data_WGN
# 
_chem_comp.id                                    WGN 
_chem_comp.name                                  "(2S,3R)-3-dodecylsulfanyl-2-methyl-butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H34 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-04 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        302.516 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WGN 
_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        8QOO 
_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 
WGN C11 C1  C 0 1 N N N N N N 3.596  12.812 8.665  7.512   -0.499 -0.340 C11 WGN 1  
WGN C12 C2  C 0 1 N N S N N N 3.423  14.289 8.339  6.365   0.476  -0.284 C12 WGN 2  
WGN C13 C3  C 0 1 N N N N N N 3.477  15.102 9.626  6.572   1.441  0.885  C13 WGN 3  
WGN C21 C4  C 0 1 N N N N N N -0.973 20.431 7.330  -2.778  -0.391 -0.019 C21 WGN 4  
WGN C14 C5  C 0 1 N N R N N N 2.100  14.488 7.558  5.054   -0.289 -0.088 C14 WGN 5  
WGN C17 C6  C 0 1 N N N N N N -0.483 15.461 8.198  2.216   -0.224 -0.071 C17 WGN 6  
WGN C18 C7  C 0 1 N N N N N N 0.126  16.849 8.265  0.937   0.614  -0.127 C18 WGN 7  
WGN C19 C8  C 0 1 N N N N N N -0.844 17.971 7.952  -0.281  -0.308 -0.045 C19 WGN 8  
WGN C20 C9  C 0 1 N N N N N N -0.177 19.144 7.267  -1.560  0.531  -0.101 C20 WGN 9  
WGN C15 C10 C 0 1 N N N N N N 1.929  13.612 6.319  5.066   -0.978 1.278  C15 WGN 10 
WGN C22 C11 C 0 1 N N N N N N -0.212 21.548 8.012  -4.057  0.447  -0.076 C22 WGN 11 
WGN C23 C12 C 0 1 N N N N N N -0.979 22.847 8.104  -5.275  -0.475 0.006  C23 WGN 12 
WGN C24 C13 C 0 1 N N N N N N -0.112 24.015 8.513  -6.554  0.364  -0.050 C24 WGN 13 
WGN C25 C14 C 0 1 N N N N N N 0.673  23.756 9.779  -7.772  -0.558 0.032  C25 WGN 14 
WGN C26 C15 C 0 1 N N N N N N 1.684  24.838 10.104 -9.051  0.280  -0.024 C26 WGN 15 
WGN C27 C16 C 0 1 N N N N N N 2.519  24.494 11.311 -10.269 -0.642 0.058  C27 WGN 16 
WGN C28 C17 C 0 1 N N N N N N 1.680  23.907 12.421 -11.548 0.197  0.002  C28 WGN 17 
WGN O29 O1  O 0 1 N N N N N N 2.944  12.267 9.550  7.303   -1.684 -0.233 O29 WGN 18 
WGN S16 S1  S 0 1 N N N N N N 0.724  14.216 8.721  3.660   0.869  -0.168 S16 WGN 19 
WGN H2  H2  H 0 1 N N N N N N 4.255  14.604 7.692  6.320   1.039  -1.217 H2  WGN 20 
WGN H3  H3  H 0 1 N N N N N N 4.435  14.921 10.135 7.505   1.986  0.745  H3  WGN 21 
WGN H4  H4  H 0 1 N N N N N N 3.385  16.172 9.388  5.742   2.147  0.925  H4  WGN 22 
WGN H5  H5  H 0 1 N N N N N N 2.649  14.801 10.285 6.616   0.879  1.817  H5  WGN 23 
WGN H6  H6  H 0 1 N N N N N N -1.218 20.745 6.305  -2.763  -1.088 -0.857 H6  WGN 24 
WGN H7  H7  H 0 1 N N N N N N -1.902 20.245 7.888  -2.750  -0.948 0.917  H7  WGN 25 
WGN H8  H8  H 0 1 N N N N N N 2.029  15.544 7.257  4.950   -1.038 -0.872 H8  WGN 26 
WGN H9  H9  H 0 1 N N N N N N -1.359 15.417 8.861  2.244   -0.781 0.865  H9  WGN 27 
WGN H10 H10 H 0 1 N N N N N N -0.795 15.252 7.164  2.230   -0.921 -0.909 H10 WGN 28 
WGN H11 H11 H 0 1 N N N N N N 0.954  16.897 7.542  0.923   1.311  0.711  H11 WGN 29 
WGN H12 H12 H 0 1 N N N N N N 0.517  17.005 9.281  0.909   1.171  -1.064 H12 WGN 30 
WGN H13 H13 H 0 1 N N N N N N -1.293 18.321 8.893  -0.266  -1.005 -0.883 H13 WGN 31 
WGN H14 H14 H 0 1 N N N N N N -1.633 17.581 7.293  -0.253  -0.864 0.891  H14 WGN 32 
WGN H15 H15 H 0 1 N N N N N N -0.023 18.884 6.209  -1.588  1.088  -1.038 H15 WGN 33 
WGN H16 H16 H 0 1 N N N N N N 0.797  19.316 7.748  -1.574  1.228  0.736  H16 WGN 34 
WGN H17 H17 H 0 1 N N N N N N 0.962  13.833 5.844  4.133   -1.523 1.418  H17 WGN 35 
WGN H18 H18 H 0 1 N N N N N N 2.743  13.819 5.608  5.904   -1.674 1.327  H18 WGN 36 
WGN H19 H19 H 0 1 N N N N N N 1.959  12.552 6.612  5.171   -0.229 2.063  H19 WGN 37 
WGN H20 H20 H 0 1 N N N N N N 0.040  21.222 9.032  -4.071  1.144  0.762  H20 WGN 38 
WGN H21 H21 H 0 1 N N N N N N 0.713  21.732 7.446  -4.085  1.004  -1.012 H21 WGN 39 
WGN H22 H22 H 0 1 N N N N N N -1.420 23.065 7.120  -5.260  -1.172 -0.831 H22 WGN 40 
WGN H23 H23 H 0 1 N N N N N N -1.782 22.729 8.847  -5.247  -1.032 0.943  H23 WGN 41 
WGN H24 H24 H 0 1 N N N N N N 0.597  24.227 7.699  -6.568  1.061  0.788  H24 WGN 42 
WGN H25 H25 H 0 1 N N N N N N -0.758 24.891 8.674  -6.582  0.921  -0.987 H25 WGN 43 
WGN H26 H26 H 0 1 N N N N N N -0.035 23.680 10.617 -7.757  -1.255 -0.806 H26 WGN 44 
WGN H27 H27 H 0 1 N N N N N N 1.210  22.803 9.665  -7.744  -1.115 0.969  H27 WGN 45 
WGN H28 H28 H 0 1 N N N N N N 2.350  24.972 9.239  -9.065  0.977  0.814  H28 WGN 46 
WGN H29 H29 H 0 1 N N N N N N 1.146  25.777 10.301 -9.079  0.837  -0.961 H29 WGN 47 
WGN H30 H30 H 0 1 N N N N N N 3.285  23.761 11.017 -10.254 -1.339 -0.780 H30 WGN 48 
WGN H31 H31 H 0 1 N N N N N N 3.008  25.408 11.679 -10.241 -1.199 0.994  H31 WGN 49 
WGN H32 H32 H 0 1 N N N N N N 2.323  23.670 13.281 -11.562 0.893  0.840  H32 WGN 50 
WGN H33 H33 H 0 1 N N N N N N 0.914  24.635 12.726 -11.576 0.753  -0.935 H33 WGN 51 
WGN H34 H34 H 0 1 N N N N N N 1.191  22.988 12.064 -12.415 -0.460 0.060  H34 WGN 52 
WGN O1  O2  O 0 1 N N N N N N 4.486  12.169 7.921  8.766   -0.051 -0.514 O1  WGN 53 
WGN H1  H1  H 0 1 N N N N N N 4.522  11.258 8.187  9.468   -0.715 -0.547 H1  WGN 54 
# 
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 
WGN C15 C14 SING N N 1  
WGN C20 C21 SING N N 2  
WGN C20 C19 SING N N 3  
WGN C21 C22 SING N N 4  
WGN C14 C12 SING N N 5  
WGN C14 S16 SING N N 6  
WGN C19 C18 SING N N 7  
WGN C22 C23 SING N N 8  
WGN C23 C24 SING N N 9  
WGN C17 C18 SING N N 10 
WGN C17 S16 SING N N 11 
WGN C12 C11 SING N N 12 
WGN C12 C13 SING N N 13 
WGN C24 C25 SING N N 14 
WGN C11 O29 DOUB N N 15 
WGN C25 C26 SING N N 16 
WGN C26 C27 SING N N 17 
WGN C27 C28 SING N N 18 
WGN C12 H2  SING N N 19 
WGN C13 H3  SING N N 20 
WGN C13 H4  SING N N 21 
WGN C13 H5  SING N N 22 
WGN C21 H6  SING N N 23 
WGN C21 H7  SING N N 24 
WGN C14 H8  SING N N 25 
WGN C17 H9  SING N N 26 
WGN C17 H10 SING N N 27 
WGN C18 H11 SING N N 28 
WGN C18 H12 SING N N 29 
WGN C19 H13 SING N N 30 
WGN C19 H14 SING N N 31 
WGN C20 H15 SING N N 32 
WGN C20 H16 SING N N 33 
WGN C15 H17 SING N N 34 
WGN C15 H18 SING N N 35 
WGN C15 H19 SING N N 36 
WGN C22 H20 SING N N 37 
WGN C22 H21 SING N N 38 
WGN C23 H22 SING N N 39 
WGN C23 H23 SING N N 40 
WGN C24 H24 SING N N 41 
WGN C24 H25 SING N N 42 
WGN C25 H26 SING N N 43 
WGN C25 H27 SING N N 44 
WGN C26 H28 SING N N 45 
WGN C26 H29 SING N N 46 
WGN C27 H30 SING N N 47 
WGN C27 H31 SING N N 48 
WGN C28 H32 SING N N 49 
WGN C28 H33 SING N N 50 
WGN C28 H34 SING N N 51 
WGN C11 O1  SING N N 52 
WGN O1  H1  SING N N 53 
# 
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 
WGN InChI            InChI                1.06  "InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-16(3)15(2)17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/t15-,16-/m1/s1" 
WGN InChIKey         InChI                1.06  YKCSGXHNGYGGRC-HZPDHXFCSA-N                                                                                            
WGN SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCS[C@H](C)[C@@H](C)C(O)=O"                                                                                 
WGN SMILES           CACTVS               3.385 "CCCCCCCCCCCCS[CH](C)[CH](C)C(O)=O"                                                                                    
WGN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCS[C@H](C)[C@@H](C)C(=O)O"                                                                                 
WGN SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCSC(C)C(C)C(=O)O"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           WGN 
_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        "(2~{S},3~{R})-3-dodecylsulfanyl-2-methyl-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WGN "Create component"   2023-10-04 PDBE 
WGN "Modify coordinates" 2023-10-11 PDBE 
WGN "Modify PCM"         2024-09-27 PDBE 
WGN "Initial release"    2024-10-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WGN 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Lipid/lipid-like 
_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               C11 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
