data_HDM
# 
_chem_comp.id                                    HDM 
_chem_comp.name                                  "DIMETHYL PROPIONATE ESTER HEME" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H36 Fe N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-09-16 
_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                        644.540 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HDM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_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 
HDM FE   FE    FE 0 0 N N N -9.399  -1.247 4.343  0.058  0.254  -1.510 FE   HDM 1  
HDM NA   "N A" N  0 1 Y N N -10.359 -0.686 6.129  1.407  0.023  -0.221 NA   HDM 2  
HDM C1A  C1A   C  0 1 Y N N -11.629 -1.049 6.456  1.234  -0.223 1.106  C1A  HDM 3  
HDM C2A  C2A   C  0 1 Y N N -11.965 -0.363 7.681  2.393  -0.831 1.590  C2A  HDM 4  
HDM CAA  CAA   C  0 1 N N N -13.331 -0.313 8.323  2.570  -1.522 2.913  CAA  HDM 5  
HDM CBA  CBA   C  0 1 N N N -13.655 -1.545 9.172  2.901  -0.486 3.989  CBA  HDM 6  
HDM CGA  CGA   C  0 1 N N N -15.111 -1.579 9.612  3.078  -1.179 5.315  CGA  HDM 7  
HDM O1A  O1A   O  0 1 N N N -15.750 -0.528 9.582  2.953  -2.378 5.392  O1A  HDM 8  
HDM O2A  O2A   O  0 1 N N N -15.582 -2.677 9.922  3.375  -0.463 6.412  O2A  HDM 9  
HDM CSA  CSA   C  0 1 N N N -16.699 -2.594 10.794 3.546  -1.131 7.690  CSA  HDM 10 
HDM C3A  C3A   C  0 1 Y N N -10.836 0.290  8.118  3.375  -0.576 0.647  C3A  HDM 11 
HDM CMA  CMA   C  0 1 N N N -10.720 1.076  9.402  4.840  -0.909 0.753  CMA  HDM 12 
HDM C4A  C4A   C  0 1 Y N N -9.822  0.120  7.102  2.748  0.043  -0.431 C4A  HDM 13 
HDM CHB  CHB   C  0 1 N N N -8.560  0.723  7.123  3.358  0.624  -1.551 CHB  HDM 14 
HDM C1B  C1B   C  0 1 Y N N -7.639  0.608  6.080  2.655  0.868  -2.688 C1B  HDM 15 
HDM NB   "N B" N  0 1 Y N N -7.760  -0.096 4.894  1.335  0.519  -2.855 NB   HDM 16 
HDM C2B  C2B   C  0 1 Y N N -6.343  1.245  6.081  3.132  1.487  -3.877 C2B  HDM 17 
HDM CMB  CMB   C  0 1 N N N -5.772  2.148  7.149  4.375  2.323  -4.011 CMB  HDM 18 
HDM C3B  C3B   C  0 1 Y N N -5.730  0.864  4.916  2.240  1.172  -4.863 C3B  HDM 19 
HDM CAB  CAB   C  0 1 N N N -4.284  1.136  4.586  2.317  1.533  -6.286 CAB  HDM 20 
HDM CBB  CBB   C  0 1 N N N -3.936  2.259  3.927  1.303  1.250  -7.099 CBB  HDM 21 
HDM C4B  C4B   C  0 1 Y N N -6.611  0.018  4.153  1.167  0.383  -4.202 C4B  HDM 22 
HDM CHC  CHC   C  0 1 N N N -6.300  -0.553 2.912  0.186  -0.308 -4.796 CHC  HDM 23 
HDM C1C  C1C   C  0 1 Y N N -7.191  -1.367 2.199  -0.967 -0.752 -4.042 C1C  HDM 24 
HDM NC   "N C" N  0 1 Y N N -8.461  -1.766 2.576  -1.195 -0.430 -2.740 NC   HDM 25 
HDM C2C  C2C   C  0 1 Y N N -6.931  -1.926 0.888  -1.973 -1.584 -4.487 C2C  HDM 26 
HDM CMC  CMC   C  0 1 N N N -5.690  -1.770 0.043  -1.988 -2.344 -5.786 CMC  HDM 27 
HDM C3C  C3C   C  0 1 Y N N -8.058  -2.628 0.544  -2.966 -1.578 -3.497 C3C  HDM 28 
HDM CAC  CAC   C  0 1 N N N -8.284  -3.333 -0.771 -4.269 -2.253 -3.536 CAC  HDM 29 
HDM CBC  CBC   C  0 1 N N N -7.619  -4.474 -1.042 -5.114 -2.010 -4.535 CBC  HDM 30 
HDM C4C  C4C   C  0 1 Y N N -9.019  -2.559 1.608  -2.487 -0.725 -2.479 C4C  HDM 31 
HDM CHD  CHD   C  0 1 N N N -10.265 -3.190 1.587  -3.236 -0.256 -1.395 CHD  HDM 32 
HDM C1D  C1D   C  0 1 Y N N -11.194 -3.083 2.625  -2.613 0.308  -0.328 C1D  HDM 33 
HDM ND   "N D" N  0 1 Y N N -11.082 -2.365 3.780  -1.251 0.351  -0.177 ND   HDM 34 
HDM C2D  C2D   C  0 1 Y N N -12.488 -3.724 2.643  -3.204 0.948  0.801  C2D  HDM 35 
HDM CMD  CMD   C  0 1 N N N -13.068 -4.587 1.546  -4.618 1.449  0.907  CMD  HDM 36 
HDM C3D  C3D   C  0 1 Y N N -13.093 -3.387 3.834  -2.247 1.013  1.744  C3D  HDM 37 
HDM C4D  C4D   C  0 1 Y N N -12.204 -2.490 4.533  -1.062 0.450  1.171  C4D  HDM 38 
HDM CHA  CHA   C  0 1 N N N -12.502 -1.889 5.760  0.071  0.081  1.818  CHA  HDM 39 
HDM CAD  CAD   C  0 1 N N N -14.437 -3.852 4.341  -2.389 1.569  3.136  CAD  HDM 40 
HDM CBD  CBD   C  0 1 N N N -15.488 -2.728 4.358  -2.822 0.454  4.090  CBD  HDM 41 
HDM CGD  CGD   C  0 1 N N N -16.688 -3.016 3.461  -2.964 1.011  5.483  CGD  HDM 42 
HDM O1D  O1D   O  0 1 N N N -16.484 -3.476 2.341  -2.741 2.180  5.691  O1D  HDM 43 
HDM O2D  O2D   O  0 1 N N N -17.803 -2.671 3.855  -3.338 0.208  6.492  O2D  HDM 44 
HDM CSD  CSD   C  0 1 N N N -18.095 -1.326 3.506  -3.474 0.745  7.834  CSD  HDM 45 
HDM HP71 HP71  H  0 0 N N N -14.077 -0.215 7.533  1.648  -2.040 3.178  HP71 HDM 46 
HDM HP72 HP72  H  0 0 N N N -13.409 0.578  8.947  3.384  -2.243 2.840  HP72 HDM 47 
HDM HP73 HP73  H  0 0 N N N -13.032 -1.540 10.064 3.822  0.031  3.723  HP73 HDM 48 
HDM HP74 HP74  H  0 0 N N N -13.447 -2.449 8.599  2.087  0.234  4.062  HP74 HDM 49 
HDM HSA1 HSA1  H  0 0 N N N -17.541 -2.111 10.295 3.782  -0.393 8.456  HSA1 HDM 50 
HDM HSA2 HSA2  H  0 0 N N N -16.997 -3.603 11.078 2.625  -1.649 7.955  HSA2 HDM 51 
HDM HSA3 HSA3  H  0 0 N N N -16.435 -2.039 11.696 4.360  -1.852 7.617  HSA3 HDM 52 
HDM HM81 HM81  H  0 0 N N N -11.263 0.560  10.194 5.016  -1.905 0.347  HM81 HDM 53 
HDM HM82 HM82  H  0 0 N N N -9.682  1.174  9.717  5.420  -0.178 0.189  HM82 HDM 54 
HDM HM83 HM83  H  0 0 N N N -11.153 2.066  9.263  5.143  -0.884 1.800  HM83 HDM 55 
HDM HDM  HDM   H  0 1 N N N -8.289  1.341  7.963  4.410  0.884  -1.508 HDM  HDM 56 
HDM HM11 HM11  H  0 0 N N N -5.764  1.631  8.108  4.476  2.661  -5.043 HM11 HDM 57 
HDM HM12 HM12  H  0 0 N N N -4.748  2.431  6.903  4.304  3.188  -3.352 HM12 HDM 58 
HDM HM13 HM13  H  0 0 N N N -6.375  3.053  7.227  5.245  1.728  -3.737 HM13 HDM 59 
HDM HV2A HV2A  H  0 0 N N N -3.526  0.543  5.073  3.196  2.028  -6.671 HV2A HDM 60 
HDM HV2C HV2C  H  0 0 N N N -4.694  2.867  3.455  1.399  1.420  -8.161 HV2C HDM 61 
HDM HV2T HV2T  H  0 0 N N N -2.891  2.493  3.783  0.384  0.849  -6.697 HV2T HDM 62 
HDM HAM  HAM   H  0 1 N N N -5.339  -0.327 2.475  0.256  -0.542 -5.852 HAM  HDM 63 
HDM HM31 HM31  H  0 0 N N N -4.799  -1.744 0.668  -2.447 -1.731 -6.561 HM31 HDM 64 
HDM HM32 HM32  H  0 0 N N N -5.605  -2.611 -0.646 -0.966 -2.590 -6.075 HM32 HDM 65 
HDM HM33 HM33  H  0 0 N N N -5.756  -0.847 -0.531 -2.561 -3.263 -5.662 HM33 HDM 66 
HDM HV4A HV4A  H  0 0 N N N -9.057  -2.987 -1.445 -4.542 -2.946 -2.754 HV4A HDM 67 
HDM HV4C HV4C  H  0 0 N N N -6.772  -4.757 -0.444 -6.073 -2.506 -4.564 HV4C HDM 68 
HDM HV4T HV4T  H  0 0 N N N -7.789  -4.991 -1.972 -4.841 -1.317 -5.317 HV4T HDM 69 
HDM HBM  HBM   H  0 1 N N N -10.514 -3.792 0.725  -4.316 -0.341 -1.410 HBM  HDM 70 
HDM HM51 HM51  H  0 0 N N N -12.668 -5.598 1.628  -4.774 1.891  1.892  HM51 HDM 71 
HDM HM52 HM52  H  0 0 N N N -14.155 -4.624 1.613  -4.795 2.201  0.139  HM52 HDM 72 
HDM HM53 HM53  H  0 0 N N N -12.814 -4.176 0.570  -5.309 0.618  0.769  HM53 HDM 73 
HDM HGM  HGM   H  0 1 N N N -13.461 -2.095 6.202  0.076  0.018  2.900  HGM  HDM 74 
HDM HP61 HP61  H  0 0 N N N -14.296 -4.223 5.357  -3.139 2.360  3.137  HP61 HDM 75 
HDM HP62 HP62  H  0 0 N N N -14.792 -4.698 3.753  -1.432 1.976  3.464  HP62 HDM 76 
HDM HP63 HP63  H  0 0 N N N -15.032 -1.794 4.026  -2.072 -0.336 4.089  HP63 HDM 77 
HDM HP64 HP64  H  0 0 N N N -15.841 -2.592 5.380  -3.779 0.047  3.762  HP64 HDM 78 
HDM HSD1 HSD1  H  0 0 N N N -18.064 -1.193 2.422  -3.783 -0.048 8.513  HSD1 HDM 79 
HDM HSD2 HSD2  H  0 0 N N N -19.098 -1.082 3.856  -2.517 1.152  8.161  HSD2 HDM 80 
HDM HSD3 HSD3  H  0 0 N N N -17.389 -0.639 3.977  -4.224 1.536  7.834  HSD3 HDM 81 
# 
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 
HDM FE  NA   SING N N 1  
HDM FE  NB   SING N N 2  
HDM FE  NC   SING N N 3  
HDM FE  ND   SING N N 4  
HDM NA  C1A  SING Y N 5  
HDM NA  C4A  SING Y N 6  
HDM C1A C2A  DOUB Y N 7  
HDM C1A CHA  SING N N 8  
HDM C2A CAA  SING N N 9  
HDM C2A C3A  SING Y N 10 
HDM CAA CBA  SING N N 11 
HDM CAA HP71 SING N N 12 
HDM CAA HP72 SING N N 13 
HDM CBA CGA  SING N N 14 
HDM CBA HP73 SING N N 15 
HDM CBA HP74 SING N N 16 
HDM CGA O1A  DOUB N N 17 
HDM CGA O2A  SING N N 18 
HDM O2A CSA  SING N N 19 
HDM CSA HSA1 SING N N 20 
HDM CSA HSA2 SING N N 21 
HDM CSA HSA3 SING N N 22 
HDM C3A CMA  SING N N 23 
HDM C3A C4A  DOUB Y N 24 
HDM CMA HM81 SING N N 25 
HDM CMA HM82 SING N N 26 
HDM CMA HM83 SING N N 27 
HDM C4A CHB  SING N N 28 
HDM CHB C1B  DOUB N N 29 
HDM CHB HDM  SING N N 30 
HDM C1B NB   SING Y N 31 
HDM C1B C2B  SING Y N 32 
HDM NB  C4B  SING Y N 33 
HDM C2B CMB  SING N N 34 
HDM C2B C3B  DOUB Y N 35 
HDM CMB HM11 SING N N 36 
HDM CMB HM12 SING N N 37 
HDM CMB HM13 SING N N 38 
HDM C3B CAB  SING N N 39 
HDM C3B C4B  SING Y N 40 
HDM CAB CBB  DOUB N N 41 
HDM CAB HV2A SING N N 42 
HDM CBB HV2C SING N N 43 
HDM CBB HV2T SING N N 44 
HDM C4B CHC  DOUB N N 45 
HDM CHC C1C  SING N N 46 
HDM CHC HAM  SING N N 47 
HDM C1C NC   SING Y N 48 
HDM C1C C2C  DOUB Y N 49 
HDM NC  C4C  SING Y N 50 
HDM C2C CMC  SING N N 51 
HDM C2C C3C  SING Y N 52 
HDM CMC HM31 SING N N 53 
HDM CMC HM32 SING N N 54 
HDM CMC HM33 SING N N 55 
HDM C3C CAC  SING N N 56 
HDM C3C C4C  DOUB Y N 57 
HDM CAC CBC  DOUB N N 58 
HDM CAC HV4A SING N N 59 
HDM CBC HV4C SING N N 60 
HDM CBC HV4T SING N N 61 
HDM C4C CHD  SING N N 62 
HDM CHD C1D  DOUB N N 63 
HDM CHD HBM  SING N N 64 
HDM C1D ND   SING Y N 65 
HDM C1D C2D  SING Y N 66 
HDM ND  C4D  SING Y N 67 
HDM C2D CMD  SING N N 68 
HDM C2D C3D  DOUB Y N 69 
HDM CMD HM51 SING N N 70 
HDM CMD HM52 SING N N 71 
HDM CMD HM53 SING N N 72 
HDM C3D C4D  SING Y N 73 
HDM C3D CAD  SING N N 74 
HDM C4D CHA  DOUB N N 75 
HDM CHA HGM  SING N N 76 
HDM CAD CBD  SING N N 77 
HDM CAD HP61 SING N N 78 
HDM CAD HP62 SING N N 79 
HDM CBD CGD  SING N N 80 
HDM CBD HP63 SING N N 81 
HDM CBD HP64 SING N N 82 
HDM CGD O1D  DOUB N N 83 
HDM CGD O2D  SING N N 84 
HDM O2D CSD  SING N N 85 
HDM CSD HSD1 SING N N 86 
HDM CSD HSD2 SING N N 87 
HDM CSD HSD3 SING N N 88 
# 
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 
HDM SMILES           ACDLabs              10.04 O=C(OC)CCc4c(c2C=C8C(=C(\C=C)C7=Cc6c(c(c5C=C1C(=C(C=3N1[Fe](n2c4C=3)(n56)N78)CCC(=O)OC)C)\C=C)C)C)C 
HDM InChI            InChI                1.02b 
;InChI=1/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-4;+4/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-;/rC36H36FeN4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(42)44-7)33-18-34-26(12-14-36(43)45-8)22(6)30-17-32-24(10-2)20(4)29-16-31(23)38(27)37(39(29)32,40(28)33)41(30)34/h9-10,15-18H,1-2,11-14H2,3-8H3
;
HDM InChIKey         InChI                1.02b BKKVXUGDBLTOLY-QIAMIXMWBP 
HDM SMILES_CANONICAL CACTVS               3.341 COC(=O)CCc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@@]468)C(=C7C)CCC(=O)OC)c(C=C)c5C)C(=C3C)C=C 
HDM SMILES           CACTVS               3.341 COC(=O)CCc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468)C(=C7C)CCC(=O)OC)c(C=C)c5C)C(=C3C)C=C 
HDM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)OC)C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N54)N8C(=C2)C(=C(C8=C7)C=C)C)C)C=C)C)CCC(=O)OC 
HDM SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)OC)C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N54)N8C(=C2)C(=C(C8=C7)C=C)C)C)C=C)C)CCC(=O)OC 
# 
_pdbx_chem_comp_identifier.comp_id           HDM 
_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        
;[dimethyl 3,3'-(7,12-diethenyl-3,8,13,17-tetramethyl-22,24-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoatato(4-)]iron
;
# 
