data_BJ5 # _chem_comp.id BJ5 _chem_comp.name "desferrioxamine 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 0 _chem_comp.pdbx_initial_date 2017-10-05 _chem_comp.pdbx_modified_date 2018-04-27 _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 BJ5 _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 6ENK _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 BJ5 FE FE1 FE 0 0 N N N 1.880 0.391 -23.754 ? ? ? FE BJ5 1 BJ5 O11 O1 O 0 1 N N N 1.153 -1.384 -24.259 ? ? ? O11 BJ5 2 BJ5 O12 O2 O 0 1 N N N 1.320 1.012 -25.560 ? ? ? O12 BJ5 3 BJ5 O21 O3 O 0 1 N N N 2.544 2.187 -23.290 ? ? ? O21 BJ5 4 BJ5 O22 O4 O 0 1 N N N 0.138 1.026 -23.061 ? ? ? O22 BJ5 5 BJ5 O31 O5 O 0 1 N N N 2.464 -0.291 -21.981 ? ? ? O31 BJ5 6 BJ5 O32 O6 O 0 1 N N N 3.666 -0.236 -24.395 ? ? ? O32 BJ5 7 BJ5 N11 N1 N 0 1 N N N 0.500 -1.129 -25.368 ? ? ? N11 BJ5 8 BJ5 C11 C1 C 0 1 N N N 0.773 0.011 -26.182 ? ? ? C11 BJ5 9 BJ5 C12 C2 C 0 1 N N N 0.380 0.202 -27.612 ? ? ? C12 BJ5 10 BJ5 C13 C3 C 0 1 N N N 1.342 1.122 -28.368 ? ? ? C13 BJ5 11 BJ5 C14 C4 C 0 1 N N N 0.921 2.576 -28.339 ? ? ? C14 BJ5 12 BJ5 O13 O7 O 0 1 N N N 0.309 3.089 -29.275 ? ? ? O13 BJ5 13 BJ5 N12 N2 N 0 1 N N N 1.299 3.291 -27.279 ? ? ? N12 BJ5 14 BJ5 C15 C5 C 0 1 N N N 1.308 4.754 -27.254 ? ? ? C15 BJ5 15 BJ5 C16 C6 C 0 1 N N N 0.299 5.338 -26.300 ? ? ? C16 BJ5 16 BJ5 C18 C7 C 0 1 N N N 1.676 5.013 -24.158 ? ? ? C18 BJ5 17 BJ5 C17 C8 C 0 1 N N N 0.358 4.810 -24.872 ? ? ? C17 BJ5 18 BJ5 C19 C9 C 0 1 N N N 1.733 4.336 -22.798 ? ? ? C19 BJ5 19 BJ5 N21 N3 N 0 1 N N S 1.512 2.880 -22.891 ? ? ? N21 BJ5 20 BJ5 C21 C10 C 0 1 N N N 0.261 2.241 -22.581 ? ? ? C21 BJ5 21 BJ5 C22 C11 C 0 1 N N N -0.939 2.859 -21.939 ? ? ? C22 BJ5 22 BJ5 C23 C12 C 0 1 N N N -1.253 2.280 -20.561 ? ? ? C23 BJ5 23 BJ5 C24 C13 C 0 1 N N N -0.164 2.538 -19.554 ? ? ? C24 BJ5 24 BJ5 O23 O8 O 0 1 N N N -0.111 3.578 -18.918 ? ? ? O23 BJ5 25 BJ5 N22 N4 N 0 1 N N N 0.728 1.565 -19.382 ? ? ? N22 BJ5 26 BJ5 C25 C14 C 0 1 N N N 1.725 1.527 -18.318 ? ? ? C25 BJ5 27 BJ5 C26 C15 C 0 1 N N N 2.844 0.575 -18.638 ? ? ? C26 BJ5 28 BJ5 C27 C16 C 0 1 N N N 3.836 1.108 -19.658 ? ? ? C27 BJ5 29 BJ5 C28 C17 C 0 1 N N N 4.888 0.113 -20.106 ? ? ? C28 BJ5 30 BJ5 C29 C18 C 0 1 N N N 4.338 -1.091 -20.867 ? ? ? C29 BJ5 31 BJ5 N31 N5 N 0 1 N N R 3.693 -0.698 -22.127 ? ? ? N31 BJ5 32 BJ5 C31 C19 C 0 1 N N N 4.386 -0.655 -23.363 ? ? ? C31 BJ5 33 BJ5 C32 C20 C 0 1 N N N 5.837 -1.003 -23.549 ? ? ? C32 BJ5 34 BJ5 C39 C21 C 0 1 N N N -0.501 -2.114 -25.758 ? ? ? C39 BJ5 35 BJ5 C40 C22 C 0 1 N N N 0.112 -3.449 -26.096 ? ? ? C40 BJ5 36 BJ5 C41 C23 C 0 1 N N N 1.414 -3.363 -26.888 ? ? ? C41 BJ5 37 BJ5 C42 C24 C 0 1 N N N 1.503 -4.276 -28.105 ? ? ? C42 BJ5 38 BJ5 C43 C25 C 0 1 N N N 2.317 -5.535 -27.878 ? ? ? C43 BJ5 39 BJ5 N44 N6 N 0 1 N N N 2.227 -6.049 -26.514 ? ? ? N44 BJ5 40 BJ5 H2 H2 H 0 1 N N N -0.628 0.642 -27.645 ? ? ? H2 BJ5 41 BJ5 H3 H3 H 0 1 N N N 0.368 -0.780 -28.108 ? ? ? H3 BJ5 42 BJ5 H4 H4 H 0 1 N N N 1.390 0.792 -29.416 ? ? ? H4 BJ5 43 BJ5 H5 H5 H 0 1 N N N 2.339 1.037 -27.911 ? ? ? H5 BJ5 44 BJ5 H6 H6 H 0 1 N N N 1.592 2.802 -26.458 ? ? ? H6 BJ5 45 BJ5 H7 H7 H 0 1 N N N 2.310 5.092 -26.953 ? ? ? H7 BJ5 46 BJ5 H8 H8 H 0 1 N N N 1.086 5.122 -28.266 ? ? ? H8 BJ5 47 BJ5 H9 H9 H 0 1 N N N 0.457 6.426 -26.265 ? ? ? H9 BJ5 48 BJ5 H10 H10 H 0 1 N N N -0.704 5.126 -26.698 ? ? ? H10 BJ5 49 BJ5 H11 H11 H 0 1 N N N 2.480 4.603 -24.786 ? ? ? H11 BJ5 50 BJ5 H12 H12 H 0 1 N N N 1.835 6.092 -24.018 ? ? ? H12 BJ5 51 BJ5 H13 H13 H 0 1 N N N -0.425 5.318 -24.290 ? ? ? H13 BJ5 52 BJ5 H14 H14 H 0 1 N N N 0.151 3.730 -24.901 ? ? ? H14 BJ5 53 BJ5 H15 H15 H 0 1 N N N 2.723 4.516 -22.354 ? ? ? H15 BJ5 54 BJ5 H16 H16 H 0 1 N N N 0.956 4.772 -22.152 ? ? ? H16 BJ5 55 BJ5 H18 H18 H 0 1 N N N -0.760 3.939 -21.831 ? ? ? H18 BJ5 56 BJ5 H19 H19 H 0 1 N N N -1.808 2.695 -22.593 ? ? ? H19 BJ5 57 BJ5 H20 H20 H 0 1 N N N -2.185 2.734 -20.194 ? ? ? H20 BJ5 58 BJ5 H21 H21 H 0 1 N N N -1.389 1.193 -20.660 ? ? ? H21 BJ5 59 BJ5 H22 H22 H 0 1 N N N 0.713 0.804 -20.030 ? ? ? H22 BJ5 60 BJ5 H23 H23 H 0 1 N N N 2.143 2.536 -18.185 ? ? ? H23 BJ5 61 BJ5 H24 H24 H 0 1 N N N 1.239 1.205 -17.385 ? ? ? H24 BJ5 62 BJ5 H25 H25 H 0 1 N N N 2.406 -0.353 -19.034 ? ? ? H25 BJ5 63 BJ5 H26 H26 H 0 1 N N N 3.388 0.356 -17.708 ? ? ? H26 BJ5 64 BJ5 H27 H27 H 0 1 N N N 4.351 1.973 -19.214 ? ? ? H27 BJ5 65 BJ5 H28 H28 H 0 1 N N N 3.273 1.432 -20.545 ? ? ? H28 BJ5 66 BJ5 H29 H29 H 0 1 N N N 5.414 -0.256 -19.213 ? ? ? H29 BJ5 67 BJ5 H30 H30 H 0 1 N N N 5.600 0.637 -20.761 ? ? ? H30 BJ5 68 BJ5 H31 H31 H 0 1 N N N 3.598 -1.603 -20.234 ? ? ? H31 BJ5 69 BJ5 H32 H32 H 0 1 N N N 5.167 -1.778 -21.092 ? ? ? H32 BJ5 70 BJ5 H34 H34 H 0 1 N N N 6.120 -0.848 -24.601 ? ? ? H34 BJ5 71 BJ5 H35 H35 H 0 1 N N N 6.454 -0.359 -22.905 ? ? ? H35 BJ5 72 BJ5 H36 H36 H 0 1 N N N 5.999 -2.056 -23.277 ? ? ? H36 BJ5 73 BJ5 H37 H37 H 0 1 N N N -1.041 -1.739 -26.640 ? ? ? H37 BJ5 74 BJ5 H38 H38 H 0 1 N N N -1.207 -2.250 -24.926 ? ? ? H38 BJ5 75 BJ5 H39 H39 H 0 1 N N N -0.615 -4.021 -26.691 ? ? ? H39 BJ5 76 BJ5 H40 H40 H 0 1 N N N 0.316 -3.982 -25.156 ? ? ? H40 BJ5 77 BJ5 H41 H41 H 0 1 N N N 2.241 -3.621 -26.210 ? ? ? H41 BJ5 78 BJ5 H42 H42 H 0 1 N N N 1.533 -2.325 -27.233 ? ? ? H42 BJ5 79 BJ5 H43 H43 H 0 1 N N N 1.964 -3.710 -28.928 ? ? ? H43 BJ5 80 BJ5 H44 H44 H 0 1 N N N 0.483 -4.571 -28.390 ? ? ? H44 BJ5 81 BJ5 H45 H45 H 0 1 N N N 1.956 -6.312 -28.567 ? ? ? H45 BJ5 82 BJ5 H46 H46 H 0 1 N N N 3.372 -5.312 -28.097 ? ? ? H46 BJ5 83 BJ5 H47 H47 H 0 1 N N N 2.784 -6.876 -26.431 ? ? ? H47 BJ5 84 BJ5 H48 H48 H 0 1 N N N 2.561 -5.357 -25.874 ? ? ? H48 BJ5 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 BJ5 O13 C14 DOUB N N 1 BJ5 C13 C14 SING N N 2 BJ5 C13 C12 SING N N 3 BJ5 C14 N12 SING N N 4 BJ5 C42 C43 SING N N 5 BJ5 C42 C41 SING N N 6 BJ5 C43 N44 SING N N 7 BJ5 C12 C11 SING N N 8 BJ5 N12 C15 SING N N 9 BJ5 C15 C16 SING N N 10 BJ5 C41 C40 SING N N 11 BJ5 C16 C17 SING N N 12 BJ5 C11 O12 DOUB N N 13 BJ5 C11 N11 SING N N 14 BJ5 C40 C39 SING N N 15 BJ5 C39 N11 SING N N 16 BJ5 O12 FE SING N N 17 BJ5 N11 O11 SING N N 18 BJ5 C17 C18 SING N N 19 BJ5 O32 FE SING N N 20 BJ5 O32 C31 DOUB N N 21 BJ5 O11 FE SING N N 22 BJ5 C18 C19 SING N N 23 BJ5 FE O21 SING N N 24 BJ5 FE O22 SING N N 25 BJ5 FE O31 SING N N 26 BJ5 C32 C31 SING N N 27 BJ5 C31 N31 SING N N 28 BJ5 O21 N21 SING N N 29 BJ5 O22 C21 DOUB N N 30 BJ5 N21 C19 SING N N 31 BJ5 N21 C21 SING N N 32 BJ5 C21 C22 SING N N 33 BJ5 N31 O31 SING N N 34 BJ5 N31 C29 SING N N 35 BJ5 C22 C23 SING N N 36 BJ5 C29 C28 SING N N 37 BJ5 C23 C24 SING N N 38 BJ5 C28 C27 SING N N 39 BJ5 C27 C26 SING N N 40 BJ5 C24 N22 SING N N 41 BJ5 C24 O23 DOUB N N 42 BJ5 N22 C25 SING N N 43 BJ5 C26 C25 SING N N 44 BJ5 C12 H2 SING N N 45 BJ5 C12 H3 SING N N 46 BJ5 C13 H4 SING N N 47 BJ5 C13 H5 SING N N 48 BJ5 N12 H6 SING N N 49 BJ5 C15 H7 SING N N 50 BJ5 C15 H8 SING N N 51 BJ5 C16 H9 SING N N 52 BJ5 C16 H10 SING N N 53 BJ5 C18 H11 SING N N 54 BJ5 C18 H12 SING N N 55 BJ5 C17 H13 SING N N 56 BJ5 C17 H14 SING N N 57 BJ5 C19 H15 SING N N 58 BJ5 C19 H16 SING N N 59 BJ5 C22 H18 SING N N 60 BJ5 C22 H19 SING N N 61 BJ5 C23 H20 SING N N 62 BJ5 C23 H21 SING N N 63 BJ5 N22 H22 SING N N 64 BJ5 C25 H23 SING N N 65 BJ5 C25 H24 SING N N 66 BJ5 C26 H25 SING N N 67 BJ5 C26 H26 SING N N 68 BJ5 C27 H27 SING N N 69 BJ5 C27 H28 SING N N 70 BJ5 C28 H29 SING N N 71 BJ5 C28 H30 SING N N 72 BJ5 C29 H31 SING N N 73 BJ5 C29 H32 SING N N 74 BJ5 C32 H34 SING N N 75 BJ5 C32 H35 SING N N 76 BJ5 C32 H36 SING N N 77 BJ5 C39 H37 SING N N 78 BJ5 C39 H38 SING N N 79 BJ5 C40 H39 SING N N 80 BJ5 C40 H40 SING N N 81 BJ5 C41 H41 SING N N 82 BJ5 C41 H42 SING N N 83 BJ5 C42 H43 SING N N 84 BJ5 C42 H44 SING N N 85 BJ5 C43 H45 SING N N 86 BJ5 C43 H46 SING N N 87 BJ5 N44 H47 SING N N 88 BJ5 N44 H48 SING N N 89 # # 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 BJ5 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" BJ5 InChIKey InChI 1.03 SRMBQCVUAVULDJ-UHFFFAOYSA-N BJ5 SMILES_CANONICAL CACTVS 3.385 "CC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@@]2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2" BJ5 SMILES CACTVS 3.385 "CC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2" BJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN" BJ5 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BJ5 "Create component" 2017-10-05 EBI BJ5 "Initial release" 2018-05-02 RCSB ##