data_A1B20
# 
_chem_comp.id                                    A1B20 
_chem_comp.name                                  "N-(tert-butylcarbamoyl)-3-methyl-L-valyl-3,4-dichloro-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H40 Cl2 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        583.550 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B20 
_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        9NSK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1B20 C14  C1  C  0 1 N N N N N N -10.710 -42.200 -17.828 0.590  0.776  -0.200 C14  A1B20 1  
A1B20 C15  C2  C  0 1 N N S N N N -10.547 -43.450 -18.712 1.775  1.674  0.043  C15  A1B20 2  
A1B20 C16  C3  C  0 1 N N N N N N -11.897 -43.958 -19.332 1.514  3.045  -0.585 C16  A1B20 3  
A1B20 C12  C4  C  0 1 N N S N N N -10.382 -39.769 -17.669 -1.586 -0.110 0.448  C12  A1B20 4  
A1B20 C11  C5  C  0 1 N N N N N N -11.720 -39.034 -17.660 -2.851 0.492  1.001  C11  A1B20 5  
A1B20 C8   C6  C  0 1 N N N N N N -15.381 -42.079 -14.972 -7.589 -0.477 -1.425 C8   A1B20 6  
A1B20 C17  C7  C  0 1 N N N N N N -12.678 -42.822 -20.024 0.267  3.667  0.048  C17  A1B20 7  
A1B20 C18  C8  C  0 1 N N N N N N -11.595 -45.073 -20.353 2.718  3.956  -0.340 C18  A1B20 8  
A1B20 C5   C9  C  0 1 N N N N N N -15.736 -41.392 -17.260 -6.563 1.645  -0.904 C5   A1B20 9  
A1B20 C6   C10 C  0 1 N N N N N N -16.339 -42.785 -17.018 -7.402 1.704  -2.201 C6   A1B20 10 
A1B20 C4   C11 C  0 1 N N S N N N -14.827 -41.134 -16.041 -6.401 0.120  -0.704 C4   A1B20 11 
A1B20 C3   C12 C  0 1 N N N N N N -14.735 -39.699 -15.524 -6.445 -0.233 0.784  C3   A1B20 12 
A1B20 C2   C13 C  0 1 N N S N N N -13.942 -38.789 -16.466 -5.236 0.384  1.490  C2   A1B20 13 
A1B20 C1   C14 C  0 1 N N N N N N -13.773 -37.373 -15.916 -5.321 0.104  2.968  C1   A1B20 14 
A1B20 C19  C15 C  0 1 N N N N N N -12.767 -44.557 -18.210 1.294  2.882  -2.091 C19  A1B20 15 
A1B20 C21  C16 C  0 1 N N N N N N -8.551  -44.758 -18.183 4.192  1.389  -0.083 C21  A1B20 16 
A1B20 C23  C17 C  0 1 N N N N N N -6.582  -46.092 -17.301 6.619  1.178  -0.118 C23  A1B20 17 
A1B20 C24  C18 C  0 1 N N N N N N -6.431  -47.119 -18.437 7.685  0.428  -0.920 C24  A1B20 18 
A1B20 C25  C19 C  0 1 N N N N N N -6.354  -46.786 -15.950 6.708  0.771  1.354  C25  A1B20 19 
A1B20 C26  C20 C  0 1 N N N N N N -5.565  -44.948 -17.463 6.851  2.685  -0.245 C26  A1B20 20 
A1B20 C29  C21 C  0 1 N N N N N N -9.274  -38.845 -18.226 -1.268 -1.406 1.196  C29  A1B20 21 
A1B20 C32  C22 C  0 1 Y N N N N N -7.965  -39.497 -17.906 -0.074 -2.072 0.563  C32  A1B20 22 
A1B20 C33  C23 C  0 1 Y N N N N N -7.472  -39.433 -16.605 1.200  -1.775 1.010  C33  A1B20 23 
A1B20 C34  C24 C  0 1 Y N N N N N -7.283  -40.257 -18.860 -0.253 -2.985 -0.460 C34  A1B20 24 
A1B20 C35  C25 C  0 1 Y N N N N N -6.287  -40.064 -16.271 2.297  -2.386 0.430  C35  A1B20 25 
A1B20 C36  C26 C  0 1 Y N N N N N -6.096  -40.892 -18.530 0.842  -3.597 -1.040 C36  A1B20 26 
A1B20 C37  C27 C  0 1 Y N N N N N -5.596  -40.794 -17.234 2.118  -3.296 -0.598 C37  A1B20 27 
A1B20 N10  N1  N  0 1 N N N N N N -12.574 -39.294 -16.652 -4.005 -0.202 0.952  N10  A1B20 28 
A1B20 N13  N2  N  0 1 N N N N N N -10.437 -41.014 -18.415 -0.480 0.835  0.618  N13  A1B20 29 
A1B20 N20  N3  N  0 1 N N N N N N -9.888  -44.501 -17.950 2.970  1.080  -0.561 N20  A1B20 30 
A1B20 N22  N4  N  0 1 N N N N N N -7.966  -45.557 -17.252 5.291  0.842  -0.638 N22  A1B20 31 
A1B20 N31  N5  N  0 1 N N N N N N -14.562 -36.450 -16.312 -4.392 -0.557 3.549  N31  A1B20 32 
A1B20 N7   N6  N  0 1 N N N N N N -16.208 -42.957 -15.571 -8.131 0.431  -2.255 N7   A1B20 33 
A1B20 O27  O1  O  0 1 N N N N N N -7.964  -44.276 -19.173 4.302  2.161  0.851  O27  A1B20 34 
A1B20 O28  O2  O  0 1 N N N N N N -11.080 -42.288 -16.646 0.596  0.004  -1.135 O28  A1B20 35 
A1B20 O30  O3  O  0 1 N N N N N N -11.998 -38.216 -18.556 -2.832 1.602  1.489  O30  A1B20 36 
A1B20 O9   O4  O  0 1 N N N N N N -15.122 -42.042 -13.759 -7.991 -1.612 -1.280 O9   A1B20 37 
A1B20 CL38 CL1 CL 0 0 N N N N N N -5.698  -39.918 -14.624 3.897  -2.012 0.990  CL38 A1B20 38 
A1B20 CL39 CL2 CL 0 0 N N N N N N -4.114  -41.609 -16.848 3.494  -4.064 -1.327 CL39 A1B20 39 
A1B20 H1   H1  H  0 1 N N N N N N -9.894  -43.172 -19.552 1.929  1.790  1.116  H1   A1B20 40 
A1B20 H2   H2  H  0 1 N N N N N N -10.123 -39.999 -16.625 -1.719 -0.326 -0.612 H2   A1B20 41 
A1B20 H3   H3  H  0 1 N N N N N N -12.893 -42.027 -19.295 0.429  3.795  1.118  H3   A1B20 42 
A1B20 H4   H4  H  0 1 N N N N N N -12.075 -42.411 -20.847 0.073  4.637  -0.409 H4   A1B20 43 
A1B20 H5   H5  H  0 1 N N N N N N -13.623 -43.218 -20.424 -0.588 3.011  -0.114 H5   A1B20 44 
A1B20 H6   H6  H  0 1 N N N N N N -11.038 -45.883 -19.859 3.606  3.513  -0.791 H6   A1B20 45 
A1B20 H7   H7  H  0 1 N N N N N N -12.540 -45.469 -20.753 2.532  4.932  -0.788 H7   A1B20 46 
A1B20 H8   H8  H  0 1 N N N N N N -10.992 -44.663 -21.176 2.874  4.072  0.732  H8   A1B20 47 
A1B20 H9   H9  H  0 1 N N N N N N -15.148 -41.381 -18.190 -5.595 2.125  -1.044 H9   A1B20 48 
A1B20 H10  H10 H  0 1 N N N N N N -16.529 -40.632 -17.319 -7.103 2.092  -0.070 H10  A1B20 49 
A1B20 H11  H11 H  0 1 N N N N N N -17.395 -42.817 -17.325 -8.102 2.538  -2.160 H11  A1B20 50 
A1B20 H12  H12 H  0 1 N N N N N N -15.776 -43.559 -17.560 -6.749 1.800  -3.069 H12  A1B20 51 
A1B20 H13  H13 H  0 1 N N N N N N -13.812 -41.469 -16.299 -5.470 -0.227 -1.152 H13  A1B20 52 
A1B20 H14  H14 H  0 1 N N N N N N -14.240 -39.708 -14.542 -7.362 0.160  1.223  H14  A1B20 53 
A1B20 H15  H15 H  0 1 N N N N N N -15.753 -39.296 -15.417 -6.421 -1.316 0.901  H15  A1B20 54 
A1B20 H16  H16 H  0 1 N N N N N N -14.458 -38.739 -17.436 -5.228 1.461  1.324  H16  A1B20 55 
A1B20 H17  H17 H  0 1 N N N N N N -12.994 -37.155 -15.200 -6.166 0.462  3.538  H17  A1B20 56 
A1B20 H18  H18 H  0 1 N N N N N N -12.996 -43.778 -17.468 0.436  2.233  -2.265 H18  A1B20 57 
A1B20 H19  H19 H  0 1 N N N N N N -13.704 -44.942 -18.639 1.108  3.859  -2.538 H19  A1B20 58 
A1B20 H20  H20 H  0 1 N N N N N N -12.222 -45.379 -17.723 2.182  2.440  -2.541 H20  A1B20 59 
A1B20 H21  H21 H  0 1 N N N N N N -7.166  -47.926 -18.302 7.622  0.718  -1.969 H21  A1B20 60 
A1B20 H22  H22 H  0 1 N N N N N N -6.604  -46.624 -19.404 8.673  0.678  -0.533 H22  A1B20 61 
A1B20 H23  H23 H  0 1 N N N N N N -5.415  -47.541 -18.417 7.520  -0.645 -0.829 H23  A1B20 62 
A1B20 H24  H24 H  0 1 N N N N N N -6.462  -46.052 -15.138 6.542  -0.303 1.444  H24  A1B20 63 
A1B20 H25  H25 H  0 1 N N N N N N -7.095  -47.588 -15.820 7.695  1.020  1.741  H25  A1B20 64 
A1B20 H26  H26 H  0 1 N N N N N N -5.341  -47.215 -15.925 5.948  1.304  1.925  H26  A1B20 65 
A1B20 H27  H27 H  0 1 N N N N N N -5.690  -44.227 -16.642 6.091  3.219  0.326  H27  A1B20 66 
A1B20 H28  H28 H  0 1 N N N N N N -4.545  -45.358 -17.438 7.839  2.934  0.141  H28  A1B20 67 
A1B20 H29  H29 H  0 1 N N N N N N -5.733  -44.442 -18.425 6.787  2.975  -1.294 H29  A1B20 68 
A1B20 H30  H30 H  0 1 N N N N N N -9.331  -37.856 -17.749 -1.048 -1.179 2.239  H30  A1B20 69 
A1B20 H31  H31 H  0 1 N N N N N N -9.385  -38.734 -19.315 -2.127 -2.076 1.144  H31  A1B20 70 
A1B20 H32  H32 H  0 1 N N N N N N -8.019  -38.887 -15.851 1.339  -1.064 1.812  H32  A1B20 71 
A1B20 H33  H33 H  0 1 N N N N N N -7.683  -40.350 -19.859 -1.248 -3.220 -0.805 H33  A1B20 72 
A1B20 H34  H34 H  0 1 N N N N N N -5.561  -41.461 -19.276 0.702  -4.310 -1.839 H34  A1B20 73 
A1B20 H35  H35 H  0 1 N N N N N N -12.235 -39.908 -15.940 -4.021 -1.090 0.562  H35  A1B20 74 
A1B20 H36  H36 H  0 1 N N N N N N -10.266 -40.993 -19.400 -0.517 1.504  1.320  H36  A1B20 75 
A1B20 H37  H37 H  0 1 N N N N N N -10.395 -45.029 -17.269 2.882  0.465  -1.306 H37  A1B20 76 
A1B20 H38  H38 H  0 1 N N N N N N -8.520  -45.808 -16.459 5.203  0.227  -1.383 H38  A1B20 77 
A1B20 H39  H39 H  0 1 N N N N N N -14.354 -35.570 -15.884 -4.447 -0.737 4.501  H39  A1B20 78 
A1B20 H40  H40 H  0 1 N N N N N N -16.694 -43.670 -15.066 -8.906 0.268  -2.815 H40  A1B20 79 
# 
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 
A1B20 C18 C16  SING N N 1  
A1B20 C17 C16  SING N N 2  
A1B20 C16 C15  SING N N 3  
A1B20 C16 C19  SING N N 4  
A1B20 O27 C21  DOUB N N 5  
A1B20 C34 C36  DOUB Y N 6  
A1B20 C34 C32  SING Y N 7  
A1B20 C15 N20  SING N N 8  
A1B20 C15 C14  SING N N 9  
A1B20 O30 C11  DOUB N N 10 
A1B20 C36 C37  SING Y N 11 
A1B20 C24 C23  SING N N 12 
A1B20 N13 C14  SING N N 13 
A1B20 N13 C12  SING N N 14 
A1B20 C29 C32  SING N N 15 
A1B20 C29 C12  SING N N 16 
A1B20 C21 N20  SING N N 17 
A1B20 C21 N22  SING N N 18 
A1B20 C32 C33  DOUB Y N 19 
A1B20 C14 O28  DOUB N N 20 
A1B20 C12 C11  SING N N 21 
A1B20 C11 N10  SING N N 22 
A1B20 C26 C23  SING N N 23 
A1B20 C23 N22  SING N N 24 
A1B20 C23 C25  SING N N 25 
A1B20 C5  C6   SING N N 26 
A1B20 C5  C4   SING N N 27 
A1B20 C37 CL39 SING N N 28 
A1B20 C37 C35  DOUB Y N 29 
A1B20 C6  N7   SING N N 30 
A1B20 N10 C2   SING N N 31 
A1B20 C33 C35  SING Y N 32 
A1B20 C2  C1   SING N N 33 
A1B20 C2  C3   SING N N 34 
A1B20 N31 C1   DOUB N N 35 
A1B20 C35 CL38 SING N N 36 
A1B20 C4  C3   SING N N 37 
A1B20 C4  C8   SING N N 38 
A1B20 N7  C8   SING N N 39 
A1B20 C8  O9   DOUB N N 40 
A1B20 C15 H1   SING N N 41 
A1B20 C12 H2   SING N N 42 
A1B20 C17 H3   SING N N 43 
A1B20 C17 H4   SING N N 44 
A1B20 C17 H5   SING N N 45 
A1B20 C18 H6   SING N N 46 
A1B20 C18 H7   SING N N 47 
A1B20 C18 H8   SING N N 48 
A1B20 C5  H9   SING N N 49 
A1B20 C5  H10  SING N N 50 
A1B20 C6  H11  SING N N 51 
A1B20 C6  H12  SING N N 52 
A1B20 C4  H13  SING N N 53 
A1B20 C3  H14  SING N N 54 
A1B20 C3  H15  SING N N 55 
A1B20 C2  H16  SING N N 56 
A1B20 C1  H17  SING N N 57 
A1B20 C19 H18  SING N N 58 
A1B20 C19 H19  SING N N 59 
A1B20 C19 H20  SING N N 60 
A1B20 C24 H21  SING N N 61 
A1B20 C24 H22  SING N N 62 
A1B20 C24 H23  SING N N 63 
A1B20 C25 H24  SING N N 64 
A1B20 C25 H25  SING N N 65 
A1B20 C25 H26  SING N N 66 
A1B20 C26 H27  SING N N 67 
A1B20 C26 H28  SING N N 68 
A1B20 C26 H29  SING N N 69 
A1B20 C29 H30  SING N N 70 
A1B20 C29 H31  SING N N 71 
A1B20 C33 H32  SING N N 72 
A1B20 C34 H33  SING N N 73 
A1B20 C36 H34  SING N N 74 
A1B20 N10 H35  SING N N 75 
A1B20 N13 H36  SING N N 76 
A1B20 N20 H37  SING N N 77 
A1B20 N22 H38  SING N N 78 
A1B20 N31 H39  SING N N 79 
A1B20 N7  H40  SING N N 80 
# 
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 
A1B20 SMILES           ACDLabs              14.52   "CC(C)(C)NC(=O)NC(C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC(CC1CCNC1=O)C=N)C(C)(C)C"                                                                                                                                                                                      
A1B20 InChI            InChI                1.06    "InChI=1S/C27H40Cl2N6O4/c1-26(2,3)21(34-25(39)35-27(4,5)6)24(38)33-20(12-15-7-8-18(28)19(29)11-15)23(37)32-17(14-30)13-16-9-10-31-22(16)36/h7-8,11,14,16-17,20-21,30H,9-10,12-13H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,39)/b30-14-/t16-,17-,20-,21+/m0/s1" 
A1B20 InChIKey         InChI                1.06    DSLMJFKHVGAAPN-MRVYHDRMSA-N                                                                                                                                                                                                                                       
A1B20 SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)NC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(C)(C)C"                                                                                                                                                                   
A1B20 SMILES           CACTVS               3.385   "CC(C)(C)NC(=O)N[CH](C(=O)N[CH](Cc1ccc(Cl)c(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(C)(C)C"                                                                                                                                                                          
A1B20 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(c(c2)Cl)Cl)NC(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C"                                                                                                                                                                
A1B20 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)C(C(=O)NC(Cc1ccc(c(c1)Cl)Cl)C(=O)NC(CC2CCNC2=O)C=N)NC(=O)NC(C)(C)C"                                                                                                                                                                                      
# 
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 
A1B20 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(tert-butylcarbamoyl)-3-methyl-L-valyl-3,4-dichloro-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide"                                                                                   
A1B20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-(3,4-dichlorophenyl)-1-oxidanylidene-propan-2-yl]-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-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 
A1B20 "Create component" 2025-03-21 RCSB 
A1B20 "Modify PCM"       2025-07-23 RCSB 
A1B20 "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1B20 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
