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 2011-06-04 _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 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" HDM InChI InChI 1.03 ;InChI=1S/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-; ; HDM InChIKey InChI 1.03 BKKVXUGDBLTOLY-YPFLCKFZSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier HDM "SYSTEMATIC NAME" ACDLabs 10.04 ;[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 ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HDM "Create component" 2002-09-16 RCSB HDM "Modify descriptor" 2011-06-04 RCSB #