data_0UE # _chem_comp.id 0UE _chem_comp.name "Ferrioxamine B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H45 Fe N6 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2012-06-15 _chem_comp.pdbx_modified_date 2026-09-16 _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 613.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0UE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4FIL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm ? # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 0UE FE FE FE ? 0 N N N N N N 31.454 22.217 35.766 -0.542 1.873 0.396 FE 0UE 1 0UE O11 O11 O -1 1 N N N N N N 33.187 21.313 36.062 1.054 3.040 1.175 O11 0UE 2 0UE O12 O12 O 0 1 N N N N N N 32.460 23.579 36.910 1.038 0.513 0.684 O12 0UE 3 0UE O21 O21 O -1 1 N N N N N N 32.044 22.937 34.031 0.167 1.689 -1.572 O21 0UE 4 0UE O22 O22 O 0 1 N N N N N N 29.972 23.552 35.368 -2.135 0.914 -0.595 O22 0UE 5 0UE O31 O31 O -1 1 N N N N N N 30.314 21.565 37.252 -1.598 1.567 2.176 O31 0UE 6 0UE O32 O32 O 0 1 N N N N N N 30.669 20.543 34.932 -1.858 3.448 0.387 O32 0UE 7 0UE N11 N11 N 0 1 N N N N N N 34.141 22.150 36.603 2.142 2.423 0.802 N11 0UE 8 0UE C11 C11 C 0 1 N N N N N N 33.726 23.327 37.024 2.114 1.081 0.613 C11 0UE 9 0UE C12 C12 C 0 1 N N N N N N 34.576 24.394 37.655 3.377 0.294 0.312 C12 0UE 10 0UE C13 C13 C 0 1 N N N N N N 35.855 24.811 36.932 3.705 -0.799 1.307 C13 0UE 11 0UE C14 C14 C 0 1 N N N N N N 35.725 25.973 35.956 2.695 -1.927 1.362 C14 0UE 12 0UE O13 O13 O 0 1 N N N N N N 35.897 27.141 36.358 2.011 -2.102 2.381 O13 0UE 13 0UE N12 N12 N 0 1 N N N N N N 35.448 25.635 34.723 2.501 -2.650 0.243 N12 0UE 14 0UE C15 C15 C 0 1 N N N N N N 35.295 26.598 33.640 1.363 -3.504 -0.078 C15 0UE 15 0UE C16 C16 C 0 1 N N N N N N 33.888 27.180 33.588 0.207 -2.725 -0.727 C16 0UE 16 0UE C18 C18 C 0 1 N N N N N N 32.791 25.280 32.315 1.100 -1.077 -2.561 C18 0UE 17 0UE C17 C17 C 0 1 N N N N N N 32.770 26.165 33.543 0.357 -2.371 -2.210 C17 0UE 18 0UE C19 C19 C 0 1 N N N N N N 31.571 24.359 32.208 0.246 0.063 -3.143 C19 0UE 19 0UE N21 N21 N 0 1 N N R N N N 31.165 23.854 33.507 -0.556 0.742 -2.119 N21 0UE 20 0UE C21 C21 C 0 1 N N N N N N 30.112 24.136 34.235 -1.838 0.579 -1.724 C21 0UE 21 0UE C22 C22 C 0 1 N N N N N N 29.075 25.110 33.790 -2.891 -0.054 -2.614 C22 0UE 22 0UE C23 C23 C 0 1 N N N N N N 27.805 24.417 33.286 -3.362 -1.415 -2.126 C23 0UE 23 0UE C24 C24 C 0 1 N N N N N N 26.907 23.967 34.423 -4.824 -1.530 -1.739 C24 0UE 24 0UE O23 O23 O 0 1 N N N N N N 26.440 24.784 35.213 -5.554 -2.355 -2.309 O23 0UE 25 0UE N22 N22 N 0 1 N N N N N N 26.662 22.653 34.499 -5.298 -0.709 -0.783 N22 0UE 26 0UE C25 C25 C 0 1 N N N N N N 25.815 22.029 35.514 -6.555 -0.781 -0.043 C25 0UE 27 0UE C26 C26 C 0 1 N N N N N N 26.542 21.198 36.536 -6.350 -1.034 1.460 C26 0UE 28 0UE C27 C27 C 0 1 N N N N N N 27.221 21.916 37.688 -5.808 0.134 2.291 C27 0UE 29 0UE C28 C28 C 0 1 N N N N N N 27.916 21.010 38.619 -4.284 0.263 2.392 C28 0UE 30 0UE C29 C29 C 0 1 N N N N N N 28.758 19.874 37.961 -3.751 1.624 2.903 C29 0UE 31 0UE N31 N31 N 0 1 N N S N N N 29.641 20.415 36.920 -2.724 2.223 2.039 N31 0UE 32 0UE C31 C31 C 0 1 N N N N N N 29.864 19.929 35.705 -2.796 3.255 1.166 C31 0UE 33 0UE C32 C32 C 0 1 N N N N N N 29.183 18.679 35.236 -3.967 4.224 1.173 C32 0UE 34 0UE C39 C39 C 0 1 N N N N N N 35.468 21.517 36.580 3.193 3.421 0.571 C39 0UE 35 0UE C40 C40 C 0 1 N N N N N N 35.720 20.855 35.242 4.214 3.553 1.731 C40 0UE 36 0UE C41 C41 C 0 1 N N N N N N 35.971 19.345 35.321 5.696 3.514 1.333 C41 0UE 37 0UE C42 C42 C 0 1 N N N N N N 35.568 18.583 34.071 6.476 2.207 1.547 C42 0UE 38 0UE C43 C43 C 0 1 N N N N N N 36.321 17.276 33.984 7.115 1.627 0.295 C43 0UE 39 0UE N44 N44 N 0 1 N N N N N N 36.415 16.596 35.296 7.615 0.253 0.449 N44 0UE 40 0UE H2 H2 H 0 1 N N N N N N 34.867 24.033 38.653 3.287 -0.114 -0.569 H2 0UE 41 0UE H3 H3 H 0 1 N N N N N N 33.950 25.293 37.758 4.136 0.897 0.263 H3 0UE 42 0UE H4 H4 H 0 1 N N N N N N 36.223 23.940 36.370 4.580 -1.174 1.082 H4 0UE 43 0UE H5 H5 H 0 1 N N N N N N 36.595 25.094 37.695 3.777 -0.399 2.197 H5 0UE 44 0UE H6 H6 H 0 1 N N N N N N 35.335 24.664 34.512 3.133 -2.646 -0.366 H6 0UE 45 0UE H7 H7 H 0 1 N N N N N N 35.507 26.095 32.685 1.660 -4.216 -0.681 H7 0UE 46 0UE H8 H8 H 0 1 N N N N N N 36.013 27.418 33.790 1.039 -3.928 0.743 H8 0UE 47 0UE H9 H9 H 0 1 N N N N N N 33.813 27.808 32.688 -0.614 -3.255 -0.627 H9 0UE 48 0UE H10 H10 H 0 1 N N N N N N 33.745 27.803 34.483 0.067 -1.896 -0.218 H10 0UE 49 0UE H11 H11 H 0 1 N N N N N N 33.697 24.657 32.350 1.539 -0.739 -1.760 H11 0UE 50 0UE H12 H12 H 0 1 N N N N N N 32.822 25.922 31.423 1.805 -1.292 -3.209 H12 0UE 51 0UE H13 H13 H 0 1 N N N N N N 31.812 26.705 33.564 0.820 -3.113 -2.658 H13 0UE 52 0UE H14 H14 H 0 1 N N N N N N 32.849 25.524 34.433 -0.540 -2.336 -2.604 H14 0UE 53 0UE H15 H15 H 0 1 N N N N N N 30.736 24.923 31.768 -0.322 -0.294 -3.832 H15 0UE 54 0UE H16 H16 H 0 1 N N N N N N 31.822 23.508 31.557 0.838 0.704 -3.560 H16 0UE 55 0UE H18 H18 H 0 1 N N N N N N 29.491 25.722 32.976 -3.662 0.547 -2.656 H18 0UE 56 0UE H19 H19 H 0 1 N N N N N N 28.811 25.758 34.639 -2.551 -0.146 -3.524 H19 0UE 57 0UE H20 H20 H 0 1 N N N N N N 27.246 25.120 32.651 -2.822 -1.673 -1.352 H20 0UE 58 0UE H21 H21 H 0 1 N N N N N N 28.094 23.537 32.693 -3.181 -2.068 -2.831 H21 0UE 59 0UE H22 H22 H 0 1 N N N N N N 27.087 22.059 33.816 -4.829 0.001 -0.592 H22 0UE 60 0UE H23 H23 H 0 1 N N N N N N 25.277 22.828 36.046 -7.105 -1.501 -0.410 H23 0UE 61 0UE H24 H24 H 0 1 N N N N N N 25.091 21.379 35.000 -7.044 0.059 -0.168 H24 0UE 62 0UE H25 H25 H 0 1 N N N N N N 25.810 20.501 36.971 -5.748 -1.804 1.565 H25 0UE 63 0UE H26 H26 H 0 1 N N N N N N 27.318 20.629 36.003 -7.212 -1.301 1.846 H26 0UE 64 0UE H27 H27 H 0 1 N N N N N N 27.957 22.620 37.273 -6.167 0.050 3.202 H27 0UE 65 0UE H28 H28 H 0 1 N N N N N N 26.457 22.473 38.250 -6.171 0.971 1.924 H28 0UE 66 0UE H29 H29 H 0 1 N N N N N N 28.594 21.617 39.238 -3.887 0.090 1.511 H29 0UE 67 0UE H30 H30 H 0 1 N N N N N N 27.157 20.539 39.261 -3.957 -0.438 2.997 H30 0UE 68 0UE H31 H31 H 0 1 N N N N N N 28.078 19.137 37.510 -4.490 2.234 3.001 H31 0UE 69 0UE H32 H32 H 0 1 N N N N N N 29.369 19.385 38.734 -3.376 1.487 3.782 H32 0UE 70 0UE H34 H34 H 0 1 N N N N N N 29.501 18.451 34.208 -3.789 4.952 0.558 H34 0UE 71 0UE H35 H35 H 0 1 N N N N N N 29.455 17.843 35.897 -4.086 4.582 2.066 H35 0UE 72 0UE H36 H36 H 0 1 N N N N N N 28.093 18.825 35.259 -4.773 3.761 0.898 H36 0UE 73 0UE H37 H37 H 0 1 N N N N N N 35.520 20.758 37.374 3.661 3.197 -0.243 H37 0UE 74 0UE H38 H38 H 0 1 N N N N N N 36.237 22.284 36.754 2.784 4.286 0.436 H38 0UE 75 0UE H39 H39 H 0 1 N N N N N N 36.602 21.327 34.785 4.046 4.406 2.186 H39 0UE 76 0UE H40 H40 H 0 1 N N N N N N 34.841 21.025 34.603 4.030 2.843 2.386 H40 0UE 77 0UE H41 H41 H 0 1 N N N N N N 35.398 18.944 36.170 5.776 3.779 0.389 H41 0UE 78 0UE H42 H42 H 0 1 N N N N N N 37.045 19.182 35.494 6.155 4.215 1.844 H42 0UE 79 0UE H43 H43 H 0 1 N N N N N N 35.798 19.193 33.185 7.185 2.378 2.204 H43 0UE 80 0UE H44 H44 H 0 1 N N N N N N 34.488 18.377 34.105 5.883 1.526 1.935 H44 0UE 81 0UE H45 H45 H 0 1 N N N N N N 35.799 16.613 33.278 7.868 2.198 0.025 H45 0UE 82 0UE H46 H46 H 0 1 N N N N N N 37.338 17.477 33.615 6.466 1.623 -0.445 H46 0UE 83 0UE H47 H47 H 0 1 N N N N N N 36.919 15.739 35.192 7.895 -0.042 -0.333 H47 0UE 84 0UE H48 H48 H 0 1 N N N N N N 36.894 17.188 35.944 8.304 0.242 1.000 H48 0UE 85 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag 0UE C19 C18 SING N N 1 N N 0UE C19 N21 SING N N 2 N N 0UE C18 C17 SING N N 3 N N 0UE C23 C22 SING N N 4 N N 0UE C23 C24 SING N N 5 N N 0UE N21 O21 SING N N 6 N N 0UE N21 C21 SING N N 7 N N 0UE C17 C16 SING N N 8 N N 0UE C16 C15 SING N N 9 N N 0UE C15 N12 SING N N 10 N N 0UE C22 C21 SING N N 11 N N 0UE C43 C42 SING N N 12 N N 0UE C43 N44 SING N N 13 N N 0UE O21 FE SING N N 14 Y N 0UE C42 C41 SING N N 15 N N 0UE C21 O22 DOUB N N 16 N N 0UE C24 N22 SING N N 17 N N 0UE C24 O23 DOUB N N 18 N N 0UE N22 C25 SING N N 19 N N 0UE N12 C14 SING N N 20 N N 0UE O32 C31 DOUB N N 21 N N 0UE O32 FE SING N N 22 Y N 0UE C32 C31 SING N N 23 N N 0UE C40 C41 SING N N 24 N N 0UE C40 C39 SING N N 25 N N 0UE O22 FE SING N N 26 Y N 0UE C25 C26 SING N N 27 N N 0UE C31 N31 SING N N 28 N N 0UE FE O11 SING N N 29 Y N 0UE FE O12 SING N N 30 Y N 0UE FE O31 SING N N 31 Y N 0UE C14 O13 DOUB N N 32 N N 0UE C14 C13 SING N N 33 N N 0UE O11 N11 SING N N 34 N N 0UE C26 C27 SING N N 35 N N 0UE C39 N11 SING N N 36 N N 0UE N11 C11 SING N N 37 N N 0UE O12 C11 DOUB N N 38 N N 0UE N31 O31 SING N N 39 N N 0UE N31 C29 SING N N 40 N N 0UE C13 C12 SING N N 41 N N 0UE C11 C12 SING N N 42 N N 0UE C27 C28 SING N N 43 N N 0UE C29 C28 SING N N 44 N N 0UE C12 H2 SING N N 45 N N 0UE C12 H3 SING N N 46 N N 0UE C13 H4 SING N N 47 N N 0UE C13 H5 SING N N 48 N N 0UE N12 H6 SING N N 49 N N 0UE C15 H7 SING N N 50 N N 0UE C15 H8 SING N N 51 N N 0UE C16 H9 SING N N 52 N N 0UE C16 H10 SING N N 53 N N 0UE C18 H11 SING N N 54 N N 0UE C18 H12 SING N N 55 N N 0UE C17 H13 SING N N 56 N N 0UE C17 H14 SING N N 57 N N 0UE C19 H15 SING N N 58 N N 0UE C19 H16 SING N N 59 N N 0UE C22 H18 SING N N 60 N N 0UE C22 H19 SING N N 61 N N 0UE C23 H20 SING N N 62 N N 0UE C23 H21 SING N N 63 N N 0UE N22 H22 SING N N 64 N N 0UE C25 H23 SING N N 65 N N 0UE C25 H24 SING N N 66 N N 0UE C26 H25 SING N N 67 N N 0UE C26 H26 SING N N 68 N N 0UE C27 H27 SING N N 69 N N 0UE C27 H28 SING N N 70 N N 0UE C28 H29 SING N N 71 N N 0UE C28 H30 SING N N 72 N N 0UE C29 H31 SING N N 73 N N 0UE C29 H32 SING N N 74 N N 0UE C32 H34 SING N N 75 N N 0UE C32 H35 SING N N 76 N N 0UE C32 H36 SING N N 77 N N 0UE C39 H37 SING N N 78 N N 0UE C39 H38 SING N N 79 N N 0UE C40 H39 SING N N 80 N N 0UE C40 H40 SING N N 81 N N 0UE C41 H41 SING N N 82 N N 0UE C41 H42 SING N N 83 N N 0UE C42 H43 SING N N 84 N N 0UE C42 H44 SING N N 85 N N 0UE C43 H45 SING N N 86 N N 0UE C43 H46 SING N N 87 N N 0UE N44 H47 SING N N 88 N N 0UE N44 H48 SING N N 89 N N # 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 0UE SMILES ACDLabs 12.01 "O=C2NCCCCCN5O[Fe]314(ON(C(=O1)CC2)CCCCCNC(=O)CCC(=O3)N(O4)CCCCCN)O=C5C" 0UE InChI InChI 1.03 "InChI=1S/C25H45N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h2-20,26H2,1H3,(H,27,33)(H,28,34);/q-3;+3" 0UE InChIKey InChI 1.03 SRMBQCVUAVULDJ-UHFFFAOYSA-N 0UE SMILES_CANONICAL CACTVS 3.370 "CC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCC[N@@](O2)C(=O|3)CCC(=O)NCCCCC[N@]1O4)N(CCCCCN)O5" 0UE SMILES CACTVS 3.370 "CC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCC[N](O2)C(=O|3)CCC(=O)NCCCCC[N]1O4)N(CCCCCN)O5" 0UE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN" 0UE SMILES "OpenEye OEToolkits" 1.7.6 "CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN" # _pdbx_chem_comp_identifier.comp_id 0UE _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 "[N-(5-aminopentyl)-N-(hydroxy-kappaO)-N'-{5-[(hydroxy-kappaO){4-[(5-{(hydroxy-kappaO)[1-(oxo-kappaO)ethyl]amino}pentyl)amino]-4-oxo-1-(oxo-kappaO)butyl}amino]pentyl}butanediamidato(3-)-kappaO~1~]iron" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance 1 0UE FE 6 octahedral octahedral OCT MetalCoord 1 0UE FE 6 octahedron octahedral OCT FindGeo 2 0UE FE 6 trigonal-prism "trigonal prismatic" TRP MetalCoord # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance 1 1 0UE FE "@OCT{Fe,O,O,O,O,O,O}" MetalCoord 2 2 0UE FE "@TRP{Fe,O,O,O,O,O,O}" MetalCoord # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0UE "Create component" 2012-06-15 RCSB 0UE "Other modification" 2012-06-22 RCSB 0UE "Initial release" 2013-06-12 RCSB 0UE "Other modification" 2026-07-17 RCSB 0UE "Other modification" 2026-07-31 RCSB 0UE "Other modification" 2026-09-16 RCSB #