data_HWS # _chem_comp.id HWS _chem_comp.name COPROGEN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H53 Fe N6 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "{5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-27 _chem_comp.pdbx_modified_date 2021-03-13 _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 821.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWS _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 6E4V _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 HWS C1 C1 C 0 1 N N N 35.267 2.142 25.279 ? ? ? C1 HWS 1 HWS C2 C2 C 0 1 N N S 34.919 2.665 26.638 ? ? ? C2 HWS 2 HWS C3 C3 C 0 1 N N N 33.454 3.127 26.619 ? ? ? C3 HWS 3 HWS C4 C4 C 0 1 N N N 33.108 4.341 27.473 ? ? ? C4 HWS 4 HWS C5 C5 C 0 1 N N N 31.641 4.727 27.266 ? ? ? C5 HWS 5 HWS N1 N1 N 0 1 N N R 31.598 5.333 25.950 ? ? ? N1 HWS 6 HWS C6 C6 C 0 1 N N N 30.880 4.889 24.901 ? ? ? C6 HWS 7 HWS O1 O1 O 0 1 N N N 34.734 1.131 24.875 ? ? ? O1 HWS 8 HWS N2 N2 N 0 1 N N N 35.812 3.696 27.122 ? ? ? N2 HWS 9 HWS O2 O2 O 0 1 N N N 32.295 6.363 25.764 ? ? ? O2 HWS 10 HWS O3 O3 O 0 1 N N N 30.974 5.665 23.656 ? ? ? O3 HWS 11 HWS C7 C7 C 0 1 N N N 36.921 4.086 26.513 ? ? ? C7 HWS 12 HWS C8 C8 C 0 1 N N S 37.119 3.734 25.074 ? ? ? C8 HWS 13 HWS C9 C9 C 0 1 N N N 37.138 5.012 24.248 ? ? ? C9 HWS 14 HWS C10 C10 C 0 1 N N N 35.883 5.195 23.413 ? ? ? C10 HWS 15 HWS C11 C11 C 0 1 N N N 35.723 6.666 23.054 ? ? ? C11 HWS 16 HWS O4 O4 O 0 1 N N N 37.775 4.720 27.095 ? ? ? O4 HWS 17 HWS N3 N3 N 0 1 N N N 36.141 2.811 24.543 ? ? ? N3 HWS 18 HWS C12 C12 C 0 1 N N N 29.123 3.390 22.901 ? ? ? C12 HWS 19 HWS C13 C13 C 0 1 N N N 29.322 2.974 24.316 ? ? ? C13 HWS 20 HWS C14 C14 C 0 1 N N N 28.605 1.737 24.796 ? ? ? C14 HWS 21 HWS C15 C15 C 0 1 N N N 27.149 1.835 24.370 ? ? ? C15 HWS 22 HWS O5 O5 O 0 1 N N N 26.396 2.300 25.486 ? ? ? O5 HWS 23 HWS C16 C16 C 0 1 N N N 30.082 3.665 25.172 ? ? ? C16 HWS 24 HWS FE FE1 FE 0 0 N N N 31.801 7.241 24.224 ? ? ? FE HWS 25 HWS N4 N4 N 0 1 N N S 34.317 7.046 23.113 ? ? ? N4 HWS 26 HWS C17 C17 C 0 1 N N N 33.525 7.158 22.079 ? ? ? C17 HWS 27 HWS C18 C18 C 0 1 N N N 34.064 7.542 20.770 ? ? ? C18 HWS 28 HWS C19 C19 C 0 1 N N N 33.275 8.091 19.852 ? ? ? C19 HWS 29 HWS C20 C20 C 0 1 N N N 33.869 8.496 18.535 ? ? ? C20 HWS 30 HWS C21 C21 C 0 1 N N N 33.325 9.860 18.121 ? ? ? C21 HWS 31 HWS O6 O6 O 0 1 N N N 33.968 10.954 18.773 ? ? ? O6 HWS 32 HWS O7 O7 O 0 1 N N N 33.695 7.275 24.195 ? ? ? O7 HWS 33 HWS O8 O8 O 0 1 N N N 32.147 6.957 22.430 ? ? ? O8 HWS 34 HWS C23 C22 C 0 1 N N N 33.216 11.902 19.585 ? ? ? C23 HWS 35 HWS C24 C23 C 0 1 N N S 33.518 12.171 21.026 ? ? ? C24 HWS 36 HWS C25 C24 C 0 1 N N N 32.584 11.414 21.952 ? ? ? C25 HWS 37 HWS C26 C25 C 0 1 N N N 32.402 12.144 23.271 ? ? ? C26 HWS 38 HWS C27 C26 C 0 1 N N N 32.557 11.179 24.431 ? ? ? C27 HWS 39 HWS N5 N5 N 0 1 N N R 31.800 9.989 24.073 ? ? ? N5 HWS 40 HWS C28 C27 C 0 1 N N N 30.516 9.763 24.242 ? ? ? C28 HWS 41 HWS C29 C28 C 0 1 N N N 29.372 10.702 24.153 ? ? ? C29 HWS 42 HWS C30 C29 C 0 1 N N N 28.832 11.095 22.993 ? ? ? C30 HWS 43 HWS C31 C30 C 0 1 N N N 27.639 12.034 23.005 ? ? ? C31 HWS 44 HWS C32 C31 C 0 1 N N N 28.021 13.501 23.105 ? ? ? C32 HWS 45 HWS O9 O9 O 0 1 N N N 29.286 13.733 22.491 ? ? ? O9 HWS 46 HWS O10 O10 O 0 1 N N N 32.316 12.517 19.055 ? ? ? O10 HWS 47 HWS O11 O11 O 0 1 N N N 32.358 8.943 23.623 ? ? ? O11 HWS 48 HWS O12 O12 O 0 1 N N N 30.342 8.380 24.526 ? ? ? O12 HWS 49 HWS C33 C32 C 0 1 N N N 29.377 10.586 21.696 ? ? ? C33 HWS 50 HWS N6 N6 N 0 1 N N N 33.396 13.588 21.299 ? ? ? N6 HWS 51 HWS C34 C33 C 0 1 N N N 34.393 14.444 21.117 ? ? ? C34 HWS 52 HWS O13 O13 O 0 1 N N N 35.388 14.154 20.485 ? ? ? O13 HWS 53 HWS C35 C34 C 0 1 N N N 34.207 15.799 21.727 ? ? ? C35 HWS 54 HWS H1 H1 H 0 1 N N N 34.975 1.817 27.337 ? ? ? H1 HWS 55 HWS H2 H2 H 0 1 N N N 33.194 3.367 25.578 ? ? ? H2 HWS 56 HWS H3 H3 H 0 1 N N N 32.835 2.287 26.967 ? ? ? H3 HWS 57 HWS H4 H4 H 0 1 N N N 33.275 4.100 28.533 ? ? ? H4 HWS 58 HWS H5 H5 H 0 1 N N N 33.751 5.185 27.183 ? ? ? H5 HWS 59 HWS H6 H6 H 0 1 N N N 31.318 5.445 28.034 ? ? ? H6 HWS 60 HWS H7 H7 H 0 1 N N N 30.997 3.836 27.303 ? ? ? H7 HWS 61 HWS H9 H9 H 0 1 N N N 35.573 4.148 27.981 ? ? ? H9 HWS 62 HWS H10 H10 H 0 1 N N N 38.113 3.271 24.980 ? ? ? H10 HWS 63 HWS H11 H11 H 0 1 N N N 38.007 4.981 23.574 ? ? ? H11 HWS 64 HWS H12 H12 H 0 1 N N N 37.234 5.869 24.930 ? ? ? H12 HWS 65 HWS H13 H13 H 0 1 N N N 35.007 4.861 23.989 ? ? ? H13 HWS 66 HWS H14 H14 H 0 1 N N N 35.965 4.599 22.492 ? ? ? H14 HWS 67 HWS H15 H15 H 0 1 N N N 36.103 6.835 22.036 ? ? ? H15 HWS 68 HWS H16 H16 H 0 1 N N N 36.296 7.279 23.766 ? ? ? H16 HWS 69 HWS H17 H17 H 0 1 N N N 36.123 2.668 23.553 ? ? ? H17 HWS 70 HWS H18 H18 H 0 1 N N N 29.705 4.302 22.701 ? ? ? H18 HWS 71 HWS H19 H19 H 0 1 N N N 29.460 2.585 22.231 ? ? ? H19 HWS 72 HWS H20 H20 H 0 1 N N N 28.056 3.591 22.725 ? ? ? H20 HWS 73 HWS H21 H21 H 0 1 N N N 29.064 0.843 24.348 ? ? ? H21 HWS 74 HWS H22 H22 H 0 1 N N N 28.668 1.672 25.892 ? ? ? H22 HWS 75 HWS H23 H23 H 0 1 N N N 27.051 2.542 23.533 ? ? ? H23 HWS 76 HWS H24 H24 H 0 1 N N N 26.783 0.845 24.059 ? ? ? H24 HWS 77 HWS H25 H25 H 0 1 N N N 25.480 2.370 25.244 ? ? ? H25 HWS 78 HWS H26 H26 H 0 1 N N N 30.121 3.288 26.183 ? ? ? H26 HWS 79 HWS H28 H28 H 0 1 N N N 35.109 7.378 20.551 ? ? ? H28 HWS 80 HWS H30 H30 H 0 1 N N N 33.605 7.750 17.771 ? ? ? H30 HWS 81 HWS H31 H31 H 0 1 N N N 34.963 8.553 18.630 ? ? ? H31 HWS 82 HWS H32 H32 H 0 1 N N N 33.461 9.974 17.035 ? ? ? H32 HWS 83 HWS H33 H33 H 0 1 N N N 32.252 9.894 18.361 ? ? ? H33 HWS 84 HWS H34 H34 H 0 1 N N N 34.549 11.849 21.235 ? ? ? H34 HWS 85 HWS H35 H35 H 0 1 N N N 31.604 11.307 21.464 ? ? ? H35 HWS 86 HWS H36 H36 H 0 1 N N N 33.006 10.417 22.149 ? ? ? H36 HWS 87 HWS H37 H37 H 0 1 N N N 33.160 12.937 23.355 ? ? ? H37 HWS 88 HWS H38 H38 H 0 1 N N N 31.398 12.592 23.303 ? ? ? H38 HWS 89 HWS H39 H39 H 0 1 N N N 33.618 10.926 24.578 ? ? ? H39 HWS 90 HWS H40 H40 H 0 1 N N N 32.155 11.624 25.353 ? ? ? H40 HWS 91 HWS H42 H42 H 0 1 N N N 28.953 11.088 25.070 ? ? ? H42 HWS 92 HWS H43 H43 H 0 1 N N N 27.070 11.885 22.075 ? ? ? H43 HWS 93 HWS H44 H44 H 0 1 N N N 27.005 11.780 23.867 ? ? ? H44 HWS 94 HWS H45 H45 H 0 1 N N N 28.076 13.789 24.165 ? ? ? H45 HWS 95 HWS H46 H46 H 0 1 N N N 27.257 14.109 22.599 ? ? ? H46 HWS 96 HWS H47 H47 H 0 1 N N N 29.509 14.654 22.562 ? ? ? H47 HWS 97 HWS H48 H48 H 0 1 N N N 30.234 9.924 21.892 ? ? ? H48 HWS 98 HWS H49 H49 H 0 1 N N N 28.594 10.025 21.165 ? ? ? H49 HWS 99 HWS H50 H50 H 0 1 N N N 29.704 11.435 21.077 ? ? ? H50 HWS 100 HWS H51 H51 H 0 1 N N N 32.523 13.936 21.639 ? ? ? H51 HWS 101 HWS H52 H52 H 0 1 N N N 35.083 16.426 21.504 ? ? ? H52 HWS 102 HWS H53 H53 H 0 1 N N N 33.305 16.269 21.309 ? ? ? H53 HWS 103 HWS H54 H54 H 0 1 N N N 34.096 15.698 22.817 ? ? ? H54 HWS 104 HWS C22 C35 C 0 1 N N N ? ? ? ? ? ? C22 HWS 105 HWS H8 H8 H 0 1 N N N ? ? ? ? ? ? H8 HWS 106 HWS H27 H27 H 0 1 N N N ? ? ? ? ? ? H27 HWS 107 HWS H29 H29 H 0 1 N N N ? ? ? ? ? ? H29 HWS 108 # # 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 HWS C21 C20 SING N N 1 HWS C21 O6 SING N N 2 HWS C20 C19 SING N N 3 HWS O6 C23 SING N N 4 HWS O10 C23 DOUB N N 5 HWS C23 C24 SING N N 6 HWS C19 C18 DOUB N E 7 HWS O13 C34 DOUB N N 8 HWS C18 C17 SING N N 9 HWS C24 N6 SING N N 10 HWS C24 C25 SING N N 11 HWS C34 N6 SING N N 12 HWS C34 C35 SING N N 13 HWS C33 C30 SING N N 14 HWS C25 C26 SING N N 15 HWS C17 O8 DOUB N N 16 HWS C17 N4 SING N N 17 HWS O8 FE SING N N 18 HWS O9 C32 SING N N 19 HWS C12 C13 SING N N 20 HWS C30 C31 SING N N 21 HWS C30 C29 DOUB N E 22 HWS C31 C32 SING N N 23 HWS C11 N4 SING N N 24 HWS C11 C10 SING N N 25 HWS N4 O7 SING N N 26 HWS C26 C27 SING N N 27 HWS C10 C9 SING N N 28 HWS O11 N5 SING N N 29 HWS O11 FE SING N N 30 HWS O3 FE SING N N 31 HWS O3 C6 DOUB N N 32 HWS N5 C28 SING N N 33 HWS N5 C27 SING N N 34 HWS C29 C28 SING N N 35 HWS O7 FE SING N N 36 HWS FE O12 SING N N 37 HWS FE O2 SING N N 38 HWS C28 O12 DOUB N N 39 HWS C9 C8 SING N N 40 HWS C13 C14 SING N N 41 HWS C13 C16 DOUB N E 42 HWS C15 C14 SING N N 43 HWS C15 O5 SING N N 44 HWS N3 C8 SING N N 45 HWS N3 C1 SING N N 46 HWS O1 C1 DOUB N N 47 HWS C6 C16 SING N N 48 HWS C6 N1 SING N N 49 HWS C8 C7 SING N N 50 HWS C1 C2 SING N N 51 HWS O2 N1 SING N N 52 HWS N1 C5 SING N N 53 HWS C7 O4 DOUB N N 54 HWS C7 N2 SING N N 55 HWS C3 C2 SING N N 56 HWS C3 C4 SING N N 57 HWS C2 N2 SING N N 58 HWS C5 C4 SING N N 59 HWS C2 H1 SING N N 60 HWS C3 H2 SING N N 61 HWS C3 H3 SING N N 62 HWS C4 H4 SING N N 63 HWS C4 H5 SING N N 64 HWS C5 H6 SING N N 65 HWS C5 H7 SING N N 66 HWS N2 H9 SING N N 67 HWS C8 H10 SING N N 68 HWS C9 H11 SING N N 69 HWS C9 H12 SING N N 70 HWS C10 H13 SING N N 71 HWS C10 H14 SING N N 72 HWS C11 H15 SING N N 73 HWS C11 H16 SING N N 74 HWS N3 H17 SING N N 75 HWS C12 H18 SING N N 76 HWS C12 H19 SING N N 77 HWS C12 H20 SING N N 78 HWS C14 H21 SING N N 79 HWS C14 H22 SING N N 80 HWS C15 H23 SING N N 81 HWS C15 H24 SING N N 82 HWS O5 H25 SING N N 83 HWS C16 H26 SING N N 84 HWS C18 H28 SING N N 85 HWS C20 H30 SING N N 86 HWS C20 H31 SING N N 87 HWS C21 H32 SING N N 88 HWS C21 H33 SING N N 89 HWS C24 H34 SING N N 90 HWS C25 H35 SING N N 91 HWS C25 H36 SING N N 92 HWS C26 H37 SING N N 93 HWS C26 H38 SING N N 94 HWS C27 H39 SING N N 95 HWS C27 H40 SING N N 96 HWS C29 H42 SING N N 97 HWS C31 H43 SING N N 98 HWS C31 H44 SING N N 99 HWS C32 H45 SING N N 100 HWS C32 H46 SING N N 101 HWS O9 H47 SING N N 102 HWS C33 H48 SING N N 103 HWS C33 H49 SING N N 104 HWS C33 H50 SING N N 105 HWS N6 H51 SING N N 106 HWS C35 H52 SING N N 107 HWS C35 H53 SING N N 108 HWS C35 H54 SING N N 109 HWS C19 C22 SING N N 110 HWS C22 H8 SING N N 111 HWS C22 H27 SING N N 112 HWS C22 H29 SING N N 113 # # 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 HWS SMILES ACDLabs 12.01 "C6(C1NC(=O)C(CCCN3O[Fe]245(ON(CCC1)C(\C=C(/C)CCO)=O2)O=C(N(CCCC(C(OCCC(=CC3=O4)C)=O)NC(C)=O)O5)[C@H]=C(CCO)C)N6)=O" HWS InChI InChI 1.03 "InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1" HWS InChIKey InChI 1.03 FQIVLXIUJLOKPL-DWZMLRRXSA-N HWS SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1CCC[N@@](O[Fe]2O[N@](CCC[C@@H]3NC(=O)[C@H](CCC[N@](O2)C(=O)/C=C(C)/CCOC1=O)NC3=O)C(=O)\C=C(/C)CCO)C(=O)/C=C(C)/CCO" HWS SMILES CACTVS 3.385 "CC(=O)N[CH]1CCC[N](O[Fe]2O[N](CCC[CH]3NC(=O)[CH](CCC[N](O2)C(=O)C=C(C)CCOC1=O)NC3=O)C(=O)C=C(C)CCO)C(=O)C=C(C)CCO" HWS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C/1=C\C2=O[Fe]345(O=C(N(O3)CCC[C@H]6C(=O)N[C@@H](CCCN2O4)C(=O)N6)/C=C(\C)/CCO)O=C(N(O5)CCC[C@@H](C(=O)OCC1)NC(=O)C)/C=C(\C)/CCO" HWS SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC2=O[Fe]345(O=C(N(O3)CCCC6C(=O)NC(CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCCC(C(=O)OCC1)NC(=O)C)C=C(C)CCO" # _pdbx_chem_comp_identifier.comp_id HWS _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 "{5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}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 HWS "Create component" 2018-07-27 RCSB HWS "Modify formula" 2018-07-27 RCSB HWS "Initial release" 2019-04-10 RCSB HWS "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HWS _pdbx_chem_comp_synonyms.name "{5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##