data_HE5 # _chem_comp.id HE5 _chem_comp.name "ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H34 N4 O4 Zn" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ZND-DME _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-10 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 604.046 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HE5 _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 Y _chem_comp.pdbx_model_coordinates_db_code 2IN4 _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 HE5 O1A O1A O 0 1 N N N 13.390 -7.405 8.787 ? ? ? O1A HE5 1 HE5 CGA CGA C 0 1 N N N 13.682 -7.496 9.964 ? ? ? CGA HE5 2 HE5 O2A O2A O 0 1 N N N 15.088 -7.345 10.354 ? ? ? O2A HE5 3 HE5 C40 C40 C 0 1 N N N 15.866 -8.481 10.729 ? ? ? C40 HE5 4 HE5 CBA CBA C 0 1 N N N 12.589 -7.756 10.982 ? ? ? CBA HE5 5 HE5 CAA CAA C 0 1 N N N 11.315 -6.940 10.722 ? ? ? CAA HE5 6 HE5 C2A C2A C 0 1 Y N N 11.573 -5.447 10.598 ? ? ? C2A HE5 7 HE5 C1A C1A C 0 1 Y N N 10.987 -4.575 9.674 ? ? ? C1A HE5 8 HE5 CHA CHA C 0 1 N N N 10.009 -4.953 8.641 ? ? ? CHA HE5 9 HE5 C3A C3A C 0 1 Y N N 12.424 -4.649 11.374 ? ? ? C3A HE5 10 HE5 CMA CMA C 0 1 N N N 13.312 -5.058 12.530 ? ? ? CMA HE5 11 HE5 C4A C4A C 0 1 Y N N 12.304 -3.369 10.860 ? ? ? C4A HE5 12 HE5 NA NA N 0 1 Y N N 11.445 -3.336 9.836 ? ? ? NA HE5 13 HE5 CHB CHB C 0 1 N N N 13.044 -2.214 11.382 ? ? ? CHB HE5 14 HE5 C1B C1B C 0 1 N N N 12.881 -0.817 10.980 ? ? ? C1B HE5 15 HE5 C2B C2B C 0 1 N N N 13.577 0.173 11.657 ? ? ? C2B HE5 16 HE5 C3B C3B C 0 1 N N N 13.170 1.308 10.969 ? ? ? C3B HE5 17 HE5 CAB CAB C 0 1 N N N 13.742 2.606 11.479 ? ? ? CAB HE5 18 HE5 NB NB N 0 1 N N N 12.135 -0.374 9.972 ? ? ? NB HE5 19 HE5 ZN ZN ZN 0 0 N N R 10.901 -1.590 8.675 ? ? ? ZN HE5 20 HE5 ND ND N 0 1 Y N N 9.410 -2.750 7.634 ? ? ? ND HE5 21 HE5 C4D C4D C 0 1 Y N N 9.208 -4.060 7.775 ? ? ? C4D HE5 22 HE5 C4B C4B C 0 1 N N N 12.272 0.948 9.959 ? ? ? C4B HE5 23 HE5 CHC CHC C 0 1 N N N 11.596 1.838 8.991 ? ? ? CHC HE5 24 HE5 C1C C1C C 0 1 Y N N 10.511 1.455 8.066 ? ? ? C1C HE5 25 HE5 C2C C2C C 0 1 Y N N 9.823 2.415 7.336 ? ? ? C2C HE5 26 HE5 C3C C3C C 0 1 Y N N 8.932 1.638 6.592 ? ? ? C3C HE5 27 HE5 CAC CAC C 0 1 N N N 7.989 2.387 5.681 ? ? ? CAC HE5 28 HE5 NC NC N 0 1 Y N N 10.113 0.211 7.786 ? ? ? NC HE5 29 HE5 C4C C4C C 0 1 Y N N 9.125 0.293 6.901 ? ? ? C4C HE5 30 HE5 CHD CHD C 0 1 N N N 8.405 -0.871 6.340 ? ? ? CHD HE5 31 HE5 C1D C1D C 0 1 Y N N 8.505 -2.283 6.768 ? ? ? C1D HE5 32 HE5 C2D C2D C 0 1 Y N N 7.716 -3.331 6.288 ? ? ? C2D HE5 33 HE5 CMD CMD C 0 1 N N N 6.590 -3.262 5.287 ? ? ? CMD HE5 34 HE5 C3D C3D C 0 1 Y N N 8.170 -4.475 6.945 ? ? ? C3D HE5 35 HE5 CAD CAD C 0 1 N N N 7.626 -5.872 6.795 ? ? ? CAD HE5 36 HE5 CBD CBD C 0 1 N N N 6.757 -6.163 8.012 ? ? ? CBD HE5 37 HE5 CGD CGD C 0 1 N N N 5.308 -6.342 7.641 ? ? ? CGD HE5 38 HE5 O1D O1D O 0 1 N N N 4.935 -7.224 6.871 ? ? ? O1D HE5 39 HE5 O2D O2D O 0 1 N N N 4.327 -5.468 8.249 ? ? ? O2D HE5 40 HE5 C41 C41 C 0 1 N N N 3.710 -5.844 9.489 ? ? ? C41 HE5 41 HE5 H401 1H40 H 0 0 N N N 16.066 -9.098 9.841 ? ? ? H401 HE5 42 HE5 H402 2H40 H 0 0 N N N 16.819 -8.145 11.164 ? ? ? H402 HE5 43 HE5 H403 3H40 H 0 0 N N N 15.313 -9.075 11.471 ? ? ? H403 HE5 44 HE5 HBA1 1HBA H 0 0 N N N 12.328 -8.824 10.943 ? ? ? HBA1 HE5 45 HE5 HBA2 2HBA H 0 0 N N N 12.977 -7.455 11.966 ? ? ? HBA2 HE5 46 HE5 HAA1 1HAA H 0 0 N N N 10.625 -7.101 11.564 ? ? ? HAA1 HE5 47 HE5 HAA2 2HAA H 0 0 N N N 10.896 -7.281 9.764 ? ? ? HAA2 HE5 48 HE5 HHA HHA H 0 1 N N N 9.857 -6.013 8.498 ? ? ? HHA HE5 49 HE5 HMA1 1HMA H 0 0 N N N 14.350 -5.157 12.179 ? ? ? HMA1 HE5 50 HE5 HMA2 2HMA H 0 0 N N N 13.264 -4.292 13.318 ? ? ? HMA2 HE5 51 HE5 HMA3 3HMA H 0 0 N N N 12.968 -6.022 12.933 ? ? ? HMA3 HE5 52 HE5 HHB HHB H 0 1 N N N 13.785 -2.416 12.141 ? ? ? HHB HE5 53 HE5 H2B1 1H2B H 0 0 N N N 14.666 0.024 11.611 ? ? ? H2B1 HE5 54 HE5 H2B2 2H2B H 0 0 N N N 13.372 0.206 12.737 ? ? ? H2B2 HE5 55 HE5 H3B H3B H 0 1 N N N 13.032 2.275 10.463 ? ? ? H3B HE5 56 HE5 HAB1 1HAB H 0 0 N N N 13.881 2.543 12.568 ? ? ? HAB1 HE5 57 HE5 HAB2 2HAB H 0 0 N N N 14.712 2.794 10.996 ? ? ? HAB2 HE5 58 HE5 HAB3 3HAB H 0 0 N N N 13.050 3.428 11.245 ? ? ? HAB3 HE5 59 HE5 HHC HHC H 0 1 N N N 11.927 2.865 8.957 ? ? ? HHC HE5 60 HE5 H2C H2C H 0 1 N N N 9.945 3.488 7.342 ? ? ? H2C HE5 61 HE5 HAC1 1HAC H 0 0 N N N 7.039 2.569 6.205 ? ? ? HAC1 HE5 62 HE5 HAC2 2HAC H 0 0 N N N 8.441 3.349 5.396 ? ? ? HAC2 HE5 63 HE5 HAC3 3HAC H 0 0 N N N 7.800 1.789 4.778 ? ? ? HAC3 HE5 64 HE5 HHD HHD H 0 1 N N N 7.728 -0.666 5.524 ? ? ? HHD HE5 65 HE5 HMD1 1HMD H 0 0 N N N 5.627 -3.245 5.818 ? ? ? HMD1 HE5 66 HE5 HMD2 2HMD H 0 0 N N N 6.692 -2.348 4.683 ? ? ? HMD2 HE5 67 HE5 HMD3 3HMD H 0 0 N N N 6.630 -4.143 4.629 ? ? ? HMD3 HE5 68 HE5 HAD1 1HAD H 0 0 N N N 7.026 -5.947 5.876 ? ? ? HAD1 HE5 69 HE5 HAD2 2HAD H 0 0 N N N 8.448 -6.600 6.726 ? ? ? HAD2 HE5 70 HE5 HBD1 1HBD H 0 0 N N N 7.115 -7.088 8.487 ? ? ? HBD1 HE5 71 HE5 HBD2 2HBD H 0 0 N N N 6.830 -5.305 8.697 ? ? ? HBD2 HE5 72 HE5 H411 1H41 H 0 0 N N N 4.480 -5.940 10.268 ? ? ? H411 HE5 73 HE5 H412 2H41 H 0 0 N N N 2.983 -5.073 9.785 ? ? ? H412 HE5 74 HE5 H413 3H41 H 0 0 N N N 3.193 -6.807 9.364 ? ? ? H413 HE5 75 # # 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 HE5 O1A CGA DOUB N N 1 HE5 CGA O2A SING N N 2 HE5 CGA CBA SING N N 3 HE5 O2A C40 SING N N 4 HE5 C40 H401 SING N N 5 HE5 C40 H402 SING N N 6 HE5 C40 H403 SING N N 7 HE5 CBA CAA SING N N 8 HE5 CBA HBA1 SING N N 9 HE5 CBA HBA2 SING N N 10 HE5 CAA C2A SING N N 11 HE5 CAA HAA1 SING N N 12 HE5 CAA HAA2 SING N N 13 HE5 C2A C1A DOUB Y N 14 HE5 C2A C3A SING Y N 15 HE5 C1A CHA SING N N 16 HE5 C1A NA SING Y N 17 HE5 CHA C4D DOUB N N 18 HE5 CHA HHA SING N N 19 HE5 C3A C4A DOUB Y N 20 HE5 C3A CMA SING N N 21 HE5 CMA HMA1 SING N N 22 HE5 CMA HMA2 SING N N 23 HE5 CMA HMA3 SING N N 24 HE5 C4A NA SING Y N 25 HE5 C4A CHB SING N N 26 HE5 NA ZN SING N N 27 HE5 CHB C1B DOUB N N 28 HE5 CHB HHB SING N N 29 HE5 C1B NB SING N N 30 HE5 C1B C2B SING N N 31 HE5 C2B C3B SING N N 32 HE5 C2B H2B1 SING N N 33 HE5 C2B H2B2 SING N N 34 HE5 C3B C4B SING N N 35 HE5 C3B CAB SING N N 36 HE5 C3B H3B SING N N 37 HE5 CAB HAB1 SING N N 38 HE5 CAB HAB2 SING N N 39 HE5 CAB HAB3 SING N N 40 HE5 NB ZN SING N N 41 HE5 NB C4B SING N N 42 HE5 ZN ND SING N N 43 HE5 ZN NC SING N N 44 HE5 ND C1D SING Y N 45 HE5 ND C4D SING Y N 46 HE5 C4D C3D SING Y N 47 HE5 C4B CHC DOUB N N 48 HE5 CHC C1C SING N N 49 HE5 CHC HHC SING N N 50 HE5 C1C C2C DOUB Y N 51 HE5 C1C NC SING Y N 52 HE5 C2C C3C SING Y N 53 HE5 C2C H2C SING N N 54 HE5 C3C CAC SING N N 55 HE5 C3C C4C DOUB Y N 56 HE5 CAC HAC1 SING N N 57 HE5 CAC HAC2 SING N N 58 HE5 CAC HAC3 SING N N 59 HE5 NC C4C SING Y N 60 HE5 C4C CHD SING N N 61 HE5 CHD C1D DOUB N N 62 HE5 CHD HHD SING N N 63 HE5 C1D C2D SING Y N 64 HE5 C2D CMD SING N N 65 HE5 C2D C3D DOUB Y N 66 HE5 CMD HMD1 SING N N 67 HE5 CMD HMD2 SING N N 68 HE5 CMD HMD3 SING N N 69 HE5 C3D CAD SING N N 70 HE5 CAD CBD SING N N 71 HE5 CAD HAD1 SING N N 72 HE5 CAD HAD2 SING N N 73 HE5 CBD CGD SING N N 74 HE5 CBD HBD1 SING N N 75 HE5 CBD HBD2 SING N N 76 HE5 CGD O1D DOUB N N 77 HE5 CGD O2D SING N N 78 HE5 O2D C41 SING N N 79 HE5 C41 H411 SING N N 80 HE5 C41 H412 SING N N 81 HE5 C41 H413 SING N N 82 # # 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 HE5 SMILES_CANONICAL CACTVS 3.341 "COC(=O)CCc1c(C)c2C=C3C[C@H](C)C4=Cc5cc(C)c6C=C7N8C(=Cc1n2[Zn]8(N34)n56)C(=C7C)CCC(=O)OC" HE5 SMILES CACTVS 3.341 "COC(=O)CCc1c(C)c2C=C3C[CH](C)C4=Cc5cc(C)c6C=C7N8C(=Cc1n2[Zn]8(N34)n56)C(=C7C)CCC(=O)OC" HE5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Zn@@]3(N45)N8C(=C7)CC(C8=C2)C)C)CCC(=O)OC)CCC(=O)OC)C" HE5 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Zn]3(N45)N8C(=C7)CC(C8=C2)C)C)CCC(=O)OC)CCC(=O)OC)C" HE5 InChI InChI 1.03 "InChI=1S/C32H34N4O4.Zn/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22;/h12-17H,7-11H2,1-6H3;/q-4;+4/b22-14-,25-13-,28-15-,30-16-;" HE5 InChIKey InChI 1.03 QTRUNGZFGQPYEG-XPUTWRDZSA-N # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HE5 "Create component" 2006-10-10 RCSB HE5 "Modify descriptor" 2011-06-04 RCSB HE5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HE5 _pdbx_chem_comp_synonyms.name ZND-DME _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##