data_WGB
# 
_chem_comp.id                                    WGB 
_chem_comp.name                                  "(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H13 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2023-10-03 
_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                        225.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WGB 
_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        8WM0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
WGB OXT OXT O 0  1 N Y N Y N Y -1.188 2.066  -2.763 4.295  1.487  -0.468 OXT WGB 1  
WGB O   O   O 0  1 N N N Y N Y -3.067 2.294  -1.592 4.458  -0.426 0.625  O   WGB 2  
WGB O03 O03 O 0  1 N N N N N N 0.743  6.449  3.666  -4.568 -1.038 0.233  O03 WGB 3  
WGB O04 O04 O 0  1 N N N N N N -1.083 7.325  2.817  -4.602 0.775  -0.846 O04 WGB 4  
WGB N   N   N 0  1 N N N Y Y N 0.229  0.987  -0.772 2.101  -1.407 -0.187 N   WGB 5  
WGB N02 N02 N -1 1 N N N N N N -0.312 6.375  3.018  -3.993 -0.051 -0.189 N02 WGB 6  
WGB C01 C01 C 0  1 N N N N N N -1.761 1.227  0.804  1.474  0.698  0.897  C01 WGB 7  
WGB CA  CA  C 0  1 N N S Y N N -1.249 0.926  -0.622 2.306  0.047  -0.210 CA  WGB 8  
WGB C04 C04 C 0  1 Y N N N N N -0.186 2.731  2.108  -0.678 1.438  -0.145 C04 WGB 9  
WGB C05 C05 C 0  1 Y N N N N N -2.217 3.685  1.209  -0.641 -0.624 1.094  C05 WGB 10 
WGB C   C   C 0  1 N N N Y N Y -1.931 1.847  -1.651 3.765  0.352  0.013  C   WGB 11 
WGB C07 C07 C 0  1 Y N N N N N 0.169  3.971  2.642  -2.016 1.265  -0.415 C07 WGB 12 
WGB C08 C08 C 0  1 Y N N N N N -1.871 4.931  1.737  -1.977 -0.822 0.826  C08 WGB 13 
WGB C09 C09 C 0  1 Y N N N N N -0.676 5.068  2.454  -2.685 0.127  0.069  C09 WGB 14 
WGB H01 H01 H 0  1 N N N N N N -1.365 0.449  1.473  1.721  0.239  1.854  H01 WGB 15 
WGB H02 H02 H 0  1 N N N N N N -2.859 1.170  0.785  1.694  1.765  0.938  H02 WGB 16 
WGB HA  H03 H 0  1 N N N Y N N -1.561 -0.102 -0.860 1.997  0.443  -1.177 H03 WGB 17 
WGB H   H04 H 0  1 N Y N Y Y N 0.453  0.923  -1.744 2.663  -1.840 0.530  H04 WGB 18 
WGB H05 H05 H 0  1 N N N N N N 0.465  1.882  2.254  -0.162 2.311  -0.516 H05 WGB 19 
WGB H06 H06 H 0  1 N N N N N N -3.141 3.575  0.660  -0.096 -1.352 1.676  H06 WGB 20 
WGB H07 H07 H 0  1 N N N N N N 1.089  4.082  3.196  -2.551 2.000  -0.998 H07 WGB 21 
WGB H08 H08 H 0  1 N N N N N N -2.520 5.782  1.593  -2.480 -1.704 1.196  H08 WGB 22 
WGB H09 H09 H 0  1 N N N N N N 2.002  0.017  -0.215 2.204  -3.074 -1.462 H09 WGB 23 
WGB H10 H10 H 0  1 N N N N N N 0.687  -0.020 1.008  1.718  -1.553 -2.248 H10 WGB 24 
WGB H11 H11 H 0  1 N N N N N N 0.581  -1.055 -0.457 3.415  -1.808 -1.776 H11 WGB 25 
WGB C03 C03 C 0  1 Y N N N N N -1.378 2.574  1.384  0.009  0.498  0.607  C03 WGB 26 
WGB C10 C10 C 0  1 N N N N N N 0.917  -0.083 -0.066 2.377  -1.998 -1.503 C10 WGB 27 
WGB HXT H1  H 0  1 N Y N Y N Y -1.693 2.574  -3.387 5.235  1.639  -0.299 H1  WGB 28 
WGB H03 H2  H 0  1 N N N N N N 0.862  7.338  3.978  -5.508 -1.123 0.021  H2  WGB 29 
# 
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 
WGB OXT C   SING N N 1  
WGB O   C   DOUB N N 2  
WGB O03 N02 SING N N 3  
WGB O04 N02 DOUB N N 4  
WGB N   CA  SING N N 5  
WGB N   C10 SING N N 6  
WGB N   H   SING N N 7  
WGB N02 C09 SING N N 8  
WGB C01 CA  SING N N 9  
WGB C01 C03 SING N N 10 
WGB C01 H02 SING N N 11 
WGB C01 H01 SING N N 12 
WGB CA  C   SING N N 13 
WGB CA  HA  SING N N 14 
WGB C03 C05 DOUB Y N 15 
WGB C03 C04 SING Y N 16 
WGB C04 C07 DOUB Y N 17 
WGB C04 H05 SING N N 18 
WGB C05 C08 SING Y N 19 
WGB C05 H06 SING N N 20 
WGB C07 C09 SING Y N 21 
WGB C07 H07 SING N N 22 
WGB C08 C09 DOUB Y N 23 
WGB C08 H08 SING N N 24 
WGB C10 H09 SING N N 25 
WGB C10 H10 SING N N 26 
WGB C10 H11 SING N N 27 
WGB OXT HXT SING N N 28 
WGB O03 H03 SING N N 29 
# 
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 
WGB InChI            InChI                1.06  "InChI=1S/C10H13N2O4/c1-11-9(10(13)14)6-7-2-4-8(5-3-7)12(15)16/h2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16)/q-1/t9-/m0/s1" 
WGB InChIKey         InChI                1.06  WJFGDHYNMQDFBH-VIFPVBQESA-N                                                                                         
WGB SMILES_CANONICAL CACTVS               3.385 "CN[C@@H](Cc1ccc(cc1)[N-](O)=O)C(O)=O"                                                                              
WGB SMILES           CACTVS               3.385 "CN[CH](Cc1ccc(cc1)[N-](O)=O)C(O)=O"                                                                                
WGB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN[C@@H](Cc1ccc(cc1)[N-](=O)O)C(=O)O"                                                                              
WGB SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(Cc1ccc(cc1)[N-](=O)O)C(=O)O"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           WGB 
_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})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)azanuidyl]phenyl]propanoic 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 
WGB "Create component" 2023-10-03 PDBJ 
WGB "Modify backbone"  2023-11-03 PDBE 
WGB "Initial release"  2024-03-27 RCSB 
WGB "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 WGB PHE Methylation "Named protein modification" "Amino-acid backbone"   "Any position" ? ? ? ? 
2 WGB PHE Nitration   "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
# 
