data_WDE
# 
_chem_comp.id                                    WDE 
_chem_comp.name                                  "3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-12 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        340.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WDE 
_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        7FZ1 
_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 
WDE C11 C1  C 0 1 N N N 5.845 8.910  18.837 -0.244 0.053  -0.497 C11 WDE 1  
WDE C15 C2  C 0 1 Y N N 5.869 8.103  21.189 0.945  -2.001 -0.169 C15 WDE 2  
WDE C16 C3  C 0 1 Y N N 6.763 7.975  22.327 1.829  -2.963 -0.643 C16 WDE 3  
WDE C17 C4  C 0 1 Y N N 6.410 7.225  23.383 2.219  -4.004 0.176  C17 WDE 4  
WDE C18 C5  C 0 1 Y N N 5.123 6.561  23.352 1.731  -4.090 1.467  C18 WDE 5  
WDE C19 C6  C 0 1 Y N N 4.305 6.663  22.303 0.851  -3.135 1.942  C19 WDE 6  
WDE C20 C7  C 0 1 Y N N 4.692 7.487  21.167 0.456  -2.091 1.128  C20 WDE 7  
WDE C21 C8  C 0 1 N N N 7.334 5.753  16.689 3.082  2.356  0.289  C21 WDE 8  
WDE C22 C9  C 0 1 N N N 6.398 5.478  15.534 4.512  2.159  -0.143 C22 WDE 9  
WDE C1  C10 C 0 1 Y N N 4.975 9.671  15.673 -2.545 2.133  0.577  C1  WDE 10 
WDE C2  C11 C 0 1 Y N N 4.616 10.334 14.505 -3.697 2.797  0.942  C2  WDE 11 
WDE C3  C12 C 0 1 Y N N 4.699 11.714 14.396 -4.935 2.209  0.739  C3  WDE 12 
WDE C4  C13 C 0 1 Y N N 5.134 12.492 15.452 -5.032 0.955  0.171  C4  WDE 13 
WDE C5  C14 C 0 1 Y N N 5.489 11.855 16.621 -3.882 0.271  -0.204 C5  WDE 14 
WDE C6  C15 C 0 1 Y N N 5.438 10.424 16.745 -2.631 0.869  0.003  C6  WDE 15 
WDE N7  N1  N 0 1 N N N 5.938 12.383 17.816 -3.676 -0.973 -0.784 N7  WDE 16 
WDE C8  C16 C 0 1 N N N 6.121 11.432 18.732 -2.366 -1.209 -0.961 C8  WDE 17 
WDE C9  C17 C 0 1 N N N 5.826 10.146 18.127 -1.629 -0.099 -0.492 C9  WDE 18 
WDE O10 O1  O 0 1 N N N 6.480 11.633 19.921 -1.888 -2.220 -1.449 O10 WDE 19 
WDE N12 N2  N 0 1 N N N 6.284 8.964  20.152 0.553  -0.943 -0.994 N12 WDE 20 
WDE S13 S1  S 0 1 N N N 5.650 7.358  18.091 0.482  1.531  0.130  S13 WDE 21 
WDE C14 C18 C 0 1 N N N 7.242 7.142  17.240 2.220  1.223  -0.272 C14 WDE 22 
WDE O23 O2  O 0 1 N N N 6.061 4.276  15.278 4.831  1.160  -0.743 O23 WDE 23 
WDE O24 O3  O 0 1 N N N 5.983 6.453  14.842 5.433  3.095  0.139  O24 WDE 24 
WDE H33 H1  H 0 1 N N N 7.715 8.485  22.323 2.210  -2.896 -1.651 H33 WDE 25 
WDE H34 H2  H 0 1 N N N 7.068 7.120  24.233 2.906  -4.752 -0.192 H34 WDE 26 
WDE H35 H3  H 0 1 N N N 4.817 5.967  24.201 2.037  -4.905 2.105  H35 WDE 27 
WDE H36 H4  H 0 1 N N N 3.361 6.137  22.297 0.471  -3.205 2.951  H36 WDE 28 
WDE H37 H5  H 0 1 N N N 4.032 7.596  20.319 -0.231 -1.345 1.500  H37 WDE 29 
WDE H39 H6  H 0 1 N N N 8.365 5.587  16.344 3.027  2.349  1.378  H39 WDE 30 
WDE H38 H7  H 0 1 N N N 7.100 5.045  17.498 2.716  3.311  -0.088 H38 WDE 31 
WDE H25 H8  H 0 1 N N N 4.896 8.596  15.745 -1.580 2.594  0.731  H25 WDE 32 
WDE H26 H9  H 0 1 N N N 4.263 9.760  13.661 -3.635 3.779  1.388  H26 WDE 33 
WDE H27 H10 H 0 1 N N N 4.418 12.190 13.468 -5.832 2.736  1.028  H27 WDE 34 
WDE H28 H11 H 0 1 N N N 5.194 13.567 15.364 -6.002 0.505  0.017  H28 WDE 35 
WDE H29 H12 H 0 1 N N N 6.105 13.356 17.974 -4.384 -1.590 -1.028 H29 WDE 36 
WDE H30 H13 H 0 1 N N N 6.950 9.673  20.384 0.844  -0.915 -1.919 H30 WDE 37 
WDE H31 H14 H 0 1 N N N 7.318 7.868  16.417 2.340  1.177  -1.354 H31 WDE 38 
WDE H32 H15 H 0 1 N N N 8.063 7.308  17.953 2.532  0.276  0.169  H32 WDE 39 
WDE H1  H16 H 0 1 N N N 5.416 6.132  14.150 6.337  2.925  -0.159 H1  WDE 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 
WDE C1  C2  DOUB Y N 1  
WDE C2  C3  SING Y N 2  
WDE C3  C4  DOUB Y N 3  
WDE C4  C5  SING Y N 4  
WDE C1  C6  SING Y N 5  
WDE C5  C6  DOUB Y N 6  
WDE C5  N7  SING N N 7  
WDE N7  C8  SING N N 8  
WDE C6  C9  SING N N 9  
WDE C8  C9  SING N N 10 
WDE C8  O10 DOUB N N 11 
WDE C9  C11 DOUB N E 12 
WDE C11 N12 SING N N 13 
WDE C11 S13 SING N N 14 
WDE S13 C14 SING N N 15 
WDE N12 C15 SING N N 16 
WDE C15 C16 DOUB Y N 17 
WDE C16 C17 SING Y N 18 
WDE C17 C18 DOUB Y N 19 
WDE C18 C19 SING Y N 20 
WDE C15 C20 SING Y N 21 
WDE C19 C20 DOUB Y N 22 
WDE C14 C21 SING N N 23 
WDE C21 C22 SING N N 24 
WDE C22 O23 DOUB N N 25 
WDE C22 O24 SING N N 26 
WDE C16 H33 SING N N 27 
WDE C17 H34 SING N N 28 
WDE C18 H35 SING N N 29 
WDE C19 H36 SING N N 30 
WDE C20 H37 SING N N 31 
WDE C21 H39 SING N N 32 
WDE C21 H38 SING N N 33 
WDE C1  H25 SING N N 34 
WDE C2  H26 SING N N 35 
WDE C3  H27 SING N N 36 
WDE C4  H28 SING N N 37 
WDE N7  H29 SING N N 38 
WDE N12 H30 SING N N 39 
WDE C14 H31 SING N N 40 
WDE C14 H32 SING N N 41 
WDE O24 H1  SING N N 42 
# 
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 
WDE SMILES           ACDLabs              12.01 "O=C(O)CCSC(\Nc1ccccc1)=C1/c2ccccc2NC1=O"                                                                                                   
WDE InChI            InChI                1.06  "InChI=1S/C18H16N2O3S/c21-15(22)10-11-24-18(19-12-6-2-1-3-7-12)16-13-8-4-5-9-14(13)20-17(16)23/h1-9,19H,10-11H2,(H,20,23)(H,21,22)/b18-16+" 
WDE InChIKey         InChI                1.06  VLBFEZPJDMZRDQ-FBMGVBCBSA-N                                                                                                                 
WDE SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCSC(\Nc1ccccc1)=C/2C(=O)Nc3ccccc/23"                                                                                                
WDE SMILES           CACTVS               3.385 "OC(=O)CCSC(Nc1ccccc1)=C2C(=O)Nc3ccccc23"                                                                                                   
WDE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N/C(=C\2/c3ccccc3NC2=O)/SCCC(=O)O"                                                                                               
WDE SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=C2c3ccccc3NC2=O)SCCC(=O)O"                                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
WDE "SYSTEMATIC NAME" ACDLabs              12.01 "3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid"          
WDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)-phenylazanyl-methyl]sulfanylpropanoic 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 
WDE "Create component" 2023-05-12 RCSB 
WDE "Initial release"  2023-06-14 RCSB 
# 
