.390 ? ? ? NC   DDH 4  
DDH ND   "N D" N  0 1 Y N N -4.467 55.428 20.527 ? ? ? ND   DDH 5  
DDH C1A  C1A   C  0 1 Y N N -5.993 54.975 22.896 ? ? ? C1A  DDH 6  
DDH CHA  CHA   C  0 1 Y N N -5.423 53.935 22.193 ? ? ? CHA  DDH 7  
DDH C4D  C4D   C  0 1 Y N N -4.704 54.176 21.042 ? ? ? C4D  DDH 8  
DDH C1B  C1B   C  0 1 Y N N -7.463 58.876 22.704 ? ? ? C1B  DDH 9  
DDH CHB  CHB   C  0 1 Y N N -7.573 58.056 23.804 ? ? ? CHB  DDH 10 
DDH C4A  C4A   C  0 1 Y N N -7.164 56.764 23.542 ? ? ? C4A  DDH 11 
DDH C1C  C1C   C  0 1 Y N N -5.196 59.322 19.101 ? ? ? C1C  DDH 12 
DDH CHC  CHC   C  0 1 Y N N -6.062 60.175 19.741 ? ? ? CHC  DDH 13 
DDH C4B  C4B   C  0 1 Y N N -6.833 59.824 20.817 ? ? ? C4B  DDH 14 
DDH C1D  C1D   C  0 1 Y N N -3.873 55.251 19.298 ? ? ? C1D  DDH 15 
DDH CHD  CHD   C  0 1 Y N N -3.508 56.253 18.425 ? ? ? CHD  DDH 16 
DDH C4C  C4C   C  0 1 Y N N -4.056 57.531 18.465 ? ? ? C4C  DDH 17 
DDH C2A  C2A   C  0 1 Y N N -6.544 54.706 24.199 ? ? ? C2A  DDH 18 
DDH CAA  CAA   C  0 1 N N N -6.536 53.279 24.789 ? ? ? CAA  DDH 19 
DDH C3A  C3A   C  0 1 Y N N -7.250 55.780 24.581 ? ? ? C3A  DDH 20 
DDH CMA  CMA   C  0 1 N N N -8.195 55.885 25.796 ? ? ? CMA  DDH 21 
DDH CBA  CBA   C  0 1 N N N -5.466 53.073 25.876 ? ? ? CBA  DDH 22 
DDH CGA  CGA   C  0 1 N N N -5.415 51.705 26.542 ? ? ? CGA  DDH 23 
DDH O1A  O1A   O  0 1 N N N -6.221 51.437 27.463 ? ? ? O1A  DDH 24 
DDH O2A  O2A   O  0 1 N N N -4.484 50.928 26.222 ? ? ? O2A  DDH 25 
DDH C2B  C2B   C  0 1 N N N -7.985 60.229 22.703 ? ? ? C2B  DDH 26 
DDH CMB  CMB   C  0 1 N N N -8.778 60.839 23.858 ? ? ? CMB  DDH 27 
DDH C3B  C3B   C  0 1 N N N -7.529 60.834 21.605 ? ? ? C3B  DDH 28 
DDH CAB  CAB   C  0 1 N N N -7.946 62.196 21.039 ? ? ? CAB  DDH 29 
DDH OCB  OCB   O  0 1 N N N -7.106 62.904 20.481 ? ? ? OCB  DDH 30 
DDH CBB  CBB   C  0 1 N N N -9.093 62.749 21.473 ? ? ? CBB  DDH 31 
DDH C2C  C2C   C  0 1 Y N N -4.420 59.687 17.935 ? ? ? C2C  DDH 32 
DDH CMC  CMC   C  0 1 N N N -4.371 61.045 17.199 ? ? ? CMC  DDH 33 
DDH C3C  C3C   C  0 1 Y N N -3.654 58.660 17.636 ? ? ? C3C  DDH 34 
DDH CAC  CAC   C  0 1 N N N -2.567 58.576 16.561 ? ? ? CAC  DDH 35 
DDH OCC  OCC   O  0 1 N N N -1.645 57.835 16.831 ? ? ? OCC  DDH 36 
DDH CBC  CBC   C  0 1 N N N -2.477 59.424 15.523 ? ? ? CBC  DDH 37 
DDH C2D  C2D   C  0 1 N N N -3.482 53.843 19.171 ? ? ? C2D  DDH 38 
DDH CMD  CMD   C  0 1 N N N -2.862 53.257 17.889 ? ? ? CMD  DDH 39 
DDH C3D  C3D   C  0 1 N N N -4.008 53.196 20.221 ? ? ? C3D  DDH 40 
DDH CAD  CAD   C  0 1 N N N -4.084 51.682 20.514 ? ? ? CAD  DDH 41 
DDH CBD  CBD   C  0 1 N N N -2.979 51.270 21.483 ? ? ? CBD  DDH 42 
DDH CGD  CGD   C  0 1 N N N -2.972 49.819 21.887 ? ? ? CGD  DDH 43 
DDH O1D  O1D   O  0 1 N N N -2.214 49.624 22.873 ? ? ? O1D  DDH 44 
DDH O2D  O2D   O  0 1 N N N -3.681 49.041 21.202 ? ? ? O2D  DDH 45 
DDH HHA  HHA   H  0 1 N N N -5.541 52.922 22.548 ? ? ? HHA  DDH 46 
DDH HHB  HHB   H  0 1 N N N -7.939 58.387 24.765 ? ? ? HHB  DDH 47 
DDH HHC  HHC   H  0 1 N N N -6.140 61.187 19.372 ? ? ? HHC  DDH 48 
DDH HHD  HHD   H  0 1 N N N -2.762 56.036 17.675 ? ? ? HHD  DDH 49 
DDH HAA1 1HAA  H  0 0 N N N -7.522 53.087 25.237 ? ? ? HAA1 DDH 50 
DDH HAA2 2HAA  H  0 0 N N N -6.304 52.586 23.966 ? ? ? HAA2 DDH 51 
DDH HMA1 1HMA  H  0 0 N N N -7.601 55.910 26.722 ? ? ? HMA1 DDH 52 
DDH HMA2 2HMA  H  0 0 N N N -8.791 56.806 25.718 ? ? ? HMA2 DDH 53 
DDH HMA3 3HMA  H  0 0 N N N -8.866 55.014 25.815 ? ? ? HMA3 DDH 54 
DDH HBA1 1HBA  H  0 0 N N N -4.488 53.237 25.401 ? ? ? HBA1 DDH 55 
DDH HBA2 2HBA  H  0 0 N N N -5.727 53.778 26.679 ? ? ? HBA2 DDH 56 
DDH HO2A AHO2  H  0 0 N N N -4.511 50.156 26.775 ? ? ? HO2A DDH 57 
DDH HMB1 1HMB  H  0 0 N N N -8.114 60.986 24.722 ? ? ? HMB1 DDH 58 
DDH HMB2 2HMB  H  0 0 N N N -9.193 61.809 23.546 ? ? ? HMB2 DDH 59 
DDH HMB3 3HMB  H  0 0 N N N -9.598 60.162 24.137 ? ? ? HMB3 DDH 60 
DDH HOCB BHOC  H  0 0 N N N -7.385 63.086 19.591 ? ? ? HOCB DDH 61 
DDH HBB1 1HBB  H  0 0 N N N -9.642 62.040 22.075 ? ? ? HBB1 DDH 62 
DDH HBB2 2HBB  H  0 0 N N N -9.418 63.755 21.252 ? ? ? HBB2 DDH 63 
DDH HMC1 1HMC  H  0 0 N N N -4.359 61.862 17.936 ? ? ? HMC1 DDH 64 
DDH HMC2 2HMC  H  0 0 N N N -3.462 61.095 16.582 ? ? ? HMC2 DDH 65 
DDH HMC3 3HMC  H  0 0 N N N -5.257 61.145 16.555 ? ? ? HMC3 DDH 66 
DDH HBC1 1HBC  H  0 0 N N N -2.452 60.459 15.895 ? ? ? HBC1 DDH 67 
DDH HBC2 2HBC  H  0 0 N N N -1.556 59.216 14.958 ? ? ? HBC2 DDH 68 
DDH HBC3 3HBC  H  0 0 N N N -3.349 59.292 14.865 ? ? ? HBC3 DDH 69 
DDH HMD1 1HMD  H  0 0 N N N -3.648 53.117 17.132 ? ? ? HMD1 DDH 70 
DDH HMD2 2HMD  H  0 0 N N N -2.099 53.948 17.502 ? ? ? HMD2 DDH 71 
DDH HMD3 3HMD  H  0 0 N N N -2.397 52.287 18.117 ? ? ? HMD3 DDH 72 
DDH HAD1 1HAD  H  0 0 N N N -5.062 51.450 20.962 ? ? ? HAD1 DDH 73 
DDH HAD2 2HAD  H  0 0 N N N -3.956 51.129 19.571 ? ? ? HAD2 DDH 74 
DDH HBD1 1HBD  H  0 0 N N N -2.016 51.481 20.994 ? ? ? HBD1 DDH 75 
DDH HBD2 2HBD  H  0 0 N N N -3.156 51.841 22.406 ? ? ? HBD2 DDH 76 
DDH HO1D DHO1  H  0 0 N N N -2.217 48.701 23.098 ? ? ? HO1D DDH 77 
# 
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 
DDH FE  NA   SING N N 1  
DDH FE  NB   SING N N 2  
DDH FE  NC   SING N N 3  
DDH FE  ND   SING N N 4  
DDH NA  C1A  SING Y N 5  
DDH NA  C4A  SING Y N 6  
DDH NB  C1B  DOUB Y N 7  
DDH NB  C4B  SING Y N 8  
DDH NC  C1C  SING Y N 9  
DDH NC  C4C  SING Y N 10 
DDH ND  C4D  DOUB Y N 11 
DDH ND  C1D  SING Y N 12 
DDH C1A CHA  DOUB Y N 13 
DDH C1A C2A  SING Y N 14 
DDH CHA C4D  SING Y N 15 
DDH CHA HHA  SING N N 16 
DDH C4D C3D  SING N N 17 
DDH C1B CHB  SING Y N 18 
DDH C1B C2B  SING N N 19 
DDH CHB C4A  DOUB Y N 20 
DDH CHB HHB  SING N N 21 
DDH C4A C3A  SING Y N 22 
DDH C1C CHC  SING Y N 23 
DDH C1C C2C  DOUB Y N 24 
DDH CHC C4B  DOUB Y N 25 
DDH CHC HHC  SING N N 26 
DDH C4B C3B  SING N N 27 
DDH C1D CHD  DOUB Y N 28 
DDH C1D C2D  SING N N 29 
DDH CHD C4C  SING Y N 30 
DDH CHD HHD  SING N N 31 
DDH C4C C3C  DOUB Y N 32 
DDH C2A CAA  SING N N 33 
DDH C2A C3A  DOUB Y N 34 
DDH CAA CBA  SING N N 35 
DDH CAA HAA1 SING N N 36 
DDH CAA HAA2 SING N N 37 
DDH C3A CMA  SING N N 38 
DDH CMA HMA1 SING N N 39 
DDH CMA HMA2 SING N N 40 
DDH CMA HMA3 SING N N 41 
DDH CBA CGA  SING N N 42 
DDH CBA HBA1 SING N N 43 
DDH CBA HBA2 SING N N 44 
DDH CGA O1A  DOUB N N 45 
DDH CGA O2A  SING N N 46 
DDH O2A HO2A SING N N 47 
DDH C2B CMB  SING N N 48 
DDH C2B C3B  DOUB N N 49 
DDH CMB HMB1 SING N N 50 
DDH CMB HMB2 SING N N 51 
DDH CMB HMB3 SING N N 52 
DDH C3B CAB  SING N N 53 
DDH CAB OCB  SING N N 54 
DDH CAB CBB  DOUB N N 55 
DDH OCB HOCB SING N N 56 
DDH CBB HBB1 SING N N 57 
DDH CBB HBB2 SING N N 58 
DDH C2C CMC  SING N N 59 
DDH C2C C3C  SING Y N 60 
DDH CMC HMC1 SING N N 61 
DDH CMC HMC2 SING N N 62 
DDH CMC HMC3 SING N N 63 
DDH C3C CAC  SING N N 64 
DDH CAC OCC  DOUB N N 65 
DDH CAC CBC  SING N N 66 
DDH CBC HBC1 SING N N 67 
DDH CBC HBC2 SING N N 68 
DDH CBC HBC3 SING N N 69 
DDH C2D CMD  SING N N 70 
DDH C2D C3D  DOUB N N 71 
DDH CMD HMD1 SING N N 72 
DDH CMD HMD2 SING N N 73 
DDH CMD HMD3 SING N N 74 
DDH C3D CAD  SING N N 75 
DDH CAD CBD  SING N N 76 
DDH CAD HAD1 SING N N 77 
DDH CAD HAD2 SING N N 78 
DDH CBD CGD  SING N N 79 
DDH CBD HBD1 SING N N 80 
DDH CBD HBD2 SING N N 81 
DDH CGD O1D  SING N N 82 
DDH CGD O2D  DOUB N N 83 
DDH O1D HO1D SING N N 84 
# 
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 
DDH InChI            InChI                1.02b 
;InChI=1/C34H34N4O6.Fe/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14H,5,7-10H2,1-4,6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;/fC34H32N4O6.Fe/h39,41,43H;/q-2;m/rC34H32FeN4O6/c1-15-21(7-9-31(42)43)27-14-28-22(8-10-32(44)45)16(2)24-12-29-34(20(6)41)18(4)26-13-30-33(19(5)40)17(3)25-11-23(15)36(27)35(37(24)28,38(25)30)39(26)29/h11-14,40H,5,7-10H2,1-4,6H3,(H,42,43)(H,44,45)/f/h42,44H
;
DDH InChIKey         InChI                1.02b OWIWZAJUMZLTLI-MFSFGMRIDD 
DDH SMILES_CANONICAL CACTVS               3.341 CC(=O)c1c(C)c2C=C3N|4=C(C=c5n6[Fe]7|4|N8=C(C=c6c(CCC(O)=O)c5C)C(=C(C)C8=Cc1n27)CCC(O)=O)C(=C3C(O)=C)C 
DDH SMILES           CACTVS               3.341 CC(=O)c1c(C)c2C=C3N|4=C(C=c5n6[Fe]7|4|N8=C(C=c6c(CCC(O)=O)c5C)C(=C(C)C8=Cc1n27)CCC(O)=O)C(=C3C(O)=C)C 
DDH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1C(=O)C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C(=C)O)C)CCC(=O)O)C 
DDH SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1C(=O)C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C(=C)O)C)CCC(=O)O)C 
# 
