data_A1A4T
# 
_chem_comp.id                                    A1A4T 
_chem_comp.name                                  "N-[(2S)-1-([1,1'-biphenyl]-4-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]-2,2-dimethylpropanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H43 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-05 
_chem_comp.pdbx_modified_date                    2025-01-03 
_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                        593.821 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4T 
_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        9COY 
_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_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 
A1A4T C11 C1  C 0 1 N N N N N N -20.408 -17.030 -10.828 -2.249  1.500  -1.101 C11 A1A4T 1  
A1A4T C15 C2  C 0 1 Y N N N N N -24.456 -14.836 -10.769 -4.799  -0.951 -0.673 C15 A1A4T 2  
A1A4T C16 C3  C 0 1 Y N N N N N -25.420 -13.843 -11.012 -5.408  0.225  -1.074 C16 A1A4T 3  
A1A4T C17 C4  C 0 1 Y N N N N N -24.777 -16.170 -11.095 -5.492  -1.866 0.099  C17 A1A4T 4  
A1A4T C18 C5  C 0 1 Y N N N N N -26.036 -16.481 -11.654 -6.793  -1.609 0.479  C18 A1A4T 5  
A1A4T C19 C6  C 0 1 Y N N N N N -26.985 -15.472 -11.893 -7.410  -0.423 0.083  C19 A1A4T 6  
A1A4T C20 C7  C 0 1 Y N N N N N -26.673 -14.147 -11.566 -6.709  0.493  -0.699 C20 A1A4T 7  
A1A4T C23 C8  C 0 1 Y N N N N N -19.782 -22.689 -9.381  8.728   1.437  0.917  C23 A1A4T 8  
A1A4T C25 C9  C 0 1 Y N N N N N -18.398 -22.888 -9.485  8.960   2.643  0.282  C25 A1A4T 9  
A1A4T C26 C10 C 0 1 Y N N N N N -20.532 -22.467 -10.544 9.678   0.432  0.826  C26 A1A4T 10 
A1A4T C13 C11 C 0 1 N N N N N N -24.254 -18.347 -6.340  1.923   -2.481 0.204  C13 A1A4T 11 
A1A4T C14 C12 C 0 1 N N N N N N -23.119 -14.339 -10.145 -3.378  -1.238 -1.084 C14 A1A4T 12 
A1A4T C22 C13 C 0 1 N N N N N N -20.160 -18.318 -11.636 -2.364  3.003  -1.069 C22 A1A4T 13 
A1A4T C01 C14 C 0 1 N N N N N N -20.479 -22.720 -8.006  7.461   1.221  1.703  C01 A1A4T 14 
A1A4T C02 C15 C 0 1 N N N N N N -20.177 -21.487 -7.128  6.381   0.648  0.783  C02 A1A4T 15 
A1A4T C03 C16 C 0 1 N N N N N N -19.984 -20.183 -7.923  5.095   0.428  1.581  C03 A1A4T 16 
A1A4T C05 C17 C 0 1 N N N N N N -21.916 -18.676 -7.215  2.836   -0.397 1.188  C05 A1A4T 17 
A1A4T C06 C18 C 0 1 N N R N N N -23.298 -18.059 -7.510  1.772   -0.961 0.282  C06 A1A4T 18 
A1A4T C08 C19 C 0 1 N N N N N N -21.718 -15.603 -8.377  -0.985  -1.081 -0.383 C08 A1A4T 19 
A1A4T C09 C20 C 0 1 N N S N N N -21.874 -15.232 -9.876  -2.420  -0.681 -0.030 C09 A1A4T 20 
A1A4T C27 C21 C 0 1 Y N N N N N -19.862 -22.445 -11.775 10.829  0.676  0.091  C27 A1A4T 21 
A1A4T C28 C22 C 0 1 Y N N N N N -18.477 -22.648 -11.800 10.990  1.904  -0.521 C28 A1A4T 22 
A1A4T C29 C23 C 0 1 N N N N N N -21.394 -19.230 -11.521 -1.998  3.572  -2.441 C29 A1A4T 23 
A1A4T C30 C24 C 0 1 N N N N N N -18.911 -19.049 -11.104 -3.801  3.397  -0.720 C30 A1A4T 24 
A1A4T C31 C25 C 0 1 N N N N N N -19.914 -17.944 -13.103 -1.411  3.565  -0.013 C31 A1A4T 25 
A1A4T C32 C26 C 0 1 Y N N N N N -24.587 -19.822 -6.072  3.224   -2.823 -0.475 C32 A1A4T 26 
A1A4T C33 C27 C 0 1 Y N N N N N -23.717 -20.606 -5.308  4.344   -3.111 0.283  C33 A1A4T 27 
A1A4T C34 C28 C 0 1 Y N N N N N -25.778 -20.354 -6.574  3.296   -2.855 -1.855 C34 A1A4T 28 
A1A4T C35 C29 C 0 1 Y N N N N N -26.095 -21.690 -6.322  4.490   -3.169 -2.478 C35 A1A4T 29 
A1A4T C36 C30 C 0 1 Y N N N N N -25.223 -22.473 -5.560  5.611   -3.450 -1.720 C36 A1A4T 30 
A1A4T C37 C31 C 0 1 Y N N N N N -24.031 -21.943 -5.056  5.538   -3.424 -0.340 C37 A1A4T 31 
A1A4T C38 C32 C 0 1 Y N N N N N -28.371 -15.799 -12.498 -8.809  -0.140 0.487  C38 A1A4T 32 
A1A4T C39 C33 C 0 1 Y N N N N N -29.291 -14.763 -12.714 -9.426  1.045  0.091  C39 A1A4T 33 
A1A4T C40 C34 C 0 1 Y N N N N N -30.554 -15.036 -13.258 -10.728 1.303  0.470  C40 A1A4T 34 
A1A4T C41 C35 C 0 1 Y N N N N N -30.902 -16.352 -13.588 -11.420 0.387  1.242  C41 A1A4T 35 
A1A4T C42 C36 C 0 1 Y N N N N N -29.988 -17.392 -13.373 -10.813 -0.791 1.638  C42 A1A4T 36 
A1A4T C43 C37 C 0 1 Y N N N N N -28.725 -17.117 -12.829 -9.514  -1.062 1.260  C43 A1A4T 37 
A1A4T N04 N1  N 0 1 N N N N N N -21.296 -19.581 -8.197  4.061   -0.121 0.699  N04 A1A4T 38 
A1A4T N10 N2  N 0 1 N N N N N N -21.761 -16.455 -10.689 -2.526  0.779  0.003  N10 A1A4T 39 
A1A4T N24 N3  N 0 1 Y N N N N N -17.783 -22.862 -10.675 10.067  2.840  -0.408 N24 A1A4T 40 
A1A4T O12 O1  O 0 1 N N N N N N -21.350 -18.431 -6.183  2.589   -0.191 2.358  O12 A1A4T 41 
A1A4T O21 O2  O 0 1 N N N N N N -19.471 -16.486 -10.311 -1.913  0.940  -2.123 O21 A1A4T 42 
A1A4T S07 S1  S 0 1 N N N N N N -23.251 -16.241 -7.646  0.134   -0.548 0.942  S07 A1A4T 43 
A1A4T H1  H1  H 0 1 N N N N N N -25.190 -12.817 -10.765 -4.865  0.934  -1.680 H1  A1A4T 44 
A1A4T H2  H2  H 0 1 N N N N N N -24.058 -16.956 -10.917 -5.013  -2.785 0.406  H2  A1A4T 45 
A1A4T H3  H3  H 0 1 N N N N N N -26.272 -17.506 -11.901 -7.333  -2.324 1.081  H3  A1A4T 46 
A1A4T H4  H4  H 0 1 N N N N N N -27.394 -13.362 -11.739 -7.182  1.413  -1.009 H4  A1A4T 47 
A1A4T H5  H5  H 0 1 N N N N N N -17.818 -23.065 -8.591  8.227   3.433  0.351  H5  A1A4T 48 
A1A4T H6  H6  H 0 1 N N N N N N -21.600 -22.317 -10.493 9.526   -0.518 1.316  H6  A1A4T 49 
A1A4T H7  H7  H 0 1 N N N N N N -23.798 -17.937 -5.427  1.918   -2.899 1.211  H7  A1A4T 50 
A1A4T H8  H8  H 0 1 N N N N N N -25.199 -17.823 -6.545  1.094   -2.900 -0.367 H8  A1A4T 51 
A1A4T H9  H9  H 0 1 N N N N N N -22.766 -13.536 -10.809 -3.236  -2.316 -1.171 H9  A1A4T 52 
A1A4T H10 H10 H 0 1 N N N N N N -23.392 -13.914 -9.168  -3.176  -0.766 -2.045 H10 A1A4T 53 
A1A4T H11 H11 H 0 1 N N N N N N -21.566 -22.772 -8.169  7.653   0.521  2.516  H11 A1A4T 54 
A1A4T H12 H12 H 0 1 N N N N N N -20.145 -23.619 -7.468  7.121   2.171  2.114  H12 A1A4T 55 
A1A4T H13 H13 H 0 1 N N N N N N -21.016 -21.346 -6.430  6.189   1.347  -0.031 H13 A1A4T 56 
A1A4T H14 H14 H 0 1 N N N N N N -19.256 -21.685 -6.559  6.721   -0.303 0.372  H14 A1A4T 57 
A1A4T H15 H15 H 0 1 N N N N N N -19.476 -20.404 -8.873  5.287   -0.271 2.394  H15 A1A4T 58 
A1A4T H16 H16 H 0 1 N N N N N N -19.374 -19.482 -7.335  4.755   1.379  1.991  H16 A1A4T 59 
A1A4T H17 H17 H 0 1 N N N N N N -23.706 -18.450 -8.454  1.880   -0.534 -0.715 H17 A1A4T 60 
A1A4T H18 H18 H 0 1 N N N N N N -20.938 -16.373 -8.285  -0.927  -2.163 -0.495 H18 A1A4T 61 
A1A4T H19 H19 H 0 1 N N N N N N -21.412 -14.704 -7.823  -0.695  -0.603 -1.318 H19 A1A4T 62 
A1A4T H20 H20 H 0 1 N N N N N N -21.002 -14.609 -10.122 -2.680  -1.087 0.948  H20 A1A4T 63 
A1A4T H21 H21 H 0 1 N N N N N N -20.407 -22.274 -12.692 11.591  -0.084 -0.000 H21 A1A4T 64 
A1A4T H22 H22 H 0 1 N N N N N N -17.957 -22.632 -12.747 11.883  2.102  -1.094 H22 A1A4T 65 
A1A4T H23 H23 H 0 1 N N N N N N -21.560 -19.491 -10.466 -2.082  4.658  -2.418 H23 A1A4T 66 
A1A4T H24 H24 H 0 1 N N N N N N -22.277 -18.703 -11.912 -0.975  3.291  -2.690 H24 A1A4T 67 
A1A4T H25 H25 H 0 1 N N N N N N -21.227 -20.148 -12.104 -2.678  3.171  -3.194 H25 A1A4T 68 
A1A4T H26 H26 H 0 1 N N N N N N -19.068 -19.326 -10.051 -4.481  2.996  -1.473 H26 A1A4T 69 
A1A4T H27 H27 H 0 1 N N N N N N -18.736 -19.957 -11.700 -4.062  2.991  0.257  H27 A1A4T 70 
A1A4T H28 H28 H 0 1 N N N N N N -18.037 -18.386 -11.182 -3.884  4.483  -0.697 H28 A1A4T 71 
A1A4T H29 H29 H 0 1 N N N N N N -19.030 -17.293 -13.173 -1.494  4.651  0.010  H29 A1A4T 72 
A1A4T H30 H30 H 0 1 N N N N N N -19.743 -18.858 -13.691 -1.671  3.159  0.965  H30 A1A4T 73 
A1A4T H31 H31 H 0 1 N N N N N N -20.793 -17.413 -13.498 -0.387  3.284  -0.261 H31 A1A4T 74 
A1A4T H32 H32 H 0 1 N N N N N N -22.806 -20.179 -4.915  4.287   -3.090 1.361  H32 A1A4T 75 
A1A4T H33 H33 H 0 1 N N N N N N -26.448 -19.736 -7.153  2.420   -2.636 -2.447 H33 A1A4T 76 
A1A4T H34 H34 H 0 1 N N N N N N -27.007 -22.116 -6.713  4.546   -3.195 -3.556 H34 A1A4T 77 
A1A4T H35 H35 H 0 1 N N N N N N -25.474 -23.504 -5.357  6.544   -3.696 -2.207 H35 A1A4T 78 
A1A4T H36 H36 H 0 1 N N N N N N -23.360 -22.561 -4.478  6.413   -3.648 0.252  H36 A1A4T 79 
A1A4T H37 H37 H 0 1 N N N N N N -29.025 -13.748 -12.460 -8.886  1.760  -0.511 H37 A1A4T 80 
A1A4T H38 H38 H 0 1 N N N N N N -31.257 -14.233 -13.422 -11.206 2.221  0.164  H38 A1A4T 81 
A1A4T H39 H39 H 0 1 N N N N N N -31.874 -16.565 -14.008 -12.437 0.595  1.540  H39 A1A4T 82 
A1A4T H40 H40 H 0 1 N N N N N N -30.257 -18.407 -13.627 -11.358 -1.502 2.241  H40 A1A4T 83 
A1A4T H41 H41 H 0 1 N N N N N N -28.023 -17.921 -12.664 -9.040  -1.982 1.569  H41 A1A4T 84 
A1A4T H42 H42 H 0 1 N N N N N N -21.769 -19.787 -9.053  4.259   -0.286 -0.236 H42 A1A4T 85 
A1A4T H43 H43 H 0 1 N N N N N N -22.558 -16.874 -11.124 -2.795  1.228  0.820  H43 A1A4T 86 
# 
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 
A1A4T C41 C42 DOUB Y N 1  
A1A4T C41 C40 SING Y N 2  
A1A4T C42 C43 SING Y N 3  
A1A4T C40 C39 DOUB Y N 4  
A1A4T C31 C22 SING N N 5  
A1A4T C43 C38 DOUB Y N 6  
A1A4T C39 C38 SING Y N 7  
A1A4T C38 C19 SING N N 8  
A1A4T C19 C18 DOUB Y N 9  
A1A4T C19 C20 SING Y N 10 
A1A4T C28 C27 DOUB Y N 11 
A1A4T C28 N24 SING Y N 12 
A1A4T C27 C26 SING Y N 13 
A1A4T C18 C17 SING Y N 14 
A1A4T C22 C29 SING N N 15 
A1A4T C22 C30 SING N N 16 
A1A4T C22 C11 SING N N 17 
A1A4T C20 C16 DOUB Y N 18 
A1A4T C17 C15 DOUB Y N 19 
A1A4T C16 C15 SING Y N 20 
A1A4T C11 N10 SING N N 21 
A1A4T C11 O21 DOUB N N 22 
A1A4T C15 C14 SING N N 23 
A1A4T N10 C09 SING N N 24 
A1A4T N24 C25 DOUB Y N 25 
A1A4T C26 C23 DOUB Y N 26 
A1A4T C14 C09 SING N N 27 
A1A4T C09 C08 SING N N 28 
A1A4T C25 C23 SING Y N 29 
A1A4T C23 C01 SING N N 30 
A1A4T C08 S07 SING N N 31 
A1A4T N04 C03 SING N N 32 
A1A4T N04 C05 SING N N 33 
A1A4T C01 C02 SING N N 34 
A1A4T C03 C02 SING N N 35 
A1A4T S07 C06 SING N N 36 
A1A4T C06 C05 SING N N 37 
A1A4T C06 C13 SING N N 38 
A1A4T C05 O12 DOUB N N 39 
A1A4T C34 C35 DOUB Y N 40 
A1A4T C34 C32 SING Y N 41 
A1A4T C13 C32 SING N N 42 
A1A4T C35 C36 SING Y N 43 
A1A4T C32 C33 DOUB Y N 44 
A1A4T C36 C37 DOUB Y N 45 
A1A4T C33 C37 SING Y N 46 
A1A4T C16 H1  SING N N 47 
A1A4T C17 H2  SING N N 48 
A1A4T C18 H3  SING N N 49 
A1A4T C20 H4  SING N N 50 
A1A4T C25 H5  SING N N 51 
A1A4T C26 H6  SING N N 52 
A1A4T C13 H7  SING N N 53 
A1A4T C13 H8  SING N N 54 
A1A4T C14 H9  SING N N 55 
A1A4T C14 H10 SING N N 56 
A1A4T C01 H11 SING N N 57 
A1A4T C01 H12 SING N N 58 
A1A4T C02 H13 SING N N 59 
A1A4T C02 H14 SING N N 60 
A1A4T C03 H15 SING N N 61 
A1A4T C03 H16 SING N N 62 
A1A4T C06 H17 SING N N 63 
A1A4T C08 H18 SING N N 64 
A1A4T C08 H19 SING N N 65 
A1A4T C09 H20 SING N N 66 
A1A4T C27 H21 SING N N 67 
A1A4T C28 H22 SING N N 68 
A1A4T C29 H23 SING N N 69 
A1A4T C29 H24 SING N N 70 
A1A4T C29 H25 SING N N 71 
A1A4T C30 H26 SING N N 72 
A1A4T C30 H27 SING N N 73 
A1A4T C30 H28 SING N N 74 
A1A4T C31 H29 SING N N 75 
A1A4T C31 H30 SING N N 76 
A1A4T C31 H31 SING N N 77 
A1A4T C33 H32 SING N N 78 
A1A4T C34 H33 SING N N 79 
A1A4T C35 H34 SING N N 80 
A1A4T C36 H35 SING N N 81 
A1A4T C37 H36 SING N N 82 
A1A4T C39 H37 SING N N 83 
A1A4T C40 H38 SING N N 84 
A1A4T C41 H39 SING N N 85 
A1A4T C42 H40 SING N N 86 
A1A4T C43 H41 SING N N 87 
A1A4T N04 H42 SING N N 88 
A1A4T N10 H43 SING N N 89 
# 
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 
A1A4T SMILES           ACDLabs              14.52 "CC(C)(C)C(=O)NC(Cc1ccc(cc1)c1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1"                                                                                                                                                                            
A1A4T InChI            InChI                1.06  "InChI=1S/C37H43N3O2S/c1-37(2,3)36(42)40-33(24-29-18-20-32(21-19-29)31-16-8-5-9-17-31)27-43-34(25-28-12-6-4-7-13-28)35(41)39-23-11-15-30-14-10-22-38-26-30/h4-10,12-14,16-22,26,33-34H,11,15,23-25,27H2,1-3H3,(H,39,41)(H,40,42)/t33-,34+/m0/s1" 
A1A4T InChIKey         InChI                1.06  VUJBFMQSVIKJNY-SZAHLOSFSA-N                                                                                                                                                                                                                      
A1A4T SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccc(cc3)c4ccccc4"                                                                                                                                                                    
A1A4T SMILES           CACTVS               3.385 "CC(C)(C)C(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccc(cc3)c4ccccc4"                                                                                                                                                                      
A1A4T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc4"                                                                                                                                                                   
A1A4T SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)NC(Cc1ccc(cc1)c2ccccc2)CSC(Cc3ccccc3)C(=O)NCCCc4cccnc4"                                                                                                                                                                            
# 
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 
A1A4T "SYSTEMATIC NAME" ACDLabs              14.52 "N-[(2S)-1-([1,1'-biphenyl]-4-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]-2,2-dimethylpropanamide"        
A1A4T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,2-dimethyl-~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-(4-phenylphenyl)propan-2-yl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A4T "Create component" 2024-09-05 RCSB 
A1A4T "Initial release"  2025-01-08 RCSB 
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