data_WTB
# 
_chem_comp.id                                    WTB 
_chem_comp.name                                  "(2~{S})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-18 
_chem_comp.pdbx_modified_date                    2024-11-15 
_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                        429.489 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WTB 
_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        8P3K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
WTB C10 C1  C 0 1 N N N N N N -8.053  -7.613  4.295 -5.810 2.031  0.288  C10 WTB 1  
WTB C11 C2  C 0 1 N N N N N N -8.913  -7.678  3.029 -7.146 2.581  0.560  C11 WTB 2  
WTB C12 C3  C 0 1 N N N N N N -9.574  -6.642  2.624 -7.362 3.889  0.449  C12 WTB 3  
WTB C15 C4  C 0 1 N N S N N N -15.308 -7.659  4.652 1.173  -2.172 1.176  C15 WTB 4  
WTB C16 C5  C 0 1 N N N N N N -15.400 -8.783  5.317 1.715  -3.528 1.693  C16 WTB 5  
WTB C17 C6  C 0 1 N N N N N N -16.293 -8.465  6.542 0.432  -4.400 1.683  C17 WTB 6  
WTB C18 C7  C 0 1 N N N N N N -16.217 -6.915  6.703 -0.327 -3.886 0.441  C18 WTB 7  
WTB C19 C8  C 0 1 N N N N N N -16.426 -7.422  3.573 2.283  -1.365 0.554  C19 WTB 8  
WTB C21 C9  C 0 1 Y N N N N N -16.888 -9.934  2.875 3.747  0.510  0.586  C21 WTB 9  
WTB C22 C10 C 0 1 Y N N N N N -17.782 -10.728 3.613 3.753  1.879  0.809  C22 WTB 10 
WTB C23 C11 C 0 1 Y N N N N N -17.571 -12.107 3.722 4.711  2.674  0.199  C23 WTB 11 
WTB C03 C12 C 0 1 Y N N N N N -12.495 -5.618  5.968 -1.890 -0.890 -0.650 C03 WTB 12 
WTB C04 C13 C 0 1 Y N N N N N -11.409 -4.744  6.343 -1.960 0.356  -0.055 C04 WTB 13 
WTB C05 C14 C 0 1 Y N N N N N -10.109 -5.218  6.226 -3.185 0.888  0.295  C05 WTB 14 
WTB C06 C15 C 0 1 Y N N N N N -9.870  -6.527  5.751 -4.348 0.170  0.048  C06 WTB 15 
WTB C07 C16 C 0 1 Y N N N N N -10.924 -7.348  5.407 -4.274 -1.081 -0.550 C07 WTB 16 
WTB C08 C17 C 0 1 Y N N N N N -12.244 -6.859  5.513 -3.046 -1.605 -0.902 C08 WTB 17 
WTB C25 C18 C 0 1 N N N N N N -19.885 -12.905 4.029 5.734  4.774  -0.246 C25 WTB 18 
WTB C26 C19 C 0 1 Y N N N N N -16.468 -12.692 3.102 5.661  2.099  -0.633 C26 WTB 19 
WTB C27 C20 C 0 1 Y N N N N N -15.580 -11.905 2.380 5.654  0.735  -0.854 C27 WTB 20 
WTB C28 C21 C 0 1 Y N N N N N -15.798 -10.515 2.271 4.701  -0.060 -0.248 C28 WTB 21 
WTB N09 N1  N 0 1 N N N N N N -8.531  -7.062  5.601 -5.591 0.706  0.401  N09 WTB 22 
WTB N14 N2  N 0 1 N N N N N N -15.321 -6.516  5.842 0.167  -2.530 0.159  N14 WTB 23 
WTB N20 N3  N 0 1 N N N N N N -17.117 -8.496  2.774 2.786  -0.297 1.204  N20 WTB 24 
WTB O01 O1  O 0 1 N N N N N N -14.561 -4.367  7.242 -0.559 -2.430 -2.198 O01 WTB 25 
WTB O13 O2  O 0 1 N N N N N N -6.900  -8.056  4.206 -4.903 2.771  -0.043 O13 WTB 26 
WTB O24 O3  O 0 1 N N N N N N -18.508 -12.936 4.480 4.719  4.016  0.415  O24 WTB 27 
WTB O29 O4  O 0 1 N N N N N N -16.739 -6.283  3.349 2.726  -1.678 -0.531 O29 WTB 28 
WTB O30 O5  O 0 1 N N N N N N -14.560 -4.147  4.995 0.585  -0.474 -1.141 O30 WTB 29 
WTB S02 S1  S 0 1 N N N N N N -14.278 -5.115  6.041 -0.324 -1.566 -1.094 S02 WTB 30 
WTB H1  H1  H 0 1 N N N N N N -8.968  -8.599  2.468 -7.952 1.923  0.850  H1  WTB 31 
WTB H2  H2  H 0 1 N N N N N N -10.177 -6.702  1.730 -6.556 4.547  0.159  H2  WTB 32 
WTB H3  H3  H 0 1 N N N N N N -9.523  -5.718  3.180 -8.344 4.293  0.648  H3  WTB 33 
WTB H4  H4  H 0 1 N N N N N N -14.335 -7.575  4.145 0.707  -1.614 1.989  H4  WTB 34 
WTB H5  H5  H 0 1 N N N N N N -15.864 -9.562  4.694 2.467  -3.932 1.015  H5  WTB 35 
WTB H6  H6  H 0 1 N N N N N N -14.405 -9.120  5.643 2.113  -3.430 2.703  H6  WTB 36 
WTB H7  H7  H 0 1 N N N N N N -17.329 -8.785  6.359 0.683  -5.455 1.571  H7  WTB 37 
WTB H8  H8  H 0 1 N N N N N N -15.908 -8.967  7.442 -0.154 -4.236 2.588  H8  WTB 38 
WTB H9  H9  H 0 1 N N N N N N -15.911 -6.650  7.726 -0.130 -4.537 -0.410 H9  WTB 39 
WTB H10 H10 H 0 1 N N N N N N -17.193 -6.458  6.482 -1.397 -3.857 0.646  H10 WTB 40 
WTB H11 H11 H 0 1 N N N N N N -18.634 -10.273 4.097 3.012  2.325  1.456  H11 WTB 41 
WTB H12 H12 H 0 1 N N N N N N -11.603 -3.745  6.706 -1.055 0.914  0.137  H12 WTB 42 
WTB H13 H13 H 0 1 N N N N N N -9.278  -4.584  6.499 -3.239 1.861  0.760  H13 WTB 43 
WTB H14 H14 H 0 1 N N N N N N -10.741 -8.354  5.060 -5.177 -1.640 -0.747 H14 WTB 44 
WTB H15 H15 H 0 1 N N N N N N -13.069 -7.493  5.223 -2.988 -2.579 -1.367 H15 WTB 45 
WTB H16 H16 H 0 1 N N N N N N -20.495 -13.561 4.668 6.715  4.420  0.071  H16 WTB 46 
WTB H17 H17 H 0 1 N N N N N N -20.267 -11.875 4.089 5.635  4.651  -1.325 H17 WTB 47 
WTB H18 H18 H 0 1 N N N N N N -19.938 -13.255 2.988 5.627  5.827  0.011  H18 WTB 48 
WTB H19 H19 H 0 1 N N N N N N -16.304 -13.756 3.183 6.407  2.719  -1.109 H19 WTB 49 
WTB H20 H20 H 0 1 N N N N N N -14.723 -12.357 1.902 6.395  0.290  -1.502 H20 WTB 50 
WTB H21 H21 H 0 1 N N N N N N -15.105 -9.905  1.710 4.699  -1.126 -0.422 H21 WTB 51 
WTB H22 H22 H 0 1 N N N N N N -7.914  -7.063  6.388 -6.295 0.124  0.726  H22 WTB 52 
WTB H23 H23 H 0 1 N N N N N N -17.800 -8.194  2.109 2.481  -0.087 2.101  H23 WTB 53 
# 
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 
WTB C28 C27 DOUB Y N 1  
WTB C28 C21 SING Y N 2  
WTB C27 C26 SING Y N 3  
WTB C12 C11 DOUB N N 4  
WTB N20 C21 SING N N 5  
WTB N20 C19 SING N N 6  
WTB C21 C22 DOUB Y N 7  
WTB C11 C10 SING N N 8  
WTB C26 C23 DOUB Y N 9  
WTB O29 C19 DOUB N N 10 
WTB C19 C15 SING N N 11 
WTB C22 C23 SING Y N 12 
WTB C23 O24 SING N N 13 
WTB C25 O24 SING N N 14 
WTB O13 C10 DOUB N N 15 
WTB C10 N09 SING N N 16 
WTB C15 C16 SING N N 17 
WTB C15 N14 SING N N 18 
WTB O30 S02 DOUB N N 19 
WTB C16 C17 SING N N 20 
WTB C07 C08 DOUB Y N 21 
WTB C07 C06 SING Y N 22 
WTB C08 C03 SING Y N 23 
WTB N09 C06 SING N N 24 
WTB C06 C05 DOUB Y N 25 
WTB N14 S02 SING N N 26 
WTB N14 C18 SING N N 27 
WTB C03 S02 SING N N 28 
WTB C03 C04 DOUB Y N 29 
WTB S02 O01 DOUB N N 30 
WTB C05 C04 SING Y N 31 
WTB C17 C18 SING N N 32 
WTB C11 H1  SING N N 33 
WTB C12 H2  SING N N 34 
WTB C12 H3  SING N N 35 
WTB C15 H4  SING N N 36 
WTB C16 H5  SING N N 37 
WTB C16 H6  SING N N 38 
WTB C17 H7  SING N N 39 
WTB C17 H8  SING N N 40 
WTB C18 H9  SING N N 41 
WTB C18 H10 SING N N 42 
WTB C22 H11 SING N N 43 
WTB C04 H12 SING N N 44 
WTB C05 H13 SING N N 45 
WTB C07 H14 SING N N 46 
WTB C08 H15 SING N N 47 
WTB C25 H16 SING N N 48 
WTB C25 H17 SING N N 49 
WTB C25 H18 SING N N 50 
WTB C26 H19 SING N N 51 
WTB C27 H20 SING N N 52 
WTB C28 H21 SING N N 53 
WTB N09 H22 SING N N 54 
WTB N20 H23 SING N N 55 
# 
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 
WTB InChI            InChI                1.06  "InChI=1S/C21H23N3O5S/c1-3-20(25)22-15-9-11-18(12-10-15)30(27,28)24-13-5-8-19(24)21(26)23-16-6-4-7-17(14-16)29-2/h3-4,6-7,9-12,14,19H,1,5,8,13H2,2H3,(H,22,25)(H,23,26)/t19-/m0/s1" 
WTB InChIKey         InChI                1.06  NFMLSESUYLVCKE-IBGZPJMESA-N                                                                                                                                                         
WTB SMILES_CANONICAL CACTVS               3.385 "COc1cccc(NC(=O)[C@@H]2CCCN2[S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1"                                                                                                                      
WTB SMILES           CACTVS               3.385 "COc1cccc(NC(=O)[CH]2CCCN2[S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1"                                                                                                                        
WTB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C=C"                                                                                                                        
WTB SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)NC(=O)C2CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C=C"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           WTB 
_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})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WTB "Create component" 2023-05-18 PDBE 
WTB "Initial release"  2024-11-20 RCSB 
# 
