data_DEF # _chem_comp.id DEF _chem_comp.name "DEFEROXAMINE MESYLATE FE(III) COMPLEX" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H49 Fe N6 O11 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-10-16 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 721.622 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DEF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code ? _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 DEF FE FE FE 0 0 N N N -29.665 24.895 -7.195 ? ? ? FE DEF 1 DEF O11 O11 O 0 1 N N N -30.030 24.978 -5.265 ? ? ? O11 DEF 2 DEF O12 O12 O 0 1 N N N -27.878 24.440 -6.541 ? ? ? O12 DEF 3 DEF O21 O21 O 0 1 N N N -29.875 23.023 -7.750 ? ? ? O21 DEF 4 DEF O22 O22 O 0 1 N N N -31.613 24.878 -7.272 ? ? ? O22 DEF 5 DEF O31 O31 O 0 1 N N N -30.279 26.734 -6.972 ? ? ? O31 DEF 6 DEF O32 O32 O 0 1 N N N -29.286 25.522 -9.053 ? ? ? O32 DEF 7 DEF N11 N11 N 0 1 N N N -28.894 24.682 -4.580 ? ? ? N11 DEF 8 DEF C11 C11 C 0 1 N N N -27.796 24.402 -5.286 ? ? ? C11 DEF 9 DEF C12 C12 C 0 1 N N N -26.423 24.029 -4.608 ? ? ? C12 DEF 10 DEF C13 C13 C 0 1 N N N -26.377 22.559 -4.059 ? ? ? C13 DEF 11 DEF C14 C14 C 0 1 N N N -26.391 21.456 -5.160 ? ? ? C14 DEF 12 DEF O13 O13 O 0 1 N N N -25.483 21.441 -6.051 ? ? ? O13 DEF 13 DEF N12 N12 N 0 1 N N N -27.390 20.496 -5.138 ? ? ? N12 DEF 14 DEF C15 C15 C 0 1 N N N -27.293 19.560 -6.142 ? ? ? C15 DEF 15 DEF C16 C16 C 0 1 N N N -28.155 19.988 -7.367 ? ? ? C16 DEF 16 DEF C18 C18 C 0 1 N N N -30.426 20.443 -8.362 ? ? ? C18 DEF 17 DEF C17 C17 C 0 1 N N N -29.676 20.000 -7.080 ? ? ? C17 DEF 18 DEF C19 C19 C 0 1 N N N -31.583 21.425 -8.049 ? ? ? C19 DEF 19 DEF N21 N21 N 0 1 N N R -31.171 22.705 -7.746 ? ? ? N21 DEF 20 DEF C21 C21 C 0 1 N N N -32.046 23.693 -7.497 ? ? ? C21 DEF 21 DEF C22 C22 C 0 1 N N N -33.590 23.328 -7.560 ? ? ? C22 DEF 22 DEF C23 C23 C 0 1 N N N -34.591 24.526 -7.296 ? ? ? C23 DEF 23 DEF C24 C24 C 0 1 N N N -34.248 25.424 -6.069 ? ? ? C24 DEF 24 DEF O23 O23 O 0 1 N N N -33.954 24.902 -4.977 ? ? ? O23 DEF 25 DEF N22 N22 N 0 1 N N N -34.279 26.789 -6.224 ? ? ? N22 DEF 26 DEF C25 C25 C 0 1 N N N -33.958 27.533 -5.114 ? ? ? C25 DEF 27 DEF C26 C26 C 0 1 N N N -33.351 28.904 -5.572 ? ? ? C26 DEF 28 DEF C27 C27 C 0 1 N N N -32.551 28.669 -6.877 ? ? ? C27 DEF 29 DEF C28 C28 C 0 1 N N N -31.115 29.231 -6.865 ? ? ? C28 DEF 30 DEF C29 C29 C 0 1 N N N -30.420 28.801 -8.200 ? ? ? C29 DEF 31 DEF N31 N31 N 0 1 N N R -30.074 27.446 -8.134 ? ? ? N31 DEF 32 DEF C31 C31 C 0 1 N N N -29.558 26.770 -9.185 ? ? ? C31 DEF 33 DEF C32 C32 C 0 1 N N N -29.325 27.522 -10.531 ? ? ? C32 DEF 34 DEF C39 C39 C 0 1 N N N -28.906 24.681 -3.217 ? ? ? C39 DEF 35 DEF C33 C33 C 0 1 N N N ? ? ? ? ? ? C33 DEF 36 DEF C40 C40 C 0 1 N N N ? ? ? ? ? ? C40 DEF 37 DEF C41 C41 C 0 1 N N N ? ? ? ? ? ? C41 DEF 38 DEF C42 C42 C 0 1 N N N ? ? ? ? ? ? C42 DEF 39 DEF C43 C43 C 0 1 N N N ? ? ? ? ? ? C43 DEF 40 DEF N44 N44 N 0 1 N N N ? ? ? ? ? ? N44 DEF 41 DEF O45 O45 O 0 1 N N N ? ? ? ? ? ? O45 DEF 42 DEF S46 S46 S 0 1 N N N ? ? ? ? ? ? S46 DEF 43 DEF O47 O47 O 0 1 N N N ? ? ? ? ? ? O47 DEF 44 DEF O48 O48 O 0 1 N N N ? ? ? ? ? ? O48 DEF 45 DEF C49 C49 C 0 1 N N N ? ? ? ? ? ? C49 DEF 46 DEF H121 H121 H 0 0 N N N -25.623 24.148 -5.353 ? ? ? H121 DEF 47 DEF H122 H122 H 0 0 N N N -26.249 24.720 -3.770 ? ? ? H122 DEF 48 DEF H131 H131 H 0 0 N N N -25.457 22.442 -3.467 ? ? ? H131 DEF 49 DEF H132 H132 H 0 0 N N N -27.252 22.407 -3.410 ? ? ? H132 DEF 50 DEF H12N H12N H 0 0 N N N -28.118 20.484 -4.452 ? ? ? H12N DEF 51 DEF H151 H151 H 0 0 N N N -26.242 19.469 -6.452 ? ? ? H151 DEF 52 DEF H152 H152 H 0 0 N N N -27.651 18.589 -5.768 ? ? ? H152 DEF 53 DEF H161 H161 H 0 0 N N N -27.850 21.001 -7.670 ? ? ? H161 DEF 54 DEF H162 H162 H 0 0 N N N -27.962 19.285 -8.191 ? ? ? H162 DEF 55 DEF H181 H181 H 0 0 N N N -29.713 20.938 -9.037 ? ? ? H181 DEF 56 DEF H182 H182 H 0 0 N N N -30.841 19.552 -8.856 ? ? ? H182 DEF 57 DEF H171 H171 H 0 0 N N N -30.005 18.991 -6.790 ? ? ? H171 DEF 58 DEF H172 H172 H 0 0 N N N -29.892 20.705 -6.264 ? ? ? H172 DEF 59 DEF H191 H191 H 0 0 N N N -32.242 21.474 -8.929 ? ? ? H191 DEF 60 DEF H192 H192 H 0 0 N N N -32.147 21.032 -7.190 ? ? ? H192 DEF 61 DEF H221 H221 H 0 0 N N N -33.801 22.926 -8.562 ? ? ? H221 DEF 62 DEF H222 H222 H 0 0 N N N -33.785 22.552 -6.805 ? ? ? H222 DEF 63 DEF H231 H231 H 0 0 N N N -34.601 25.164 -8.192 ? ? ? H231 DEF 64 DEF H232 H232 H 0 0 N N N -35.594 24.102 -7.137 ? ? ? H232 DEF 65 DEF H22N H22N H 0 0 N N N -34.521 27.217 -7.095 ? ? ? H22N DEF 66 DEF H251 H251 H 0 0 N N N -34.864 27.713 -4.517 ? ? ? H251 DEF 67 DEF H252 H252 H 0 0 N N N -33.220 26.988 -4.506 ? ? ? H252 DEF 68 DEF H261 H261 H 0 0 N N N -34.160 29.626 -5.756 ? ? ? H261 DEF 69 DEF H262 H262 H 0 0 N N N -32.682 29.294 -4.791 ? ? ? H262 DEF 70 DEF H271 H271 H 0 0 N N N -32.493 27.585 -7.052 ? ? ? H271 DEF 71 DEF H272 H272 H 0 0 N N N -33.098 29.145 -7.704 ? ? ? H272 DEF 72 DEF H281 H281 H 0 0 N N N -31.144 30.328 -6.795 ? ? ? H281 DEF 73 DEF H282 H282 H 0 0 N N N -30.561 28.823 -6.007 ? ? ? H282 DEF 74 DEF H291 H291 H 0 0 N N N -31.111 28.962 -9.041 ? ? ? H291 DEF 75 DEF H292 H292 H 0 0 N N N -29.512 29.404 -8.351 ? ? ? H292 DEF 76 DEF H321 H321 H 0 0 N N N -29.981 27.307 -11.387 ? ? ? H321 DEF 77 DEF H322 H322 H 0 0 N N N -29.086 28.596 -10.513 ? ? ? H322 DEF 78 DEF H391 H391 H 0 0 N N N -28.682 25.667 -2.783 ? ? ? H391 DEF 79 DEF H392 H392 H 0 0 N N N -29.847 24.300 -2.794 ? ? ? H392 DEF 80 DEF H331 H331 H 0 0 N N N ? ? ? ? ? ? H331 DEF 81 DEF H332 H332 H 0 0 N N N ? ? ? ? ? ? H332 DEF 82 DEF H333 H333 H 0 0 N N N ? ? ? ? ? ? H333 DEF 83 DEF H401 H401 H 0 0 N N N ? ? ? ? ? ? H401 DEF 84 DEF H402 H402 H 0 0 N N N ? ? ? ? ? ? H402 DEF 85 DEF H411 H411 H 0 0 N N N ? ? ? ? ? ? H411 DEF 86 DEF H412 H412 H 0 0 N N N ? ? ? ? ? ? H412 DEF 87 DEF H421 H421 H 0 0 N N N ? ? ? ? ? ? H421 DEF 88 DEF H422 H422 H 0 0 N N N ? ? ? ? ? ? H422 DEF 89 DEF H431 H431 H 0 0 N N N ? ? ? ? ? ? H431 DEF 90 DEF H432 H432 H 0 0 N N N ? ? ? ? ? ? H432 DEF 91 DEF H44N H44N H 0 0 N N N ? ? ? ? ? ? H44N DEF 92 DEF H491 H491 H 0 0 N N N ? ? ? ? ? ? H491 DEF 93 DEF H492 H492 H 0 0 N N N ? ? ? ? ? ? H492 DEF 94 DEF H493 H493 H 0 0 N N N ? ? ? ? ? ? H493 DEF 95 # 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 DEF FE O11 SING N N 1 DEF FE O12 SING N N 2 DEF FE O21 SING N N 3 DEF FE O22 SING N N 4 DEF FE O31 SING N N 5 DEF FE O32 SING N N 6 DEF O11 N11 SING N N 7 DEF O12 C11 DOUB N N 8 DEF O21 N21 SING N N 9 DEF O22 C21 DOUB N N 10 DEF O31 N31 SING N N 11 DEF O32 C31 DOUB N N 12 DEF N11 C11 SING N N 13 DEF N11 C39 SING N N 14 DEF C11 C12 SING N N 15 DEF C12 C13 SING N N 16 DEF C12 H121 SING N N 17 DEF C12 H122 SING N N 18 DEF C13 C14 SING N N 19 DEF C13 H131 SING N N 20 DEF C13 H132 SING N N 21 DEF C14 O13 DOUB N N 22 DEF C14 N12 SING N N 23 DEF N12 C15 SING N N 24 DEF N12 H12N SING N N 25 DEF C15 C16 SING N N 26 DEF C15 H151 SING N N 27 DEF C15 H152 SING N N 28 DEF C16 C17 SING N N 29 DEF C16 H161 SING N N 30 DEF C16 H162 SING N N 31 DEF C18 C17 SING N N 32 DEF C18 C19 SING N N 33 DEF C18 H181 SING N N 34 DEF C18 H182 SING N N 35 DEF C17 H171 SING N N 36 DEF C17 H172 SING N N 37 DEF C19 N21 SING N N 38 DEF C19 H191 SING N N 39 DEF C19 H192 SING N N 40 DEF N21 C21 SING N N 41 DEF C21 C22 SING N N 42 DEF C22 C23 SING N N 43 DEF C22 H221 SING N N 44 DEF C22 H222 SING N N 45 DEF C23 C24 SING N N 46 DEF C23 H231 SING N N 47 DEF C23 H232 SING N N 48 DEF C24 O23 DOUB N N 49 DEF C24 N22 SING N N 50 DEF N22 C25 SING N N 51 DEF N22 H22N SING N N 52 DEF C25 C26 SING N N 53 DEF C25 H251 SING N N 54 DEF C25 H252 SING N N 55 DEF C26 C27 SING N N 56 DEF C26 H261 SING N N 57 DEF C26 H262 SING N N 58 DEF C27 C28 SING N N 59 DEF C27 H271 SING N N 60 DEF C27 H272 SING N N 61 DEF C28 C29 SING N N 62 DEF C28 H281 SING N N 63 DEF C28 H282 SING N N 64 DEF C29 N31 SING N N 65 DEF C29 H291 SING N N 66 DEF C29 H292 SING N N 67 DEF N31 C31 SING N N 68 DEF C31 C32 SING N N 69 DEF C32 C33 SING N N 70 DEF C32 H321 SING N N 71 DEF C32 H322 SING N N 72 DEF C39 C40 SING N N 73 DEF C39 H391 SING N N 74 DEF C39 H392 SING N N 75 DEF C33 H331 SING N N 76 DEF C33 H332 SING N N 77 DEF C33 H333 SING N N 78 DEF C40 C41 SING N N 79 DEF C40 H401 SING N N 80 DEF C40 H402 SING N N 81 DEF C41 C42 SING N N 82 DEF C41 H411 SING N N 83 DEF C41 H412 SING N N 84 DEF C42 C43 SING N N 85 DEF C42 H421 SING N N 86 DEF C42 H422 SING N N 87 DEF C43 N44 SING N N 88 DEF C43 H431 SING N N 89 DEF C43 H432 SING N N 90 DEF N44 O45 SING N N 91 DEF N44 H44N SING N N 92 DEF O45 S46 SING N N 93 DEF S46 O47 DOUB N N 94 DEF S46 O48 DOUB N N 95 DEF S46 C49 SING N N 96 DEF C49 H491 SING N N 97 DEF C49 H492 SING N N 98 DEF C49 H493 SING N N 99 # 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 DEF InChI InChI 1.06 "InChI=1S/C27H49N6O11S.Fe/c1-3-25(36)31(39)20-10-4-7-17-28-23(34)13-15-26(37)32(40)21-11-5-8-18-29-24(35)14-16-27(38)33(41)22-12-6-9-19-30-44-45(2,42)43;/h30H,3-22H2,1-2H3,(H,28,34)(H,29,35);/q-3;+3" DEF InChIKey InChI 1.06 UZNCKXZKODNQDS-UHFFFAOYSA-N DEF SMILES_CANONICAL CACTVS 3.385 "CCC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@]2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O1)O2" DEF SMILES CACTVS 3.385 "CCC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O1)O2" DEF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCNOS(=O)(=O)C" DEF SMILES "OpenEye OEToolkits" 2.0.7 "CCC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCNOS(=O)(=O)C" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DEF "Create component" 2001-10-16 RCSB DEF "Modify descriptor" 2023-09-23 RCSB #