data_WKE
# 
_chem_comp.id                                    WKE 
_chem_comp.name                                  "(2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H20 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-17 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        292.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WKE 
_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        8P3B 
_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 
WKE C1  C1  C 0 1 N N R N N N 196.432 166.000 171.938 0.010  -1.695 0.607  C1  WKE 1  
WKE C2  C2  C 0 1 N N R N N N 198.185 167.549 171.971 2.357  -1.200 0.597  C2  WKE 2  
WKE C3  C3  C 0 1 N N R N N N 199.278 166.489 171.961 2.117  0.161  -0.061 C3  WKE 3  
WKE C4  C4  C 0 1 N N N N N N 201.693 166.845 171.811 4.333  1.155  -0.255 C4  WKE 4  
WKE C5  C5  C 0 1 N N N N N N 201.806 166.082 173.099 5.391  2.128  0.199  C5  WKE 5  
WKE C6  C6  C 0 1 N N S N N N 198.754 165.268 171.216 0.734  0.680  0.347  C6  WKE 6  
WKE C7  C7  C 0 1 N N S N N N 197.383 164.827 171.719 -0.324 -0.353 -0.051 C7  WKE 7  
WKE C8  C8  C 0 1 N N N N N N 196.496 162.664 171.048 -2.754 -0.333 -0.229 C8  WKE 8  
WKE C9  C9  C 0 1 N N R N N N 195.841 161.866 169.962 -4.111 0.131  0.236  C9  WKE 9  
WKE C10 C10 C 0 1 N N N N N N 194.507 162.505 169.598 -4.238 1.639  0.012  C10 WKE 10 
WKE N1  N1  N 0 1 N N N N N N 196.800 163.923 170.750 -1.643 0.098  0.400  N1  WKE 11 
WKE O1  O1  O 0 1 N N N N N N 202.673 167.316 171.258 4.550  0.416  -1.191 O1  WKE 12 
WKE O6  O2  O 0 1 N N N N N N 199.682 164.188 171.368 0.471  1.916  -0.321 O6  WKE 13 
WKE O3  O3  O 0 1 N N N N N N 196.727 162.163 172.136 -2.663 -1.095 -1.168 O3  WKE 14 
WKE O4  O4  O 0 1 N N N N N N 196.688 161.848 168.808 -5.126 -0.549 -0.506 O4  WKE 15 
WKE O5  O5  O 0 1 N N N N N N 193.881 161.744 168.559 -5.476 2.099  0.557  O5  WKE 16 
WKE N   N2  N 0 1 N N N N N N 200.471 166.980 171.299 3.145  1.107  0.380  N   WKE 17 
WKE C   C11 C 0 1 N N N N N N 195.177 165.545 172.674 -1.009 -2.747 0.166  C   WKE 18 
WKE O   O6  O 0 1 N N N N N N 197.071 167.029 172.691 1.321  -2.104 0.210  O   WKE 19 
WKE H1  H1  H 0 1 N N N N N N 196.134 166.392 170.954 -0.024 -1.587 1.691  H1  WKE 20 
WKE H2  H2  H 0 1 N N N N N N 197.879 167.710 170.927 2.353  -1.085 1.681  H2  WKE 21 
WKE H4  H4  H 0 1 N N N N N N 199.512 166.204 172.997 2.161  0.055  -1.145 H4  WKE 22 
WKE H5  H5  H 0 1 N N N N N N 202.860 166.041 173.410 6.275  2.022  -0.429 H5  WKE 23 
WKE H6  H6  H 0 1 N N N N N N 201.214 166.586 173.877 5.008  3.145  0.118  H6  WKE 24 
WKE H7  H7  H 0 1 N N N N N N 201.426 165.060 172.954 5.655  1.920  1.236  H7  WKE 25 
WKE H8  H8  H 0 1 N N N N N N 198.663 165.527 170.151 0.705  0.835  1.425  H8  WKE 26 
WKE H9  H9  H 0 1 N N N N N N 197.516 164.303 172.677 -0.330 -0.470 -1.135 H9  WKE 27 
WKE H10 H10 H 0 1 N N N N N N 195.662 160.841 170.320 -4.227 -0.090 1.297  H10 WKE 28 
WKE H11 H11 H 0 1 N N N N N N 194.677 163.534 169.248 -3.412 2.151  0.504  H11 WKE 29 
WKE H12 H12 H 0 1 N N N N N N 193.855 162.522 170.484 -4.211 1.851  -1.057 H12 WKE 30 
WKE H13 H13 H 0 1 N N N N N N 196.620 164.257 169.825 -1.716 0.707  1.151  H13 WKE 31 
WKE H14 H14 H 0 1 N N N N N N 200.537 164.459 171.056 1.104  2.617  -0.115 H14 WKE 32 
WKE H15 H15 H 0 1 N N N N N N 197.521 161.450 169.032 -5.084 -0.397 -1.460 H15 WKE 33 
WKE H16 H16 H 0 1 N N N N N N 193.049 162.142 168.332 -5.624 3.048  0.451  H16 WKE 34 
WKE H17 H17 H 0 1 N N N N N N 200.372 167.441 170.417 2.971  1.698  1.129  H17 WKE 35 
WKE H18 H18 H 0 1 N N N N N N 194.506 166.404 172.821 -0.770 -3.703 0.633  H18 WKE 36 
WKE H19 H19 H 0 1 N N N N N N 194.662 164.776 172.080 -2.008 -2.435 0.468  H19 WKE 37 
WKE H20 H20 H 0 1 N N N N N N 195.457 165.126 173.652 -0.974 -2.855 -0.918 H20 WKE 38 
WKE O2  O7  O 0 1 N Y N N N N 198.610 168.802 172.514 3.622  -1.716 0.177  O2  WKE 39 
WKE H3  H3  H 0 1 N N N N N N 197.887 169.418 172.493 3.840  -2.579 0.556  H3  WKE 40 
# 
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 
WKE O5  C10 SING N N 1  
WKE O4  C9  SING N N 2  
WKE C10 C9  SING N N 3  
WKE C9  C8  SING N N 4  
WKE N1  C8  SING N N 5  
WKE N1  C7  SING N N 6  
WKE C8  O3  DOUB N N 7  
WKE C6  O6  SING N N 8  
WKE C6  C7  SING N N 9  
WKE C6  C3  SING N N 10 
WKE O1  C4  DOUB N N 11 
WKE N   C4  SING N N 12 
WKE N   C3  SING N N 13 
WKE C7  C1  SING N N 14 
WKE C4  C5  SING N N 15 
WKE C1  C   SING N N 16 
WKE C1  O   SING N N 17 
WKE C3  C2  SING N N 18 
WKE C2  O   SING N N 19 
WKE C1  H1  SING N N 20 
WKE C2  H2  SING N N 21 
WKE C3  H4  SING N N 22 
WKE C5  H5  SING N N 23 
WKE C5  H6  SING N N 24 
WKE C5  H7  SING N N 25 
WKE C6  H8  SING N N 26 
WKE C7  H9  SING N N 27 
WKE C9  H10 SING N N 28 
WKE C10 H11 SING N N 29 
WKE C10 H12 SING N N 30 
WKE N1  H13 SING N N 31 
WKE O6  H14 SING N N 32 
WKE O4  H15 SING N N 33 
WKE O5  H16 SING N N 34 
WKE N   H17 SING N N 35 
WKE C   H18 SING N N 36 
WKE C   H19 SING N N 37 
WKE C   H20 SING N N 38 
WKE C2  O2  SING N N 39 
WKE O2  H3  SING N N 40 
# 
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 
WKE InChI            InChI                1.06  "InChI=1S/C11H20N2O7/c1-4-7(13-10(18)6(16)3-14)9(17)8(11(19)20-4)12-5(2)15/h4,6-9,11,14,16-17,19H,3H2,1-2H3,(H,12,15)(H,13,18)/t4-,6-,7-,8-,9+,11-/m1/s1" 
WKE InChIKey         InChI                1.06  ZAABMPWLDGVWSW-VQYCFQGSSA-N                                                                                                                               
WKE SMILES_CANONICAL CACTVS               3.385 "C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CO"                                                                                         
WKE SMILES           CACTVS               3.385 "C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1NC(=O)[CH](O)CO"                                                                                                  
WKE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C)O)NC(=O)[C@@H](CO)O"                                                                                      
WKE SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)O)NC(=O)C)O)NC(=O)C(CO)O"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           WKE 
_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~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WKE "Create component"   2023-05-17 PDBE 
WKE "Modify coordinates" 2023-06-21 PDBE 
WKE "Initial release"    2024-04-03 RCSB 
WKE "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WKE 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_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               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
