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                    2008-10-14 
_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        ? 
_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 N -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 N -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 1H12 H  0 0 N N N -25.628 24.139 -5.360  ? ? ? H121 DEF 47 
DEF H122 2H12 H  0 0 N N N -26.289 24.703 -3.749  ? ? ? H122 DEF 48 
DEF H131 1H13 H  0 0 N N N -25.449 22.445 -3.480  ? ? ? H131 DEF 49 
DEF H132 2H13 H  0 0 N N N -27.288 22.418 -3.460  ? ? ? H132 DEF 50 
DEF H12N NH12 H  0 0 N N N -28.118 20.484 -4.452  ? ? ? H12N DEF 51 
DEF H151 1H15 H  0 0 N N N -26.242 19.472 -6.453  ? ? ? H151 DEF 52 
DEF H152 2H15 H  0 0 N N N -27.660 18.593 -5.767  ? ? ? H152 DEF 53 
DEF H161 1H16 H  0 0 N N N -27.854 21.005 -7.659  ? ? ? H161 DEF 54 
DEF H162 2H16 H  0 0 N N N -27.980 19.248 -8.162  ? ? ? H162 DEF 55 
DEF H181 1H18 H  0 0 N N N -29.711 20.944 -9.032  ? ? ? H181 DEF 56 
DEF H182 2H18 H  0 0 N N N -30.858 19.547 -8.831  ? ? ? H182 DEF 57 
DEF H171 1H17 H  0 0 N N N -30.005 18.992 -6.788  ? ? ? H171 DEF 58 
DEF H172 2H17 H  0 0 N N N -29.895 20.700 -6.260  ? ? ? H172 DEF 59 
DEF H191 1H19 H  0 0 N N N -32.231 21.479 -8.936  ? ? ? H191 DEF 60 
DEF H192 2H19 H  0 0 N N N -32.099 21.037 -7.158  ? ? ? H192 DEF 61 
DEF H221 1H22 H  0 0 N N N -33.797 22.942 -8.569  ? ? ? H221 DEF 62 
DEF H222 2H22 H  0 0 N N N -33.764 22.604 -6.750  ? ? ? H222 DEF 63 
DEF H231 1H23 H  0 0 N N N -34.583 25.168 -8.189  ? ? ? H231 DEF 64 
DEF H232 2H23 H  0 0 N N N -35.567 24.068 -7.078  ? ? ? H232 DEF 65 
DEF H22N NH22 H  0 0 N N N -34.521 27.217 -7.095  ? ? ? H22N DEF 66 
DEF H251 1H25 H  0 0 N N N -34.864 27.712 -4.516  ? ? ? H251 DEF 67 
DEF H252 2H25 H  0 0 N N N -33.223 26.988 -4.503  ? ? ? H252 DEF 68 
DEF H261 1H26 H  0 0 N N N -34.159 29.628 -5.754  ? ? ? H261 DEF 69 
DEF H262 2H26 H  0 0 N N N -32.690 29.306 -4.790  ? ? ? H262 DEF 70 
DEF H271 1H27 H  0 0 N N N -32.484 27.583 -7.038  ? ? ? H271 DEF 71 
DEF H272 2H27 H  0 0 N N N -33.089 29.203 -7.674  ? ? ? H272 DEF 72 
DEF H281 1H28 H  0 0 N N N -31.141 30.328 -6.790  ? ? ? H281 DEF 73 
DEF H282 2H28 H  0 0 N N N -30.558 28.840 -6.000  ? ? ? H282 DEF 74 
DEF H291 1H29 H  0 0 N N N -31.111 28.962 -9.041  ? ? ? H291 DEF 75 
DEF H292 2H29 H  0 0 N N N -29.512 29.403 -8.350  ? ? ? H292 DEF 76 
DEF H321 1H32 H  0 0 N N N -29.962 27.534 -11.428 ? ? ? H321 DEF 77 
DEF H322 2H32 H  0 0 N N N -29.303 28.585 -10.814 ? ? ? H322 DEF 78 
DEF H391 1H39 H  0 0 N N N -28.729 25.663 -2.753  ? ? ? H391 DEF 79 
DEF H392 2H39 H  0 0 N N N -29.851 24.430 -2.714  ? ? ? H392 DEF 80 
DEF H331 1H33 H  0 0 N N N ?       ?      ?       ? ? ? H331 DEF 81 
DEF H332 2H33 H  0 0 N N N ?       ?      ?       ? ? ? H332 DEF 82 
DEF H333 3H33 H  0 0 N N N ?       ?      ?       ? ? ? H333 DEF 83 
DEF H401 1H40 H  0 0 N N N ?       ?      ?       ? ? ? H401 DEF 84 
DEF H402 2H40 H  0 0 N N N ?       ?      ?       ? ? ? H402 DEF 85 
DEF H411 1H41 H  0 0 N N N ?       ?      ?       ? ? ? H411 DEF 86 
DEF H412 2H41 H  0 0 N N N ?       ?      ?       ? ? ? H412 DEF 87 
DEF H421 1H42 H  0 0 N N N ?       ?      ?       ? ? ? H421 DEF 88 
DEF H422 2H42 H  0 0 N N N ?       ?      ?       ? ? ? H422 DEF 89 
DEF H431 1H43 H  0 0 N N N ?       ?      ?       ? ? ? H431 DEF 90 
DEF H432 2H43 H  0 0 N N N ?       ?      ?       ? ? ? H432 DEF 91 
DEF H44N NH44 H  0 0 N N N ?       ?      ?       ? ? ? H44N DEF 92 
DEF H491 1H49 H  0 0 N N N ?       ?      ?       ? ? ? H491 DEF 93 
DEF H492 2H49 H  0 0 N N N ?       ?      ?       ? ? ? H492 DEF 94 
DEF H493 3H49 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                1.02b 
;InChI=1/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/f/h28-29H;/rC27H49FeN6O11S/c1-3-25-32-20-10-4-7-17-29-23(35)13-15-26-33-21-11-5-8-18-30-24(36)14-16-27-34(22-12-6-9-19-31-45-46(2,37)38)44-28(39-25,40-26,41-27,42-32)43-33/h31H,3-22H2,1-2H3,(H,29,35)(H,30,36)/f/h29-30H
;
DEF InChIKey         InChI                1.02b UZNCKXZKODNQDS-XNJCSQDXCJ 
DEF SMILES_CANONICAL CACTVS               3.341 CCC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCCN(O2)C(=O|3)CCC(=O)NCCCCCN1O4)N(CCCCCNO[S](C)(=O)=O)O5 
DEF SMILES           CACTVS               3.341 CCC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCCN(O2)C(=O|3)CCC(=O)NCCCCCN1O4)N(CCCCCNO[S](C)(=O)=O)O5 
DEF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCNOS(=O)(=O)C 
DEF SMILES           "OpenEye OEToolkits" 1.5.0 CCC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCNOS(=O)(=O)C 
# 
