data_UFE # _chem_comp.id UFE _chem_comp.name "Fe(III) Uroporphyrin" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H36 Fe N4 O16" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-17 _chem_comp.pdbx_modified_date 2014-07-25 _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 884.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UFE _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 4CZC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 UFE O4D O4D O 0 1 N N N 98.839 26.429 108.546 ? ? ? O4D UFE 1 UFE CED CED C 0 1 N N N 97.751 26.661 107.961 ? ? ? CED UFE 2 UFE O3D O3D O 0 1 N N N 97.362 26.056 106.928 ? ? ? O3D UFE 3 UFE CDD CDD C 0 1 N N N 96.883 27.725 108.579 ? ? ? CDD UFE 4 UFE C3D C3D C 0 1 N N N 95.626 27.981 107.785 ? ? ? C3D UFE 5 UFE C2D C2D C 0 1 N N N 95.540 28.372 106.362 ? ? ? C2D UFE 6 UFE CAD CAD C 0 1 N N N 96.687 28.577 105.395 ? ? ? CAD UFE 7 UFE CBD CBD C 0 1 N N N 96.897 30.076 105.122 ? ? ? CBD UFE 8 UFE CCD CCD C 0 1 N N N 95.748 30.587 104.291 ? ? ? CCD UFE 9 UFE O2D O2D O 0 1 N N N 95.458 29.900 103.289 ? ? ? O2D UFE 10 UFE O1D O1D O 0 1 N N N 95.114 31.617 104.633 ? ? ? O1D UFE 11 UFE C1D C1D C 0 1 N N N 94.072 28.498 106.155 ? ? ? C1D UFE 12 UFE CHD CHD C 0 1 N N N 93.475 28.835 104.843 ? ? ? CHD UFE 13 UFE C4D C4D C 0 1 N N N 94.204 27.919 108.224 ? ? ? C4D UFE 14 UFE CHA CHA C 0 1 N N N 93.808 27.602 109.622 ? ? ? CHA UFE 15 UFE ND ND N 0 1 N N N 93.331 28.200 107.237 ? ? ? ND UFE 16 UFE FE FE FE 0 0 N N N 91.251 28.324 107.413 ? ? ? FE UFE 17 UFE NA NA N 0 1 Y N N 91.428 28.207 109.491 ? ? ? NA UFE 18 UFE C4A C4A C 0 1 Y N N 90.483 28.498 110.383 ? ? ? C4A UFE 19 UFE C3A C3A C 0 1 Y N N 90.882 28.372 111.784 ? ? ? C3A UFE 20 UFE CAA CAA C 0 1 N N N 90.031 28.596 112.978 ? ? ? CAA UFE 21 UFE CBA CBA C 0 1 N N N 89.125 27.393 113.068 ? ? ? CBA UFE 22 UFE CCA CCA C 0 1 N N N 88.138 27.702 114.173 ? ? ? CCA UFE 23 UFE O2A O2A O 0 1 N N N 86.922 27.412 114.023 ? ? ? O2A UFE 24 UFE O1A O1A O 0 1 N N N 88.574 28.250 115.217 ? ? ? O1A UFE 25 UFE C2A C2A C 0 1 Y N N 92.288 27.971 111.704 ? ? ? C2A UFE 26 UFE CDA CDA C 0 1 N N N 93.220 27.661 112.844 ? ? ? CDA UFE 27 UFE CEA CEA C 0 1 N N N 92.884 26.238 113.254 ? ? ? CEA UFE 28 UFE O4A O4A O 0 1 N N N 91.966 26.068 114.102 ? ? ? O4A UFE 29 UFE O3A O3A O 0 1 N N N 93.518 25.304 112.702 ? ? ? O3A UFE 30 UFE C1A C1A C 0 1 Y N N 92.506 27.899 110.230 ? ? ? C1A UFE 31 UFE NB NB N 0 1 N N N 89.175 28.519 107.613 ? ? ? NB UFE 32 UFE C4B C4B C 0 1 N N N 88.255 28.531 106.647 ? ? ? C4B UFE 33 UFE C3B C3B C 0 1 N N N 86.858 28.768 107.128 ? ? ? C3B UFE 34 UFE CAB CAB C 0 1 N N N 85.589 28.820 106.314 ? ? ? CAB UFE 35 UFE CBB CBB C 0 1 N N N 85.709 29.938 105.267 ? ? ? CBB UFE 36 UFE CCB CCB C 0 1 N N N 85.470 31.331 105.819 ? ? ? CCB UFE 37 UFE O2B O2B O 0 1 N N N 84.564 31.499 106.666 ? ? ? O2B UFE 38 UFE O1B O1B O 0 1 N N N 86.179 32.278 105.388 ? ? ? O1B UFE 39 UFE C2B C2B C 0 1 N N N 87.000 28.944 108.593 ? ? ? C2B UFE 40 UFE CDB CDB C 0 1 N N N 85.893 29.211 109.618 ? ? ? CDB UFE 41 UFE CEB CEB C 0 1 N N N 86.347 29.447 111.070 ? ? ? CEB UFE 42 UFE O4B O4B O 0 1 N N N 86.010 30.514 111.654 ? ? ? O4B UFE 43 UFE O3B O3B O 0 1 N N N 87.037 28.583 111.671 ? ? ? O3B UFE 44 UFE C1B C1B C 0 1 N N N 88.482 28.793 108.743 ? ? ? C1B UFE 45 UFE CHB CHB C 0 1 N N N 89.125 28.865 110.050 ? ? ? CHB UFE 46 UFE NC NC N 0 1 Y N N 91.081 28.504 105.345 ? ? ? NC UFE 47 UFE C4C C4C C 0 1 Y N N 92.051 28.756 104.457 ? ? ? C4C UFE 48 UFE C3C C3C C 0 1 Y N N 91.571 28.868 103.055 ? ? ? C3C UFE 49 UFE C2C C2C C 0 1 Y N N 90.119 28.720 103.205 ? ? ? C2C UFE 50 UFE CDC CDC C 0 1 N N N 88.979 28.677 102.229 ? ? ? CDC UFE 51 UFE CEC CEC C 0 1 N N N 88.378 27.273 102.426 ? ? ? CEC UFE 52 UFE O4C O4C O 0 1 N N N 87.342 27.113 103.129 ? ? ? O4C UFE 53 UFE O3C O3C O 0 1 N N N 88.952 26.275 101.917 ? ? ? O3C UFE 54 UFE C1C C1C C 0 1 Y N N 89.958 28.496 104.648 ? ? ? C1C UFE 55 UFE CHC CHC C 0 1 N N N 88.619 28.342 105.235 ? ? ? CHC UFE 56 UFE CAC CAC C 0 1 N N N 92.342 29.130 101.798 ? ? ? CAC UFE 57 UFE CBC CBC C 0 1 N N N 92.901 27.876 101.169 ? ? ? CBC UFE 58 UFE CCC CCC C 0 1 N N N 93.243 28.234 99.727 ? ? ? CCC UFE 59 UFE O1C O1C O 0 1 N N N 94.343 28.786 99.467 ? ? ? O1C UFE 60 UFE O2C O2C O 0 1 N N N 92.404 27.984 98.826 ? ? ? O2C UFE 61 UFE H1 H1 H 0 1 N N N 99.304 25.739 108.088 ? ? ? H1 UFE 62 UFE H2 H2 H 0 1 N N N 97.459 28.660 108.637 ? ? ? H2 UFE 63 UFE H3 H3 H 0 1 N N N 96.600 27.404 109.593 ? ? ? H3 UFE 64 UFE H4 H4 H 0 1 N N N 96.459 28.065 104.449 ? ? ? H4 UFE 65 UFE H5 H5 H 0 1 N N N 97.606 28.155 105.828 ? ? ? H5 UFE 66 UFE H6 H6 H 0 1 N N N 97.841 30.223 104.577 ? ? ? H6 UFE 67 UFE H7 H7 H 0 1 N N N 96.935 30.623 106.076 ? ? ? H7 UFE 68 UFE H8 H8 H 0 1 N N N 94.406 31.772 104.019 ? ? ? H8 UFE 69 UFE H9 H9 H 0 1 N N N 94.159 29.178 104.081 ? ? ? H9 UFE 70 UFE H10 H10 H 0 1 N N N 94.542 27.111 110.243 ? ? ? H10 UFE 71 UFE H11 H11 H 0 1 N N N 90.653 28.676 113.882 ? ? ? H11 UFE 72 UFE H12 H12 H 0 1 N N N 89.438 29.514 112.859 ? ? ? H12 UFE 73 UFE H13 H13 H 0 1 N N N 88.597 27.239 112.115 ? ? ? H13 UFE 74 UFE H14 H14 H 0 1 N N N 89.707 26.493 113.315 ? ? ? H14 UFE 75 UFE H15 H15 H 0 1 N N N 87.857 28.391 115.824 ? ? ? H15 UFE 76 UFE H16 H16 H 0 1 N N N 94.268 27.731 112.516 ? ? ? H16 UFE 77 UFE H17 H17 H 0 1 N N N 93.050 28.354 113.681 ? ? ? H17 UFE 78 UFE H18 H18 H 0 1 N N N 91.838 25.138 114.249 ? ? ? H18 UFE 79 UFE H19 H19 H 0 1 N N N 84.735 29.025 106.976 ? ? ? H19 UFE 80 UFE H20 H20 H 0 1 N N N 85.437 27.856 105.807 ? ? ? H20 UFE 81 UFE H21 H21 H 0 1 N N N 84.971 29.749 104.474 ? ? ? H21 UFE 82 UFE H22 H22 H 0 1 N N N 86.722 29.905 104.840 ? ? ? H22 UFE 83 UFE H23 H23 H 0 1 N N N 84.519 32.418 106.904 ? ? ? H23 UFE 84 UFE H24 H24 H 0 1 N N N 85.342 30.105 109.290 ? ? ? H24 UFE 85 UFE H25 H25 H 0 1 N N N 85.218 28.343 109.615 ? ? ? H25 UFE 86 UFE H26 H26 H 0 1 N N N 87.222 28.882 112.553 ? ? ? H26 UFE 87 UFE H27 H27 H 0 1 N N N 88.517 29.235 110.862 ? ? ? H27 UFE 88 UFE H28 H28 H 0 1 N N N 89.341 28.807 101.198 ? ? ? H28 UFE 89 UFE H29 H29 H 0 1 N N N 88.237 29.456 102.458 ? ? ? H29 UFE 90 UFE H30 H30 H 0 1 N N N 87.130 26.188 103.175 ? ? ? H30 UFE 91 UFE H31 H31 H 0 1 N N N 87.823 28.062 104.561 ? ? ? H31 UFE 92 UFE H32 H32 H 0 1 N N N 93.178 29.804 102.035 ? ? ? H32 UFE 93 UFE H33 H33 H 0 1 N N N 91.673 29.616 101.073 ? ? ? H33 UFE 94 UFE H34 H34 H 0 1 N N N 92.152 27.071 101.194 ? ? ? H34 UFE 95 UFE H35 H35 H 0 1 N N N 93.805 27.552 101.705 ? ? ? H35 UFE 96 UFE H36 H36 H 0 1 N N N 94.399 28.957 98.534 ? ? ? H36 UFE 97 # # 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 UFE O2C CCC DOUB N N 1 UFE O1C CCC SING N N 2 UFE CCC CBC SING N N 3 UFE CBC CAC SING N N 4 UFE CAC C3C SING N N 5 UFE O3C CEC DOUB N N 6 UFE CDC CEC SING N N 7 UFE CDC C2C SING N N 8 UFE CEC O4C SING N N 9 UFE C3C C2C DOUB Y N 10 UFE C3C C4C SING Y N 11 UFE C2C C1C SING Y N 12 UFE O2D CCD DOUB N N 13 UFE CCD O1D SING N N 14 UFE CCD CBD SING N N 15 UFE C4C CHD DOUB N N 16 UFE C4C NC SING Y N 17 UFE C1C CHC DOUB N N 18 UFE C1C NC SING Y N 19 UFE CHD C1D SING N N 20 UFE CBD CAD SING N N 21 UFE CHC C4B SING N N 22 UFE CBB CCB SING N N 23 UFE CBB CAB SING N N 24 UFE NC FE SING N N 25 UFE O1B CCB DOUB N N 26 UFE CAD C2D SING N N 27 UFE CCB O2B SING N N 28 UFE C1D C2D SING N N 29 UFE C1D ND DOUB N N 30 UFE CAB C3B SING N N 31 UFE C2D C3D DOUB N N 32 UFE C4B C3B SING N N 33 UFE C4B NB DOUB N N 34 UFE O3D CED DOUB N N 35 UFE C3B C2B DOUB N N 36 UFE ND FE SING N N 37 UFE ND C4D SING N N 38 UFE FE NB SING N N 39 UFE FE NA SING N N 40 UFE NB C1B SING N N 41 UFE C3D C4D SING N N 42 UFE C3D CDD SING N N 43 UFE CED O4D SING N N 44 UFE CED CDD SING N N 45 UFE C4D CHA DOUB N N 46 UFE C2B C1B SING N N 47 UFE C2B CDB SING N N 48 UFE C1B CHB DOUB N N 49 UFE NA C1A SING Y N 50 UFE NA C4A SING Y N 51 UFE CDB CEB SING N N 52 UFE CHA C1A SING N N 53 UFE CHB C4A SING N N 54 UFE C1A C2A DOUB Y N 55 UFE C4A C3A DOUB Y N 56 UFE CEB O4B DOUB N N 57 UFE CEB O3B SING N N 58 UFE C2A C3A SING Y N 59 UFE C2A CDA SING N N 60 UFE C3A CAA SING N N 61 UFE O3A CEA DOUB N N 62 UFE CDA CEA SING N N 63 UFE CAA CBA SING N N 64 UFE CBA CCA SING N N 65 UFE CEA O4A SING N N 66 UFE O2A CCA DOUB N N 67 UFE CCA O1A SING N N 68 UFE O4D H1 SING N N 69 UFE CDD H2 SING N N 70 UFE CDD H3 SING N N 71 UFE CAD H4 SING N N 72 UFE CAD H5 SING N N 73 UFE CBD H6 SING N N 74 UFE CBD H7 SING N N 75 UFE O1D H8 SING N N 76 UFE CHD H9 SING N N 77 UFE CHA H10 SING N N 78 UFE CAA H11 SING N N 79 UFE CAA H12 SING N N 80 UFE CBA H13 SING N N 81 UFE CBA H14 SING N N 82 UFE O1A H15 SING N N 83 UFE CDA H16 SING N N 84 UFE CDA H17 SING N N 85 UFE O4A H18 SING N N 86 UFE CAB H19 SING N N 87 UFE CAB H20 SING N N 88 UFE CBB H21 SING N N 89 UFE CBB H22 SING N N 90 UFE O2B H23 SING N N 91 UFE CDB H24 SING N N 92 UFE CDB H25 SING N N 93 UFE O3B H26 SING N N 94 UFE CHB H27 SING N N 95 UFE CDC H28 SING N N 96 UFE CDC H29 SING N N 97 UFE O4C H30 SING N N 98 UFE CHC H31 SING N N 99 UFE CAC H32 SING N N 100 UFE CAC H33 SING N N 101 UFE CBC H34 SING N N 102 UFE CBC H35 SING N N 103 UFE O1C H36 SING N N 104 # # 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 UFE SMILES ACDLabs 12.01 "O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C8C(=C(C7=CC1=N2[Fe](n34)(N5=6)N78)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O" UFE InChI InChI 1.03 "InChI=1S/C40H38N4O16.Fe/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29;/h13-16H,1-12H2,(H10,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" UFE InChIKey InChI 1.03 UABKTZYUFZQVBH-RGGAHWMASA-L UFE SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC1=C(CC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C8CCC(O)=O)CC(O)=O)c(CC(O)=O)c7CCC(O)=O" UFE SMILES CACTVS 3.385 "OC(=O)CCC1=C(CC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C8CCC(O)=O)CC(O)=O)c(CC(O)=O)c7CCC(O)=O" UFE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=C2C(=C(C3=[N]2[Fe]45n6c1c(c(c6C=C7[N]4=C(C=C8N5C(=C3)C(=C8CCC(=O)O)CC(=O)O)C(=C7CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O" UFE SMILES "OpenEye OEToolkits" 1.7.6 "C1=C2C(=C(C3=[N]2[Fe]45n6c1c(c(c6C=C7[N]4=C(C=C8N5C(=C3)C(=C8CCC(=O)O)CC(=O)O)C(=C7CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id UFE _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',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(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 UFE "Create component" 2014-04-17 EBI UFE "Initial release" 2014-07-30 RCSB ##