data_NTE # _chem_comp.id NTE _chem_comp.name ;[3,3'-{7-ethenyl-3,8,13,17-tetramethyl-12-[(E)-2-nitroethenyl]porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipro panoato(2-)]iron ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H31 Fe N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Nitriheme _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 661.485 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 3OO4 _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 NTE N N N 0 1 Y N N 12.066 1.343 13.776 ? ? ? N NTE 1 NTE FE FE FE 0 0 N N N 13.557 2.297 14.866 ? ? ? FE NTE 2 NTE O1 O1 O -1 1 N N N 8.476 8.864 11.664 ? ? ? O1 NTE 3 NTE O2 O2 O 0 1 N N N 7.940 6.823 11.793 ? ? ? O2 NTE 4 NTE NA NA N 0 1 Y N N 14.954 3.223 16.097 ? ? ? NA NTE 5 NTE NB NB N 0 1 N N N 12.704 4.151 14.458 ? ? ? NB NTE 6 NTE NC NC N 1 1 N N N 8.701 7.738 12.078 ? ? ? NC NTE 7 NTE ND ND N 0 1 N N N 14.336 0.437 15.387 ? ? ? ND NTE 8 NTE C1A C1A C 0 1 Y N N 15.950 2.629 16.754 ? ? ? C1A NTE 9 NTE O1A O1A O 0 1 N N N 20.409 2.945 19.386 ? ? ? O1A NTE 10 NTE C1B C1B C 0 1 N N N 13.067 5.335 14.955 ? ? ? C1B NTE 11 NTE C1C C1C C 0 1 Y N N 11.099 1.947 13.079 ? ? ? C1C NTE 12 NTE C1D C1D C 0 1 N N N 13.831 -0.750 15.047 ? ? ? C1D NTE 13 NTE O1D O1D O 0 1 N N N 17.381 -2.419 20.458 ? ? ? O1D NTE 14 NTE C2A C2A C 0 1 Y N N 16.717 3.616 17.540 ? ? ? C2A NTE 15 NTE O2A O2A O 0 1 N N N 21.370 3.811 17.576 ? ? ? O2A NTE 16 NTE C2B C2B C 0 1 N N N 12.196 6.436 14.463 ? ? ? C2B NTE 17 NTE C2C C2C C 0 1 Y N N 10.196 0.955 12.454 ? ? ? C2C NTE 18 NTE C2D C2D C 0 1 N N N 14.637 -1.852 15.629 ? ? ? C2D NTE 19 NTE O2D O2D O 0 1 N N N 17.438 -4.088 19.058 ? ? ? O2D NTE 20 NTE C3A C3A C 0 1 Y N N 16.109 4.840 17.284 ? ? ? C3A NTE 21 NTE C3B C3B C 0 1 N N N 11.303 5.793 13.632 ? ? ? C3B NTE 22 NTE C3C C3C C 0 1 Y N N 10.697 -0.266 12.845 ? ? ? C3C NTE 23 NTE C3D C3D C 0 1 N N N 15.658 -1.233 16.316 ? ? ? C3D NTE 24 NTE C4A C4A C 0 1 Y N N 14.996 4.525 16.364 ? ? ? C4A NTE 25 NTE C4B C4B C 0 1 N N N 11.653 4.354 13.664 ? ? ? C4B NTE 26 NTE C4C C4C C 0 1 Y N N 11.876 0.028 13.678 ? ? ? C4C NTE 27 NTE C4D C4D C 0 1 N N N 15.419 0.225 16.140 ? ? ? C4D NTE 28 NTE CAA CAA C 0 1 N N N 17.922 3.328 18.405 ? ? ? CAA NTE 29 NTE CAB CAB C 0 1 N N N 10.147 6.246 12.808 ? ? ? CAB NTE 30 NTE CAC CAC C 0 1 N N N 10.266 -1.662 12.571 ? ? ? CAC NTE 31 NTE CAD CAD C 0 1 N N N 16.763 -1.895 17.110 ? ? ? CAD NTE 32 NTE CBA CBA C 0 1 N N N 19.059 4.209 17.898 ? ? ? CBA NTE 33 NTE CBB CBB C 0 1 N N N 9.706 7.496 12.812 ? ? ? CBB NTE 34 NTE CBC CBC C 0 1 N N N 8.979 -1.983 12.655 ? ? ? CBC NTE 35 NTE CBD CBD C 0 1 N N N 16.119 -2.177 18.470 ? ? ? CBD NTE 36 NTE CGA CGA C 0 1 N N N 20.378 3.611 18.319 ? ? ? CGA NTE 37 NTE CGD CGD C 0 1 N N N 17.047 -2.948 19.385 ? ? ? CGD NTE 38 NTE CHA CHA C 0 1 N N N 16.318 1.204 16.772 ? ? ? CHA NTE 39 NTE CHB CHB C 0 1 N N N 14.151 5.621 15.896 ? ? ? CHB NTE 40 NTE CHC CHC C 0 1 N N N 10.865 3.391 12.893 ? ? ? CHC NTE 41 NTE CHD CHD C 0 1 N N N 12.643 -1.082 14.262 ? ? ? CHD NTE 42 NTE CMA CMA C 0 1 N N N 16.423 6.222 17.796 ? ? ? CMA NTE 43 NTE CMB CMB C 0 1 N N N 12.307 7.912 14.771 ? ? ? CMB NTE 44 NTE CMC CMC C 0 1 N N N 8.997 1.204 11.575 ? ? ? CMC NTE 45 NTE CMD CMD C 0 1 N N N 14.392 -3.322 15.465 ? ? ? CMD NTE 46 NTE H1 H1 H 0 1 N N N 21.291 2.624 19.534 ? ? ? H1 NTE 47 NTE H2 H2 H 0 1 N N N 17.997 -4.440 19.741 ? ? ? H2 NTE 48 NTE HAA HAA H 0 1 N N N 17.699 3.568 19.455 ? ? ? HAA NTE 49 NTE HAAA HAAA H 0 0 N N N 18.201 2.267 18.322 ? ? ? HAAA NTE 50 NTE HAB HAB H 0 1 N N N 9.646 5.524 12.180 ? ? ? HAB NTE 51 NTE HAC HAC H 0 1 N N N 10.996 -2.412 12.305 ? ? ? HAC NTE 52 NTE HAD HAD H 0 1 N N N 17.086 -2.830 16.628 ? ? ? HAD NTE 53 NTE HADA HADA H 0 0 N N N 17.626 -1.221 17.217 ? ? ? HADA NTE 54 NTE HBA HBA H 0 1 N N N 19.016 4.269 16.800 ? ? ? HBA NTE 55 NTE HBAA HBAA H 0 0 N N N 18.960 5.218 18.324 ? ? ? HBAA NTE 56 NTE HBB HBB H 0 1 N N N 10.176 8.265 13.407 ? ? ? HBB NTE 57 NTE HBC HBC H 0 1 N N N 8.661 -2.996 12.457 ? ? ? HBC NTE 58 NTE HBCA HBCA H 0 0 N N N 8.251 -1.231 12.921 ? ? ? HBCA NTE 59 NTE HBD HBD H 0 1 N N N 15.863 -1.220 18.948 ? ? ? HBD NTE 60 NTE HBDA HBDA H 0 0 N N N 15.203 -2.766 18.314 ? ? ? HBDA NTE 61 NTE HHA HHA H 0 1 N N N 17.235 0.881 17.242 ? ? ? HHA NTE 62 NTE HHB HHB H 0 1 N N N 14.324 6.630 16.240 ? ? ? HHB NTE 63 NTE HHC HHC H 0 1 N N N 10.118 3.735 12.193 ? ? ? HHC NTE 64 NTE HHD HHD H 0 1 N N N 12.339 -2.108 14.116 ? ? ? HHD NTE 65 NTE HMA HMA H 0 1 N N N 17.132 6.714 17.114 ? ? ? HMA NTE 66 NTE HMAA HMAA H 0 0 N N N 15.496 6.812 17.849 ? ? ? HMAA NTE 67 NTE HMAB HMAB H 0 0 N N N 16.869 6.149 18.799 ? ? ? HMAB NTE 68 NTE HMB HMB H 0 1 N N N 11.507 8.457 14.249 ? ? ? HMB NTE 69 NTE HMBA HMBA H 0 0 N N N 12.209 8.068 15.855 ? ? ? HMBA NTE 70 NTE HMBB HMBB H 0 0 N N N 13.285 8.284 14.433 ? ? ? HMBB NTE 71 NTE HMC HMC H 0 1 N N N 8.551 0.242 11.281 ? ? ? HMC NTE 72 NTE HMCA HMCA H 0 0 N N N 8.255 1.799 12.128 ? ? ? HMCA NTE 73 NTE HMCB HMCB H 0 0 N N N 9.310 1.753 10.675 ? ? ? HMCB NTE 74 NTE HMD HMD H 0 1 N N N 15.159 -3.886 16.016 ? ? ? HMD NTE 75 NTE HMDA HMDA H 0 0 N N N 13.397 -3.574 15.861 ? ? ? HMDA NTE 76 NTE HMDB HMDB H 0 0 N N N 14.439 -3.585 14.398 ? ? ? HMDB NTE 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 NTE N FE SING N N 1 NTE N C1C SING Y N 2 NTE N C4C SING Y N 3 NTE FE NA SING N N 4 NTE FE NB SING N N 5 NTE FE ND SING N N 6 NTE O1 NC SING N N 7 NTE O2 NC DOUB N N 8 NTE NA C1A SING Y N 9 NTE NA C4A SING Y N 10 NTE NB C1B SING N N 11 NTE NB C4B DOUB N N 12 NTE NC CBB SING N N 13 NTE ND C1D DOUB N N 14 NTE ND C4D SING N N 15 NTE C1A C2A DOUB Y N 16 NTE C1A CHA SING N N 17 NTE O1A CGA SING N N 18 NTE C1B C2B SING N N 19 NTE C1B CHB DOUB N N 20 NTE C1C C2C SING Y N 21 NTE C1C CHC DOUB N N 22 NTE C1D C2D SING N N 23 NTE C1D CHD SING N N 24 NTE O1D CGD DOUB N N 25 NTE C2A C3A SING Y N 26 NTE C2A CAA SING N N 27 NTE O2A CGA DOUB N N 28 NTE C2B C3B DOUB N N 29 NTE C2B CMB SING N N 30 NTE C2C C3C DOUB Y N 31 NTE C2C CMC SING N N 32 NTE C2D C3D DOUB N N 33 NTE C2D CMD SING N N 34 NTE O2D CGD SING N N 35 NTE C3A C4A DOUB Y N 36 NTE C3A CMA SING N N 37 NTE C3B C4B SING N N 38 NTE C3B CAB SING N N 39 NTE C3C C4C SING Y N 40 NTE C3C CAC SING N N 41 NTE C3D C4D SING N N 42 NTE C3D CAD SING N N 43 NTE C4A CHB SING N N 44 NTE C4B CHC SING N N 45 NTE C4C CHD DOUB N N 46 NTE C4D CHA DOUB N N 47 NTE CAA CBA SING N N 48 NTE CAB CBB DOUB N E 49 NTE CAC CBC DOUB N N 50 NTE CAD CBD SING N N 51 NTE CBA CGA SING N N 52 NTE CBD CGD SING N N 53 NTE O1A H1 SING N N 54 NTE O2D H2 SING N N 55 NTE CAA HAA SING N N 56 NTE CAA HAAA SING N N 57 NTE CAB HAB SING N N 58 NTE CAC HAC SING N N 59 NTE CAD HAD SING N N 60 NTE CAD HADA SING N N 61 NTE CBA HBA SING N N 62 NTE CBA HBAA SING N N 63 NTE CBB HBB SING N N 64 NTE CBC HBC SING N N 65 NTE CBC HBCA SING N N 66 NTE CBD HBD SING N N 67 NTE CBD HBDA SING N N 68 NTE CHA HHA SING N N 69 NTE CHB HHB SING N N 70 NTE CHC HHC SING N N 71 NTE CHD HHD SING N N 72 NTE CMA HMA SING N N 73 NTE CMA HMAA SING N N 74 NTE CMA HMAB SING N N 75 NTE CMB HMB SING N N 76 NTE CMB HMBA SING N N 77 NTE CMB HMBB SING N N 78 NTE CMC HMC SING N N 79 NTE CMC HMCA SING N N 80 NTE CMC HMCB SING N N 81 NTE CMD HMD SING N N 82 NTE CMD HMDA SING N N 83 NTE CMD HMDB 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 NTE SMILES ACDLabs 12.01 "N45[Fe]26n1c8c(c(c1C=C3N2=C(C(=C3C)\C=C\[N+]([O-])=O)C=C4C(=C(C5=CC7=N6C(C(=C7C)CCC(=O)O)=C8)\C=C)C)C)CCC(O)=O" NTE InChI InChI 1.03 "InChI=1S/C34H33N5O6.Fe/c1-6-21-17(2)27-15-30-24(11-12-39(44)45)20(5)26(36-30)13-25-18(3)22(7-9-33(40)41)31(37-25)16-32-23(8-10-34(42)43)19(4)28(38-32)14-29(21)35-27;/h6,11-16H,1,7-10H2,2-5H3,(H4,35,36,37,38,40,41,42,43);/q;+2/p-2/b12-11+,25-13-,26-13-,27-15-,28-14-,29-14-,30-15-,31-16-,32-16-;" NTE InChIKey InChI 1.03 MBEUICWDKPMPCN-RXJYIKGQSA-L NTE SMILES_CANONICAL CACTVS 3.385 "CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8\C=C\[N+]([O-])=O)C)c(C)c7C=C" NTE SMILES CACTVS 3.385 "CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C[N+]([O-])=O)C)c(C)c7C=C" NTE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)/C=C/[N+](=O)[O-])C)CCC(=O)O" NTE SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C[N+](=O)[O-])C)CCC(=O)O" # _pdbx_chem_comp_identifier.comp_id NTE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "{3,3'-[7-ethenyl-3,8,13,17-tetramethyl-12-(2-nitroethenyl)porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}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 NTE "Create component" 2011-03-02 RCSB NTE "Modify descriptor" 2011-06-04 RCSB NTE "Other modification" 2012-01-13 RCSB NTE "Other modification" 2016-01-20 RCSB NTE "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NTE _pdbx_chem_comp_synonyms.name Nitriheme _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##