data_WMT
# 
_chem_comp.id                                    WMT 
_chem_comp.name                                  "(5~{S},6~{S},8~{R},11~{S})-8-fluoranyl-11-methyl-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7,13-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 F O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-09 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        372.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WMT 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        8QRC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
WMT C1  C1  C 0 1 N N N N N N -14.474 11.709 38.463 0.764  -3.324 -1.445 C1  WMT 1  
WMT C3  C2  C 0 1 N N N N N N -12.484 12.048 39.967 1.536  -2.420 0.784  C3  WMT 2  
WMT C4  C3  C 0 1 N N N N N N -11.537 11.412 40.974 2.502  -1.703 -0.153 C4  WMT 3  
WMT C5  C4  C 0 1 N N R N N N -11.190 12.305 42.150 3.431  -0.803 0.673  C5  WMT 4  
WMT C6  C5  C 0 1 N N N N N N -10.718 13.706 41.863 3.445  0.580  0.076  C6  WMT 5  
WMT C7  C6  C 0 1 N N S N N N -10.662 14.652 43.053 2.425  1.600  0.516  C7  WMT 6  
WMT C8  C7  C 0 1 N N S N N N -12.062 14.679 43.672 1.931  2.393  -0.695 C8  WMT 7  
WMT C11 C8  C 0 1 Y N N N N N -16.259 13.642 42.616 -2.261 0.952  0.310  C11 WMT 8  
WMT C12 C9  C 0 1 Y N N N N N -17.082 14.337 43.485 -3.480 1.604  0.320  C12 WMT 9  
WMT C13 C10 C 0 1 Y N N N N N -18.379 13.904 43.715 -4.661 0.882  0.195  C13 WMT 10 
WMT C14 C11 C 0 1 Y N N N N N -18.874 12.773 43.089 -4.627 -0.500 0.066  C14 WMT 11 
WMT C15 C12 C 0 1 Y N N N N N -18.055 12.076 42.223 -3.415 -1.169 0.055  C15 WMT 12 
WMT C16 C13 C 0 1 Y N N N N N -16.733 12.493 41.966 -2.217 -0.445 0.162  C16 WMT 13 
WMT C10 C14 C 0 1 N N N N N N -14.499 15.202 43.104 -0.594 2.306  -0.712 C10 WMT 14 
WMT C17 C15 C 0 1 N N N N N N -15.948 11.652 41.016 -0.916 -1.129 0.101  C17 WMT 15 
WMT C2  C16 C 0 1 N N S N N N -13.865 11.431 39.820 0.427  -3.144 0.034  C2  WMT 16 
WMT C9  C17 C 0 1 N N N N N N -13.049 15.432 42.755 0.639  3.126  -0.347 C9  WMT 17 
WMT F1  F1  F 0 1 N N N N N N -10.238 11.671 42.966 4.725  -1.334 0.653  F1  WMT 18 
WMT O1  O1  O 0 1 N N N N N N -10.428 14.087 40.749 4.276  0.872  -0.750 O1  WMT 19 
WMT O2  O2  O 0 1 N N N N N N -10.258 15.946 42.667 3.030  2.496  1.453  O2  WMT 20 
WMT O3  O3  O 0 1 N N N N N N -12.005 15.337 44.945 1.739  1.519  -1.805 O3  WMT 21 
WMT O4  O4  O 0 1 N N N N N N -14.983 14.058 42.389 -1.112 1.658  0.453  O4  WMT 22 
WMT O5  O5  O 0 1 N N N N N N -19.183 14.599 44.574 -5.852 1.531  0.200  O5  WMT 23 
WMT O6  O6  O 0 1 N N N N N N -18.560 10.972 41.622 -3.400 -2.520 -0.065 O6  WMT 24 
WMT O7  O7  O 0 1 N N N N N N -16.411 10.679 40.477 0.090  -0.453 0.001  O7  WMT 25 
WMT O8  O8  O 0 1 N N N N N N -14.693 12.074 40.845 -0.841 -2.464 0.177  O8  WMT 26 
WMT H1  H1  H 0 1 N N N N N N -15.469 11.244 38.405 1.678  -3.909 -1.540 H1  WMT 27 
WMT H2  H2  H 0 1 N N N N N N -14.568 12.795 38.319 -0.054 -3.845 -1.943 H2  WMT 28 
WMT H3  H3  H 0 1 N N N N N N -13.827 11.290 37.678 0.907  -2.347 -1.906 H3  WMT 29 
WMT H6  H4  H 0 1 N N N N N N -11.996 12.004 38.982 2.101  -3.152 1.377  H6  WMT 30 
WMT H5  H5  H 0 1 N N N N N N -12.622 13.099 40.261 1.102  -1.699 1.482  H5  WMT 31 
WMT H7  H6  H 0 1 N N N N N N -12.010 10.498 41.362 3.119  -2.428 -0.685 H7  WMT 32 
WMT H41 H7  H 0 1 N N N N N N -10.604 11.150 40.453 1.962  -1.078 -0.862 H41 WMT 33 
WMT H51 H8  H 0 1 N N N N N N -12.113 12.406 42.739 3.070  -0.756 1.698  H51 WMT 34 
WMT H8  H9  H 0 1 N N N N N N -9.961  14.242 43.795 1.586  1.094  0.990  H8  WMT 35 
WMT H10 H10 H 0 1 N N N N N N -12.415 13.645 43.796 2.696  3.134  -0.961 H10 WMT 36 
WMT H16 H11 H 0 1 N N N N N N -16.713 15.220 43.986 -3.515 2.679  0.425  H16 WMT 37 
WMT H18 H12 H 0 1 N N N N N N -19.885 12.441 43.275 -5.548 -1.056 -0.026 H18 WMT 38 
WMT H14 H13 H 0 1 N N N N N N -14.593 15.026 44.186 -1.365 2.981  -1.104 H14 WMT 39 
WMT H15 H14 H 0 1 N N N N N N -15.089 16.087 42.824 -0.368 1.565  -1.471 H15 WMT 40 
WMT H4  H15 H 0 1 N N N N N N -13.810 10.346 39.991 0.319  -4.151 0.477  H4  WMT 41 
WMT H12 H16 H 0 1 N N N N N N -12.840 16.509 42.831 0.624  3.346  0.724  H12 WMT 42 
WMT H13 H17 H 0 1 N N N N N N -12.884 15.099 41.720 0.611  4.077  -0.891 H13 WMT 43 
WMT H9  H18 H 0 1 N N N N N N -10.098 15.962 41.731 3.367  2.063  2.250  H9  WMT 44 
WMT H11 H19 H 0 1 N N N N N N -12.873 15.355 45.332 1.425  1.963  -2.605 H11 WMT 45 
WMT H17 H20 H 0 1 N N N N N N -20.033 14.178 44.623 -6.156 1.803  -0.677 H17 WMT 46 
WMT H19 H21 H 0 1 N N N N N N -17.901 10.590 41.054 -3.360 -2.834 -0.979 H19 WMT 47 
# 
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 
WMT C1  C2  SING N N 1  
WMT C2  C3  SING N N 2  
WMT C2  O8  SING N N 3  
WMT C3  C4  SING N N 4  
WMT C4  C5  SING N N 5  
WMT C5  F1  SING N N 6  
WMT C5  C6  SING N N 7  
WMT C6  O1  DOUB N N 8  
WMT C6  C7  SING N N 9  
WMT C7  O2  SING N N 10 
WMT C7  C8  SING N N 11 
WMT C8  O3  SING N N 12 
WMT C8  C9  SING N N 13 
WMT C9  C10 SING N N 14 
WMT C10 O4  SING N N 15 
WMT O4  C11 SING N N 16 
WMT C11 C12 SING Y N 17 
WMT C11 C16 DOUB Y N 18 
WMT C12 C13 DOUB Y N 19 
WMT C13 O5  SING N N 20 
WMT C13 C14 SING Y N 21 
WMT C14 C15 DOUB Y N 22 
WMT C15 O6  SING N N 23 
WMT C15 C16 SING Y N 24 
WMT C16 C17 SING N N 25 
WMT C17 O7  DOUB N N 26 
WMT C17 O8  SING N N 27 
WMT C1  H1  SING N N 28 
WMT C1  H2  SING N N 29 
WMT C1  H3  SING N N 30 
WMT C3  H6  SING N N 31 
WMT C3  H5  SING N N 32 
WMT C4  H7  SING N N 33 
WMT C4  H41 SING N N 34 
WMT C5  H51 SING N N 35 
WMT C7  H8  SING N N 36 
WMT C8  H10 SING N N 37 
WMT C12 H16 SING N N 38 
WMT C14 H18 SING N N 39 
WMT C10 H14 SING N N 40 
WMT C10 H15 SING N N 41 
WMT C2  H4  SING N N 42 
WMT C9  H12 SING N N 43 
WMT C9  H13 SING N N 44 
WMT O2  H9  SING N N 45 
WMT O3  H11 SING N N 46 
WMT O5  H17 SING N N 47 
WMT O6  H19 SING N N 48 
# 
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 
WMT InChI            InChI                1.06  "InChI=1S/C17H21FO8/c1-8-2-3-10(18)15(22)16(23)11(20)4-5-25-13-7-9(19)6-12(21)14(13)17(24)26-8/h6-8,10-11,16,19-21,23H,2-5H2,1H3/t8-,10-,11-,16?/m0/s1" 
WMT InChIKey         InChI                1.06  RAFSGSXRIXFFQA-UCAZMRISSA-N                                                                                                                             
WMT SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CC[C@@H](F)C(=O)[C@@H](O)[C@@H](O)CCOc2cc(O)cc(O)c2C(=O)O1"                                                                                     
WMT SMILES           CACTVS               3.385 "C[CH]1CC[CH](F)C(=O)[CH](O)[CH](O)CCOc2cc(O)cc(O)c2C(=O)O1"                                                                                            
WMT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CC[C@H](C(=O)[C@H]([C@H](CCOc2cc(cc(c2C(=O)O1)O)O)O)O)F"                                                                                        
WMT SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCC(C(=O)C(C(CCOc2cc(cc(c2C(=O)O1)O)O)O)O)F"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           WMT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(5~{S},6~{S},8~{R},11~{S})-8-fluoranyl-11-methyl-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7,13-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WMT "Create component" 2023-10-09 PDBE 
WMT "Modify PCM"       2024-09-27 PDBE 
WMT "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WMT 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C4 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
