data_WD6
# 
_chem_comp.id                                    WD6 
_chem_comp.name                                  "2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H30 Cl2 F N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-02 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        622.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WD6 
_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        8UDY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
WD6 C1  C1  C  0 1 N N N N N N -11.439 13.711 67.141 1.753  0.675  -0.567 C1  WD6 1  
WD6 C2  C2  C  0 1 N N R N N N -10.997 12.091 68.920 -0.537 0.431  0.230  C2  WD6 2  
WD6 C3  C3  C  0 1 N N N N N N -10.660 12.357 70.387 -0.560 1.163  1.573  C3  WD6 3  
WD6 C4  C4  C  0 1 Y N N N N N -11.778 13.222 70.949 0.344  2.366  1.505  C4  WD6 4  
WD6 C5  C5  C  0 1 Y N N N N N -12.922 12.641 71.493 -0.133 3.562  0.996  C5  WD6 5  
WD6 C6  C6  C  0 1 Y N N N N N -13.931 13.444 71.991 0.697  4.666  0.933  C6  WD6 6  
WD6 C9  C7  C  0 1 Y N N N N N -11.643 14.605 70.898 1.648  2.278  1.956  C9  WD6 7  
WD6 C10 C8  C  0 1 N N N N N N -10.179 10.883 68.484 -1.533 -0.700 0.257  C10 WD6 8  
WD6 C11 C9  C  0 1 N N S N N N -10.012 8.464  68.168 -3.807 -1.543 0.491  C11 WD6 9  
WD6 C14 C10 C  0 1 Y N N N N N -9.444  6.914  71.013 -1.530 -2.033 2.819  C14 WD6 10 
WD6 C15 C11 C  0 1 Y N N N N N -9.330  7.070  72.393 -0.309 -2.612 3.112  C15 WD6 11 
WD6 C16 C12 C  0 1 Y N N N N N -10.329 7.723  73.108 -0.079 -3.940 2.793  C16 WD6 12 
WD6 C17 C13 C  0 1 Y N N N N N -11.441 8.219  72.440 -1.073 -4.686 2.182  C17 WD6 13 
WD6 C18 C14 C  0 1 Y N N N N N -11.555 8.062  71.063 -2.292 -4.105 1.891  C18 WD6 14 
WD6 C19 C15 C  0 1 N N N N N N -9.991  8.329  66.645 -5.193 -1.011 0.120  C19 WD6 15 
WD6 C12 C16 C  0 1 N N N N N N -10.685 7.255  68.826 -3.853 -2.148 1.896  C12 WD6 16 
WD6 C13 C17 C  0 1 Y N N N N N -10.558 7.412  70.345 -2.522 -2.780 2.214  C13 WD6 17 
WD6 C20 C18 C  0 1 N N N N N N -9.153  7.116  66.237 -5.179 -0.526 -1.307 C20 WD6 18 
WD6 C21 C19 C  0 1 N N N N N N -9.023  4.828  65.470 -6.284 0.459  -3.242 C21 WD6 19 
WD6 C22 C20 C  0 1 N N N N N N -9.833  4.087  64.414 -7.617 0.970  -3.600 C22 WD6 20 
WD6 C23 C21 C  0 1 N N N N N N -10.461 3.496  63.548 -8.680 1.378  -3.885 C23 WD6 21 
WD6 C24 C22 C  0 1 N N R N N N -10.965 14.914 66.323 3.133  0.123  -0.815 C24 WD6 22 
WD6 C25 C23 C  0 1 N N N N N N -11.134 14.631 64.833 3.125  -0.713 -2.096 C25 WD6 23 
WD6 C26 C24 C  0 1 Y N N N N N -10.312 13.402 64.442 4.472  -1.365 -2.279 C26 WD6 24 
WD6 C27 C25 C  0 1 Y N N N N N -10.895 12.413 63.669 4.752  -2.581 -1.653 C27 WD6 25 
WD6 C28 C26 C  0 1 N N N N N N -12.342 12.578 63.234 3.761  -3.214 -0.835 C28 WD6 26 
WD6 C29 C27 C  0 1 Y N N N N N -10.176 11.283 63.282 6.002  -3.178 -1.828 C29 WD6 27 
WD6 C30 C28 C  0 1 Y N N N N N -8.856  11.142 63.687 6.951  -2.563 -2.617 C30 WD6 28 
WD6 C31 C29 C  0 1 Y N N N N N -8.265  12.136 64.472 6.668  -1.358 -3.234 C31 WD6 29 
WD6 C32 C30 C  0 1 Y N N N N N -8.990  13.258 64.854 5.429  -0.764 -3.070 C32 WD6 30 
WD6 C7  C31 C  0 1 Y N N N N N -13.802 14.822 71.942 2.004  4.576  1.380  C7  WD6 31 
WD6 C8  C32 C  0 1 Y N N N N N -12.661 15.407 71.396 2.477  3.382  1.894  C8  WD6 32 
WD6 CL1 CL1 CL 0 0 N N N N N N -13.151 10.926 71.565 -1.772 3.674  0.436  CL1 WD6 33 
WD6 CL2 CL2 CL 0 0 N N N N N N -15.094 15.784 72.566 3.046  5.962  1.301  CL2 WD6 34 
WD6 F1  F1  F  0 1 N N N N N N -10.230 7.879  74.447 1.113  -4.506 3.079  F1  WD6 35 
WD6 N1  N1  N  0 1 N N N N N N -10.643 13.237 68.103 0.805  -0.105 -0.012 N1  WD6 36 
WD6 N2  N2  N  0 1 N N N N N N -10.730 9.670  68.549 -2.839 -0.443 0.465  N2  WD6 37 
WD6 N3  N3  N  0 1 N N N N N N -9.770  5.992  65.877 -6.298 -0.012 -1.855 N3  WD6 38 
WD6 N4  N4  N  0 1 N N N N N N -11.718 16.110 66.674 4.085  1.233  -0.961 N4  WD6 39 
WD6 N5  N5  N  0 1 N N N N N N -13.398 12.707 62.925 2.974  -3.716 -0.186 N5  WD6 40 
WD6 O1  O1  O  0 1 N N N N N N -12.493 13.211 66.905 1.496  1.823  -0.863 O1  WD6 41 
WD6 O2  O2  O  0 1 N N N N N N -7.965  7.183  66.238 -4.161 -0.599 -1.962 O2  WD6 42 
WD6 O3  O3  O  0 1 N N N N N N -9.065  11.035 68.106 -1.158 -1.842 0.091  O3  WD6 43 
WD6 H1  H1  H  0 1 N N N N N N -12.069 11.864 68.825 -0.799 1.126  -0.568 H1  WD6 44 
WD6 H2  H2  H  0 1 N N N N N N -10.602 11.408 70.940 -1.578 1.485  1.794  H2  WD6 45 
WD6 H3  H3  H  0 1 N N N N N N -9.698  12.885 70.464 -0.213 0.491  2.358  H3  WD6 46 
WD6 H4  H4  H  0 1 N N N N N N -14.817 12.998 72.417 0.326  5.599  0.536  H4  WD6 47 
WD6 H5  H5  H  0 1 N N N N N N -10.755 15.051 70.475 2.018  1.346  2.357  H5  WD6 48 
WD6 H6  H6  H  0 1 N N N N N N -8.974  8.525  68.528 -3.507 -2.308 -0.225 H6  WD6 49 
WD6 H7  H7  H  0 1 N N N N N N -8.667  6.406  70.461 -1.709 -0.998 3.068  H7  WD6 50 
WD6 H8  H8  H  0 1 N N N N N N -8.464  6.683  72.909 0.465  -2.029 3.589  H8  WD6 51 
WD6 H9  H9  H  0 1 N N N N N N -12.218 8.727  72.991 -0.894 -5.721 1.933  H9  WD6 52 
WD6 H10 H10 H  0 1 N N N N N N -12.423 8.447  70.549 -3.067 -4.687 1.413  H10 WD6 53 
WD6 H11 H11 H  0 1 N N N N N N -9.554  9.238  66.205 -5.928 -1.809 0.225  H11 WD6 54 
WD6 H12 H12 H  0 1 N N N N N N -11.020 8.201  66.277 -5.455 -0.185 0.781  H12 WD6 55 
WD6 H13 H13 H  0 1 N N N N N N -11.747 7.218  68.542 -4.066 -1.364 2.623  H13 WD6 56 
WD6 H14 H14 H  0 1 N N N N N N -10.187 6.329  68.503 -4.635 -2.906 1.939  H14 WD6 57 
WD6 H15 H15 H  0 1 N N N N N N -8.854  4.173  66.337 -6.022 -0.367 -3.904 H15 WD6 58 
WD6 H16 H16 H  0 1 N N N N N N -8.055  5.136  65.048 -5.549 1.257  -3.348 H16 WD6 59 
WD6 H17 H17 H  0 1 N N N N N N -11.006 2.983  62.797 -9.631 1.742  -4.140 H17 WD6 60 
WD6 H18 H18 H  0 1 N N N N N N -9.897  15.078 66.530 3.431  -0.503 0.026  H18 WD6 61 
WD6 H19 H19 H  0 1 N N N N N N -10.788 15.501 64.255 2.356  -1.482 -2.023 H19 WD6 62 
WD6 H20 H20 H  0 1 N N N N N N -12.196 14.444 64.615 2.914  -0.069 -2.950 H20 WD6 63 
WD6 H21 H21 H  0 1 N N N N N N -10.642 10.524 62.672 6.225  -4.118 -1.346 H21 WD6 64 
WD6 H22 H22 H  0 1 N N N N N N -8.289  10.270 63.397 7.919  -3.024 -2.753 H22 WD6 65 
WD6 H23 H23 H  0 1 N N N N N N -7.236  12.031 64.784 7.415  -0.881 -3.851 H23 WD6 66 
WD6 H24 H24 H  0 1 N N N N N N -8.529  14.017 65.469 5.212  0.175  -3.558 H24 WD6 67 
WD6 H25 H25 H  0 1 N N N N N N -12.569 16.482 71.360 3.496  3.312  2.247  H25 WD6 68 
WD6 H26 H26 H  0 1 N N N N N N -9.767  13.690 68.267 1.011  -1.022 0.229  H26 WD6 69 
WD6 H27 H27 H  0 1 N N N N N N -11.673 9.587  68.872 -3.139 0.470  0.598  H27 WD6 70 
WD6 H28 H28 H  0 1 N N N N N N -10.769 5.955  65.889 -7.112 0.045  -1.331 H28 WD6 71 
WD6 H29 H29 H  0 1 N N N N N N -11.609 16.298 67.650 5.028  0.889  -1.064 H29 WD6 72 
WD6 H30 H30 H  0 1 N N N N N N -11.376 16.886 66.145 3.830  1.828  -1.735 H30 WD6 73 
# 
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 
WD6 N5  C28 TRIP N N 1  
WD6 C28 C27 SING N N 2  
WD6 C29 C27 DOUB Y N 3  
WD6 C29 C30 SING Y N 4  
WD6 C23 C22 TRIP N N 5  
WD6 C27 C26 SING Y N 6  
WD6 C30 C31 DOUB Y N 7  
WD6 C22 C21 SING N N 8  
WD6 C26 C25 SING N N 9  
WD6 C26 C32 DOUB Y N 10 
WD6 C31 C32 SING Y N 11 
WD6 C25 C24 SING N N 12 
WD6 C21 N3  SING N N 13 
WD6 N3  C20 SING N N 14 
WD6 C20 O2  DOUB N N 15 
WD6 C20 C19 SING N N 16 
WD6 C24 N4  SING N N 17 
WD6 C24 C1  SING N N 18 
WD6 C19 C11 SING N N 19 
WD6 O1  C1  DOUB N N 20 
WD6 C1  N1  SING N N 21 
WD6 N1  C2  SING N N 22 
WD6 O3  C10 DOUB N N 23 
WD6 C11 N2  SING N N 24 
WD6 C11 C12 SING N N 25 
WD6 C10 N2  SING N N 26 
WD6 C10 C2  SING N N 27 
WD6 C12 C13 SING N N 28 
WD6 C2  C3  SING N N 29 
WD6 C13 C14 DOUB Y N 30 
WD6 C13 C18 SING Y N 31 
WD6 C3  C4  SING N N 32 
WD6 C9  C4  DOUB Y N 33 
WD6 C9  C8  SING Y N 34 
WD6 C4  C5  SING Y N 35 
WD6 C14 C15 SING Y N 36 
WD6 C18 C17 DOUB Y N 37 
WD6 C8  C7  DOUB Y N 38 
WD6 C5  CL1 SING N N 39 
WD6 C5  C6  DOUB Y N 40 
WD6 C7  C6  SING Y N 41 
WD6 C7  CL2 SING N N 42 
WD6 C15 C16 DOUB Y N 43 
WD6 C17 C16 SING Y N 44 
WD6 C16 F1  SING N N 45 
WD6 C2  H1  SING N N 46 
WD6 C3  H2  SING N N 47 
WD6 C3  H3  SING N N 48 
WD6 C6  H4  SING N N 49 
WD6 C9  H5  SING N N 50 
WD6 C11 H6  SING N N 51 
WD6 C14 H7  SING N N 52 
WD6 C15 H8  SING N N 53 
WD6 C17 H9  SING N N 54 
WD6 C18 H10 SING N N 55 
WD6 C19 H11 SING N N 56 
WD6 C19 H12 SING N N 57 
WD6 C12 H13 SING N N 58 
WD6 C12 H14 SING N N 59 
WD6 C21 H15 SING N N 60 
WD6 C21 H16 SING N N 61 
WD6 C23 H17 SING N N 62 
WD6 C24 H18 SING N N 63 
WD6 C25 H19 SING N N 64 
WD6 C25 H20 SING N N 65 
WD6 C29 H21 SING N N 66 
WD6 C30 H22 SING N N 67 
WD6 C31 H23 SING N N 68 
WD6 C32 H24 SING N N 69 
WD6 C8  H25 SING N N 70 
WD6 N1  H26 SING N N 71 
WD6 N2  H27 SING N N 72 
WD6 N3  H28 SING N N 73 
WD6 N4  H29 SING N N 74 
WD6 N4  H30 SING N N 75 
# 
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 
WD6 SMILES           ACDLabs              12.01 "Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCC#C"                                                                                                                                                                    
WD6 InChI            InChI                1.06  "InChI=1S/C32H30Cl2FN5O3/c1-2-13-38-30(41)18-26(14-20-7-11-25(35)12-8-20)39-32(43)29(16-22-9-10-24(33)17-27(22)34)40-31(42)28(37)15-21-5-3-4-6-23(21)19-36/h1,3-12,17,26,28-29H,13-16,18,37H2,(H,38,41)(H,39,43)(H,40,42)/t26-,28+,29+/m0/s1" 
WD6 InChIKey         InChI                1.06  MOLWDJQRPLMKDR-WIIGKZCBSA-N                                                                                                                                                                                                                   
WD6 SMILES_CANONICAL CACTVS               3.385 "N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCC#C)Cc3ccc(F)cc3"                                                                                                                                                        
WD6 SMILES           CACTVS               3.385 "N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCC#C)Cc3ccc(F)cc3"                                                                                                                                                           
WD6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N"                                                                                                                                                      
WD6 SMILES           "OpenEye OEToolkits" 2.0.7 "C#CCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N"                                                                                                                                                                    
# 
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 
WD6 "SYSTEMATIC NAME" ACDLabs              12.01 "2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide"                                    
WD6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-[[(2~{R})-2-[[(2~{R})-2-azanyl-3-(2-cyanophenyl)propanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-(4-fluorophenyl)-~{N}-prop-2-ynyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WD6 "Create component" 2023-10-02 RCSB 
WD6 "Initial release"  2025-01-15 RCSB 
# 
