data_WBE
# 
_chem_comp.id                                    WBE 
_chem_comp.name                                  "2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H37 Cl2 F N10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-29 
_chem_comp.pdbx_modified_date                    2024-12-27 
_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                        723.627 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WBE 
_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        8UDM 
_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 
WBE C1  C1  C  0 1 N N N N N N 8.350  0.083   21.130 2.771   1.246  -0.403 C1  WBE 1  
WBE C2  C2  C  0 1 N N R N N N 8.622  -1.501  22.952 1.229   -0.165 0.850  C2  WBE 2  
WBE C3  C3  C  0 1 N N N N N N 8.788  -1.257  24.453 1.693   -0.050 2.303  C3  WBE 3  
WBE C4  C4  C  0 1 Y N N N N N 7.636  -0.357  24.973 2.193   1.347  2.562  C4  WBE 4  
WBE C5  C5  C  0 1 Y N N N N N 6.443  -0.925  25.421 1.302   2.348  2.907  C5  WBE 5  
WBE C6  C6  C  0 1 Y N N N N N 5.415  -0.119  25.883 1.761   3.631  3.145  C6  WBE 6  
WBE C9  C7  C  0 1 Y N N N N N 7.796  1.019   24.971 3.542   1.628  2.461  C9  WBE 7  
WBE N10 N1  N  0 1 N N N N N N 9.643  -15.758 17.193 -10.883 2.956  -3.398 N10 WBE 8  
WBE C11 C8  C  0 1 N N S N N N 9.756  -5.050  21.985 -1.056  -3.225 1.120  C11 WBE 9  
WBE C14 C9  C  0 1 Y N N N N N 9.890  -6.849  24.761 1.425   -5.294 0.478  C14 WBE 10 
WBE C16 C10 C  0 1 Y N N N N N 8.675  -6.236  26.748 3.714   -4.594 0.567  C16 WBE 11 
WBE C17 C11 C  0 1 Y N N N N N 7.675  -5.672  25.967 3.398   -3.687 1.563  C17 WBE 12 
WBE C19 C12 C  0 1 N N N N N N 10.021 -5.101  20.476 -2.529  -3.195 1.534  C19 WBE 13 
WBE C21 C13 C  0 1 N N N N N N 11.529 -8.177  18.679 -5.345  -1.164 -0.077 C21 WBE 14 
WBE C22 C14 C  0 1 N N N N N N 10.838 -9.542  18.952 -6.818  -1.134 0.336  C22 WBE 15 
WBE C23 C15 C  0 1 N N N N N N 9.546  -9.654  18.098 -7.587  -0.184 -0.584 C23 WBE 16 
WBE C24 C16 C  0 1 N N R N N N 8.856  1.326   20.353 3.951   1.424  -1.322 C24 WBE 17 
WBE C10 C17 C  0 1 N N N N N N 9.527  -2.687  22.587 0.616   -1.523 0.624  C10 WBE 18 
WBE C12 C18 C  0 1 N N N N N N 9.021  -6.313  22.438 -0.312  -4.266 1.958  C12 WBE 19 
WBE C13 C19 C  0 1 Y N N N N N 8.888  -6.285  23.979 1.109   -4.383 1.469  C13 WBE 20 
WBE C15 C20 C  0 1 Y N N N N N 9.781  -6.827  26.147 2.727   -5.402 0.028  C15 WBE 21 
WBE C18 C21 C  0 1 Y N N N N N 7.783  -5.701  24.583 2.095   -3.580 2.011  C18 WBE 22 
WBE C20 C22 C  0 1 N N N N N N 10.949 -6.285  20.111 -3.286  -2.259 0.627  C20 WBE 23 
WBE C25 C23 C  0 1 N N N N N N 8.858  0.998   18.844 3.512   1.186  -2.769 C25 WBE 24 
WBE C26 C24 C  0 1 Y N N N N N 9.698  -0.283  18.503 4.714   1.243  -3.675 C26 WBE 25 
WBE C27 C25 C  0 1 Y N N N N N 9.150  -1.256  17.685 5.496   0.102  -3.873 C27 WBE 26 
WBE C28 C26 C  0 1 N N N N N N 7.751  -1.047  17.147 5.158   -1.124 -3.215 C28 WBE 27 
WBE C29 C27 C  0 1 Y N N N N N 9.860  -2.406  17.335 6.608   0.163  -4.714 C29 WBE 28 
WBE C30 C28 C  0 1 Y N N N N N 11.137 -2.596  17.830 6.928   1.348  -5.345 C30 WBE 29 
WBE C31 C29 C  0 1 Y N N N N N 11.690 -1.625  18.657 6.149   2.474  -5.144 C31 WBE 30 
WBE C32 C30 C  0 1 Y N N N N N 10.980 -0.480  18.994 5.042   2.419  -4.316 C32 WBE 31 
WBE C33 C31 C  0 1 Y N N N N N 9.430  -12.171 17.723 -9.898  0.641  -0.883 C33 WBE 32 
WBE C34 C32 C  0 1 Y N N N N N 9.744  -14.298 17.196 -10.757 2.059  -2.346 C34 WBE 33 
WBE C7  C33 C  0 1 Y N N N N N 5.576  1.255   25.874 3.111   3.913  3.038  C7  WBE 34 
WBE C8  C34 C  0 1 Y N N N N N 6.762  1.830   25.425 4.002   2.910  2.699  C8  WBE 35 
WBE CL1 CL1 CL 0 0 N N N N N N 6.232  -2.633  25.415 -0.393  1.994  3.041  CL1 WBE 36 
WBE CL2 CL2 CL 0 0 N N N N N N 4.284  2.250   26.444 3.688   5.523  3.336  CL2 WBE 37 
WBE F1  F1  F  0 1 N N N N N N 8.565  -6.211  28.092 4.988   -4.699 0.128  F1  WBE 38 
WBE N1  N2  N  0 1 N N N N N N 9.028  -0.321  22.204 2.377   0.008  -0.044 N1  WBE 39 
WBE N2  N3  N  0 1 N N N N N N 8.959  -3.859  22.306 -0.460  -1.904 1.340  N2  WBE 40 
WBE N3  N4  N  0 1 N N N N N N 10.639 -7.047  19.064 -4.609  -2.073 0.804  N3  WBE 41 
WBE N4  N5  N  0 1 N N N N N N 8.096  2.525   20.611 4.475   2.789  -1.188 N4  WBE 42 
WBE N5  N6  N  0 1 N N N N N N 6.720  -0.902  16.759 4.890   -2.097 -2.694 N5  WBE 43 
WBE N6  N7  N  0 1 N N N N N N 8.932  -10.956 18.386 -8.998  -0.156 -0.188 N6  WBE 44 
WBE N7  N8  N  0 1 Y N N N N N 9.070  -13.453 18.039 -9.604  1.443  -1.949 N7  WBE 45 
WBE N8  N9  N  0 1 Y N N N N N 10.485 -13.567 16.397 -11.725 1.647  -1.564 N8  WBE 46 
WBE N9  N10 N  0 1 Y N N N N N 10.285 -12.218 16.730 -11.180 0.751  -0.635 N9  WBE 47 
WBE O1  O1  O  0 1 N N N N N N 7.352  -0.530  20.733 2.179   2.217  0.018  O1  WBE 48 
WBE O2  O2  O  0 1 N N N N N N 11.929 -6.505  20.746 -2.705  -1.674 -0.263 O2  WBE 49 
WBE O3  O3  O  0 1 N N N N N N 10.712 -2.553  22.594 1.091   -2.273 -0.203 O3  WBE 50 
WBE H1  H1  H  0 1 N N N N N N 7.575  -1.757  22.734 0.488   0.607  0.643  H1  WBE 51 
WBE H2  H2  H  0 1 N N N N N N 8.766  -2.220  24.984 0.858   -0.267 2.970  H2  WBE 52 
WBE H3  H3  H  0 1 N N N N N N 9.751  -0.759  24.637 2.497   -0.763 2.486  H3  WBE 53 
WBE H4  H4  H  0 1 N N N N N N 4.498  -0.559  26.246 1.066   4.413  3.414  H4  WBE 54 
WBE H5  H5  H  0 1 N N N N N N 8.718  1.459   24.619 4.238   0.846  2.197  H5  WBE 55 
WBE H6  H6  H  0 1 N N N N N N 10.233 -16.132 16.478 -10.106 3.196  -3.927 H6  WBE 56 
WBE H7  H7  H  0 1 N N N N N N 9.931  -16.114 18.082 -11.749 3.343  -3.605 H7  WBE 57 
WBE H8  H8  H  0 1 N N N N N N 10.721 -4.997  22.510 -0.980  -3.486 0.065  H8  WBE 58 
WBE H9  H9  H  0 1 N N N N N N 10.751 -7.303  24.293 0.655   -5.924 0.058  H9  WBE 59 
WBE H10 H10 H  0 1 N N N N N N 6.817  -5.213  26.434 4.168   -3.062 1.990  H10 WBE 60 
WBE H11 H11 H  0 1 N N N N N N 10.499 -4.161  20.164 -2.949  -4.197 1.454  H11 WBE 61 
WBE H12 H12 H  0 1 N N N N N N 9.064  -5.219  19.947 -2.610  -2.847 2.564  H12 WBE 62 
WBE H13 H13 H  0 1 N N N N N N 12.458 -8.120  19.265 -5.264  -1.511 -1.107 H13 WBE 63 
WBE H14 H14 H  0 1 N N N N N N 11.766 -8.101  17.607 -4.925  -0.161 0.002  H14 WBE 64 
WBE H15 H15 H  0 1 N N N N N N 10.579 -9.614  20.019 -7.238  -2.137 0.257  H15 WBE 65 
WBE H16 H16 H  0 1 N N N N N N 11.524 -10.359 18.686 -6.899  -0.787 1.366  H16 WBE 66 
WBE H17 H17 H  0 1 N N N N N N 9.796  -9.586  17.029 -7.167  0.818  -0.505 H17 WBE 67 
WBE H18 H18 H  0 1 N N N N N N 8.850  -8.845  18.364 -7.506  -0.532 -1.614 H18 WBE 68 
WBE H19 H19 H  0 1 N N N N N N 9.900  1.499   20.654 4.730   0.708  -1.057 H19 WBE 69 
WBE H20 H20 H  0 1 N N N N N N 8.021  -6.343  21.981 -0.311  -3.958 3.004  H20 WBE 70 
WBE H21 H21 H  0 1 N N N N N N 9.591  -7.203  22.132 -0.809  -5.231 1.864  H21 WBE 71 
WBE H22 H22 H  0 1 N N N N N N 10.555 -7.269  26.757 2.975   -6.116 -0.743 H22 WBE 72 
WBE H23 H23 H  0 1 N N N N N N 7.004  -5.267  23.974 1.847   -2.869 2.786  H23 WBE 73 
WBE H24 H24 H  0 1 N N N N N N 9.284  1.853   18.299 3.042   0.206  -2.849 H24 WBE 74 
WBE H25 H25 H  0 1 N N N N N N 7.820  0.835   18.518 2.799   1.956  -3.063 H25 WBE 75 
WBE H26 H26 H  0 1 N N N N N N 9.415  -3.142  16.682 7.217   -0.715 -4.871 H26 WBE 76 
WBE H27 H27 H  0 1 N N N N N N 11.696 -3.485  17.578 7.788   1.397  -5.996 H27 WBE 77 
WBE H28 H28 H  0 1 N N N N N N 12.689 -1.763  19.044 6.404   3.399  -5.640 H28 WBE 78 
WBE H29 H29 H  0 1 N N N N N N 11.428 0.260   19.641 4.436   3.301  -4.167 H29 WBE 79 
WBE H30 H30 H  0 1 N N N N N N 6.878  2.904   25.429 5.057   3.129  2.621  H30 WBE 80 
WBE H31 H31 H  0 1 N N N N N N 9.830  0.196   22.501 2.853   -0.768 -0.378 H31 WBE 81 
WBE H32 H32 H  0 1 N N N N N N 7.962  -3.930  22.314 -0.840  -1.305 2.001  H32 WBE 82 
WBE H33 H33 H  0 1 N N N N N N 9.810  -6.861  18.537 -5.074  -2.541 1.516  H33 WBE 83 
WBE H34 H34 H  0 1 N N N N N N 8.106  2.722   21.591 5.306   2.914  -1.746 H34 WBE 84 
WBE H35 H35 H  0 1 N N N N N N 8.503  3.291   20.113 3.772   3.472  -1.429 H35 WBE 85 
WBE H37 H37 H  0 1 N N N N N N 7.963  -10.876 18.151 -9.302  -0.694 0.559  H37 WBE 86 
WBE H38 H38 H  0 1 N N N N N N 8.429  -13.725 18.757 -8.729  1.556  -2.353 H38 WBE 87 
# 
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 
WBE N8  N9  SING Y N 1  
WBE N8  C34 DOUB Y N 2  
WBE N9  C33 DOUB Y N 3  
WBE N5  C28 TRIP N N 4  
WBE C28 C27 SING N N 5  
WBE N10 C34 SING N N 6  
WBE C34 N7  SING Y N 7  
WBE C29 C27 DOUB Y N 8  
WBE C29 C30 SING Y N 9  
WBE C27 C26 SING Y N 10 
WBE C33 N7  SING Y N 11 
WBE C33 N6  SING N N 12 
WBE C30 C31 DOUB Y N 13 
WBE C23 N6  SING N N 14 
WBE C23 C22 SING N N 15 
WBE C26 C25 SING N N 16 
WBE C26 C32 DOUB Y N 17 
WBE C31 C32 SING Y N 18 
WBE C21 C22 SING N N 19 
WBE C21 N3  SING N N 20 
WBE C25 C24 SING N N 21 
WBE N3  C20 SING N N 22 
WBE C20 C19 SING N N 23 
WBE C20 O2  DOUB N N 24 
WBE C24 N4  SING N N 25 
WBE C24 C1  SING N N 26 
WBE C19 C11 SING N N 27 
WBE O1  C1  DOUB N N 28 
WBE C1  N1  SING N N 29 
WBE C11 N2  SING N N 30 
WBE C11 C12 SING N N 31 
WBE N1  C2  SING N N 32 
WBE N2  C10 SING N N 33 
WBE C12 C13 SING N N 34 
WBE C10 O3  DOUB N N 35 
WBE C10 C2  SING N N 36 
WBE C2  C3  SING N N 37 
WBE C13 C18 DOUB Y N 38 
WBE C13 C14 SING Y N 39 
WBE C3  C4  SING N N 40 
WBE C18 C17 SING Y N 41 
WBE C14 C15 DOUB Y N 42 
WBE C9  C4  DOUB Y N 43 
WBE C9  C8  SING Y N 44 
WBE C4  C5  SING Y N 45 
WBE CL1 C5  SING N N 46 
WBE C5  C6  DOUB Y N 47 
WBE C8  C7  DOUB Y N 48 
WBE C7  C6  SING Y N 49 
WBE C7  CL2 SING N N 50 
WBE C17 C16 DOUB Y N 51 
WBE C15 C16 SING Y N 52 
WBE C16 F1  SING N N 53 
WBE C2  H1  SING N N 54 
WBE C3  H2  SING N N 55 
WBE C3  H3  SING N N 56 
WBE C6  H4  SING N N 57 
WBE C9  H5  SING N N 58 
WBE N10 H6  SING N N 59 
WBE N10 H7  SING N N 60 
WBE C11 H8  SING N N 61 
WBE C14 H9  SING N N 62 
WBE C17 H10 SING N N 63 
WBE C19 H11 SING N N 64 
WBE C19 H12 SING N N 65 
WBE C21 H13 SING N N 66 
WBE C21 H14 SING N N 67 
WBE C22 H15 SING N N 68 
WBE C22 H16 SING N N 69 
WBE C23 H17 SING N N 70 
WBE C23 H18 SING N N 71 
WBE C24 H19 SING N N 72 
WBE C12 H20 SING N N 73 
WBE C12 H21 SING N N 74 
WBE C15 H22 SING N N 75 
WBE C18 H23 SING N N 76 
WBE C25 H24 SING N N 77 
WBE C25 H25 SING N N 78 
WBE C29 H26 SING N N 79 
WBE C30 H27 SING N N 80 
WBE C31 H28 SING N N 81 
WBE C32 H29 SING N N 82 
WBE C8  H30 SING N N 83 
WBE N1  H31 SING N N 84 
WBE N2  H32 SING N N 85 
WBE N3  H33 SING N N 86 
WBE N4  H34 SING N N 87 
WBE N4  H35 SING N N 88 
WBE N6  H37 SING N N 89 
WBE N7  H38 SING N N 90 
# 
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 
WBE SMILES           ACDLabs              12.01 "N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCNc1nnc(N)[NH]1"                                                                                                                                                                                                       
WBE InChI            InChI                1.06  "InChI=1S/C34H37Cl2FN10O3/c35-24-9-8-22(27(36)17-24)16-29(44-31(49)28(39)15-21-4-1-2-5-23(21)19-38)32(50)43-26(14-20-6-10-25(37)11-7-20)18-30(48)41-12-3-13-42-34-45-33(40)46-47-34/h1-2,4-11,17,26,28-29H,3,12-16,18,39H2,(H,41,48)(H,43,50)(H,44,49)(H4,40,42,45,46,47)/t26-,28+,29+/m0/s1" 
WBE InChIKey         InChI                1.06  GOXLDBPLZBPIRM-WIIGKZCBSA-N                                                                                                                                                                                                                                                                   
WBE 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)NCCCNc3[nH]c(N)nn3)Cc4ccc(F)cc4"                                                                                                                                                                                           
WBE SMILES           CACTVS               3.385 "N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCCNc3[nH]c(N)nn3)Cc4ccc(F)cc4"                                                                                                                                                                                              
WBE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C[C@H](C(=O)N[C@H](Cc2ccc(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3)F)CC(=O)NCCCNc4[nH]c(nn4)N)N)C#N"                                                                                                                                                                                      
WBE SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl)C(=O)NC(Cc3ccc(cc3)F)CC(=O)NCCCNc4[nH]c(nn4)N)N)C#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 
WBE "SYSTEMATIC NAME" ACDLabs              12.01 "2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide"                                            
WBE "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]-~{N}-[3-[(5-azanyl-4~{H}-1,2,4-triazol-3-yl)amino]propyl]-4-(4-fluorophenyl)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 
WBE "Create component" 2023-09-29 RCSB 
WBE "Initial release"  2025-01-01 RCSB 
# 
