data_PP9 # _chem_comp.id PP9 _chem_comp.name "PROTOPORPHYRIN IX" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H34 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 562.658 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PP9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1HRS _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 PP9 CHA CHA C 0 1 Y N N 31.065 0.002 31.143 ? ? ? CHA PP9 1 PP9 CHB CHB C 0 1 Y N N 35.826 0.180 31.024 ? ? ? CHB PP9 2 PP9 CHC CHC C 0 1 Y N N 35.848 0.194 35.774 ? ? ? CHC PP9 3 PP9 CHD CHD C 0 1 Y N N 31.154 -0.405 35.895 ? ? ? CHD PP9 4 PP9 NA "N A" N 0 1 Y N N 33.446 0.061 31.469 ? ? ? NA PP9 5 PP9 C1A C1A C 0 1 Y N N 32.353 0.122 30.648 ? ? ? C1A PP9 6 PP9 C2A C2A C 0 1 Y N N 32.758 0.313 29.238 ? ? ? C2A PP9 7 PP9 C3A C3A C 0 1 Y N N 34.103 0.320 29.241 ? ? ? C3A PP9 8 PP9 C4A C4A C 0 1 Y N N 34.521 0.174 30.616 ? ? ? C4A PP9 9 PP9 CMA CMA C 0 1 N N N 35.002 0.450 28.014 ? ? ? CMA PP9 10 PP9 CAA CAA C 0 1 N N N 31.915 0.481 27.970 ? ? ? CAA PP9 11 PP9 CBA CBA C 0 1 N N N 32.092 1.768 27.177 ? ? ? CBA PP9 12 PP9 CGA CGA C 0 1 N N N 31.282 1.943 25.904 ? ? ? CGA PP9 13 PP9 O1A O1A O 0 1 N N N 30.662 2.997 25.762 ? ? ? O1A PP9 14 PP9 O2A O2A O 0 1 N N N 31.292 1.058 25.049 ? ? ? O2A PP9 15 PP9 NB "N B" N 0 1 Y N N 35.391 -0.031 33.402 ? ? ? NB PP9 16 PP9 C1B C1B C 0 1 Y N N 36.229 0.085 32.324 ? ? ? C1B PP9 17 PP9 C2B C2B C 0 1 N N N 37.582 0.230 32.758 ? ? ? C2B PP9 18 PP9 C3B C3B C 0 1 N N N 37.596 0.143 34.081 ? ? ? C3B PP9 19 PP9 C4B C4B C 0 1 Y N N 36.240 0.014 34.483 ? ? ? C4B PP9 20 PP9 CMB CMB C 0 1 N N N 38.774 0.624 31.938 ? ? ? CMB PP9 21 PP9 CAB CAB C 0 1 N N N 38.687 0.294 34.894 ? ? ? CAB PP9 22 PP9 CBB CBB C 0 1 N N N 38.962 1.610 35.383 ? ? ? CBB PP9 23 PP9 NC "N C" N 0 1 Y N N 33.474 0.005 35.357 ? ? ? NC PP9 24 PP9 C1C C1C C 0 1 Y N N 34.549 0.268 36.158 ? ? ? C1C PP9 25 PP9 C2C C2C C 0 1 Y N N 34.195 0.276 37.519 ? ? ? C2C PP9 26 PP9 C3C C3C C 0 1 Y N N 32.955 -0.221 37.606 ? ? ? C3C PP9 27 PP9 C4C C4C C 0 1 Y N N 32.458 -0.229 36.251 ? ? ? C4C PP9 28 PP9 CMC CMC C 0 1 N N N 35.052 0.857 38.615 ? ? ? CMC PP9 29 PP9 CAC CAC C 0 1 N N N 32.517 -1.001 38.646 ? ? ? CAC PP9 30 PP9 CBC CBC C 0 1 N N N 33.294 -2.194 38.954 ? ? ? CBC PP9 31 PP9 ND "N D" N 0 1 Y N N 31.503 -0.227 33.501 ? ? ? ND PP9 32 PP9 C1D C1D C 0 1 Y N N 30.697 -0.394 34.607 ? ? ? C1D PP9 33 PP9 C2D C2D C 0 1 N N N 29.304 -0.478 34.245 ? ? ? C2D PP9 34 PP9 C3D C3D C 0 1 N N N 29.247 -0.330 32.914 ? ? ? C3D PP9 35 PP9 C4D C4D C 0 1 Y N N 30.634 -0.168 32.449 ? ? ? C4D PP9 36 PP9 CMD CMD C 0 1 N N N 28.110 -0.688 35.172 ? ? ? CMD PP9 37 PP9 CAD CAD C 0 1 N N N 27.936 -0.240 32.148 ? ? ? CAD PP9 38 PP9 CBD CBD C 0 1 N N N 27.055 -1.471 32.005 ? ? ? CBD PP9 39 PP9 CGD CGD C 0 1 N N N 25.725 -1.128 31.356 ? ? ? CGD PP9 40 PP9 O1D O1D O 0 1 N N N 24.703 -1.130 32.045 ? ? ? O1D PP9 41 PP9 O2D O2D O 0 1 N N N 25.718 -0.848 30.156 ? ? ? O2D PP9 42 PP9 HHA HHA H 0 1 N N N 30.264 0.048 30.385 ? ? ? HHA PP9 43 PP9 HHB HHB H 0 1 N N N 36.607 0.267 30.250 ? ? ? HHB PP9 44 PP9 HHC HHC H 0 1 N N N 36.625 0.284 36.551 ? ? ? HHC PP9 45 PP9 HHD HHD H 0 1 N N N 30.420 -0.567 36.702 ? ? ? HHD PP9 46 PP9 HNA HNA H 0 1 N N N 33.456 -0.044 32.483 ? ? ? HNA PP9 47 PP9 HMA1 1HMA H 0 0 N N N 36.117 0.455 28.016 ? ? ? HMA1 PP9 48 PP9 HMA2 2HMA H 0 0 N N N 34.693 -0.357 27.310 ? ? ? HMA2 PP9 49 PP9 HMA3 3HMA H 0 0 N N N 34.683 1.379 27.487 ? ? ? HMA3 PP9 50 PP9 HAA1 1HAA H 0 0 N N N 32.080 -0.392 27.297 ? ? ? HAA1 PP9 51 PP9 HAA2 2HAA H 0 0 N N N 30.837 0.348 28.222 ? ? ? HAA2 PP9 52 PP9 HBA1 1HBA H 0 0 N N N 31.907 2.638 27.849 ? ? ? HBA1 PP9 53 PP9 HBA2 2HBA H 0 0 N N N 33.173 1.905 26.942 ? ? ? HBA2 PP9 54 PP9 H2A H2A H 0 1 N N N 30.785 1.167 24.252 ? ? ? H2A PP9 55 PP9 HMB1 1HMB H 0 0 N N N 39.830 0.737 32.276 ? ? ? HMB1 PP9 56 PP9 HMB2 2HMB H 0 0 N N N 38.804 -0.092 31.084 ? ? ? HMB2 PP9 57 PP9 HMB3 3HMB H 0 0 N N N 38.504 1.593 31.457 ? ? ? HMB3 PP9 58 PP9 HAB HAB H 0 1 N N N 39.304 -0.586 35.139 ? ? ? HAB PP9 59 PP9 HBB1 1HBB H 0 0 N N N 38.345 2.490 35.138 ? ? ? HBB1 PP9 60 PP9 HBB2 2HBB H 0 0 N N N 39.841 1.731 36.038 ? ? ? HBB2 PP9 61 PP9 HNC HNC H 0 1 N N N 33.623 -0.744 34.681 ? ? ? HNC PP9 62 PP9 HMC1 1HMC H 0 0 N N N 34.771 0.863 39.694 ? ? ? HMC1 PP9 63 PP9 HMC2 2HMC H 0 0 N N N 36.051 0.367 38.541 ? ? ? HMC2 PP9 64 PP9 HMC3 3HMC H 0 0 N N N 35.274 1.911 38.330 ? ? ? HMC3 PP9 65 PP9 HAC HAC H 0 1 N N N 31.609 -0.692 39.192 ? ? ? HAC PP9 66 PP9 HBC1 1HBC H 0 0 N N N 34.201 -2.502 38.407 ? ? ? HBC1 PP9 67 PP9 HBC2 2HBC H 0 0 N N N 32.941 -2.821 39.790 ? ? ? HBC2 PP9 68 PP9 HMD1 1HMD H 0 0 N N N 27.032 -0.753 34.892 ? ? ? HMD1 PP9 69 PP9 HMD2 2HMD H 0 0 N N N 28.331 -1.617 35.747 ? ? ? HMD2 PP9 70 PP9 HMD3 3HMD H 0 0 N N N 28.176 0.117 35.940 ? ? ? HMD3 PP9 71 PP9 HAD1 1HAD H 0 0 N N N 27.325 0.582 32.588 ? ? ? HAD1 PP9 72 PP9 HAD2 2HAD H 0 0 N N N 28.148 0.162 31.130 ? ? ? HAD2 PP9 73 PP9 HBD1 1HBD H 0 0 N N N 27.579 -2.287 31.455 ? ? ? HBD1 PP9 74 PP9 HBD2 2HBD H 0 0 N N N 26.911 -1.986 32.983 ? ? ? HBD2 PP9 75 PP9 H2D H2D H 0 1 N N N 24.886 -0.633 29.750 ? ? ? H2D PP9 76 # # 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 PP9 CHA C1A SING Y N 1 PP9 CHA C4D DOUB Y Z 2 PP9 CHA HHA SING N N 3 PP9 CHB C4A SING Y N 4 PP9 CHB C1B DOUB Y Z 5 PP9 CHB HHB SING N N 6 PP9 CHC C4B SING Y N 7 PP9 CHC C1C DOUB Y Z 8 PP9 CHC HHC SING N N 9 PP9 CHD C4C DOUB Y Z 10 PP9 CHD C1D SING Y N 11 PP9 CHD HHD SING N N 12 PP9 NA C1A SING Y N 13 PP9 NA C4A SING Y N 14 PP9 NA HNA SING N N 15 PP9 C1A C2A DOUB Y N 16 PP9 C2A C3A SING Y N 17 PP9 C2A CAA SING N N 18 PP9 C3A C4A DOUB Y N 19 PP9 C3A CMA SING N N 20 PP9 CMA HMA1 SING N N 21 PP9 CMA HMA2 SING N N 22 PP9 CMA HMA3 SING N N 23 PP9 CAA CBA SING N N 24 PP9 CAA HAA1 SING N N 25 PP9 CAA HAA2 SING N N 26 PP9 CBA CGA SING N N 27 PP9 CBA HBA1 SING N N 28 PP9 CBA HBA2 SING N N 29 PP9 CGA O1A DOUB N N 30 PP9 CGA O2A SING N N 31 PP9 O2A H2A SING N N 32 PP9 NB C1B SING Y N 33 PP9 NB C4B DOUB Y N 34 PP9 C1B C2B SING N N 35 PP9 C2B C3B DOUB N N 36 PP9 C2B CMB SING N N 37 PP9 C3B C4B SING N N 38 PP9 C3B CAB SING N N 39 PP9 CMB HMB1 SING N N 40 PP9 CMB HMB2 SING N N 41 PP9 CMB HMB3 SING N N 42 PP9 CAB CBB DOUB N N 43 PP9 CAB HAB SING N N 44 PP9 CBB HBB1 SING N N 45 PP9 CBB HBB2 SING N N 46 PP9 NC C1C SING Y N 47 PP9 NC C4C SING Y N 48 PP9 NC HNC SING N N 49 PP9 C1C C2C SING Y N 50 PP9 C2C C3C DOUB Y N 51 PP9 C2C CMC SING N N 52 PP9 C3C C4C SING Y N 53 PP9 C3C CAC SING N N 54 PP9 CMC HMC1 SING N N 55 PP9 CMC HMC2 SING N N 56 PP9 CMC HMC3 SING N N 57 PP9 CAC CBC DOUB N N 58 PP9 CAC HAC SING N N 59 PP9 CBC HBC1 SING N N 60 PP9 CBC HBC2 SING N N 61 PP9 ND C1D DOUB Y N 62 PP9 ND C4D SING Y N 63 PP9 C1D C2D SING N N 64 PP9 C2D C3D DOUB N N 65 PP9 C2D CMD SING N N 66 PP9 C3D C4D SING N N 67 PP9 C3D CAD SING N N 68 PP9 CMD HMD1 SING N N 69 PP9 CMD HMD2 SING N N 70 PP9 CMD HMD3 SING N N 71 PP9 CAD CBD SING N N 72 PP9 CAD HAD1 SING N N 73 PP9 CAD HAD2 SING N N 74 PP9 CBD CGD SING N N 75 PP9 CBD HBD1 SING N N 76 PP9 CBD HBD2 SING N N 77 PP9 CGD O1D DOUB N N 78 PP9 CGD O2D SING N N 79 PP9 O2D H2D SING N N 80 # # 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 PP9 SMILES ACDLabs 10.04 "O=C(O)CCc5c2nc(cc4nc(cc1c(c(\C=C)c(n1)cc3nc(c2)C(=C3C)CCC(=O)O)C)C(\C=C)=C4C)c5C" PP9 SMILES_CANONICAL CACTVS 3.341 "Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O" PP9 SMILES CACTVS 3.341 "Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O" PP9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2\cc\3/nc(\cc/4\c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C" PP9 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C" PP9 InChI InChI 1.03 "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" PP9 InChIKey InChI 1.03 FEDYMSUPMFCVOD-UJJXFSCMSA-N # _pdbx_chem_comp_identifier.comp_id PP9 _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 "3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PP9 "Create component" 1999-07-08 RCSB PP9 "Modify descriptor" 2011-06-04 RCSB ##