data_A1A4V
# 
_chem_comp.id                                    A1A4V 
_chem_comp.name                                  "N-[(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H36 N4 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                        588.762 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4V 
_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        9COW 
_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 
A1A4V C12 C1  C 0 1 Y N N N N N -19.578 -27.025 -6.822  -8.361  2.178  -0.494 C12 A1A4V 1  
A1A4V C14 C2  C 0 1 N N N N N N -13.330 -32.080 -3.911  -1.058  -2.514 0.184  C14 A1A4V 2  
A1A4V C15 C3  C 0 1 Y N N N N N -12.911 -30.602 -3.860  -2.354  -2.828 0.887  C15 A1A4V 3  
A1A4V C16 C4  C 0 1 Y N N N N N -13.085 -29.801 -2.706  -3.444  -3.269 0.162  C16 A1A4V 4  
A1A4V C19 C5  C 0 1 Y N N N N N -12.031 -28.629 -5.000  -3.638  -2.967 2.903  C19 A1A4V 5  
A1A4V C20 C6  C 0 1 Y N N N N N -12.388 -29.976 -4.998  -2.450  -2.679 2.258  C20 A1A4V 6  
A1A4V C22 C7  C 0 1 N N N N N N -16.798 -34.629 -5.443  1.778   -0.901 0.506  C22 A1A4V 7  
A1A4V C23 C8  C 0 1 N N S N N N -16.509 -34.545 -7.005  3.185   -0.484 0.072  C23 A1A4V 8  
A1A4V C10 C9  C 0 1 Y N N N N N -19.468 -27.015 -9.127  -10.338 1.459  0.446  C10 A1A4V 9  
A1A4V C13 C10 C 0 1 N N R N N N -14.628 -32.395 -4.782  -0.990  -1.015 -0.114 C13 A1A4V 10 
A1A4V C17 C11 C 0 1 Y N N N N N -12.727 -28.443 -2.700  -4.633  -3.557 0.807  C17 A1A4V 11 
A1A4V C18 C12 C 0 1 Y N N N N N -12.196 -27.849 -3.853  -4.730  -3.404 2.177  C18 A1A4V 12 
A1A4V C02 C13 C 0 1 N N N N N N -15.817 -31.428 -4.558  -2.093  -0.643 -1.072 C02 A1A4V 13 
A1A4V C04 C14 C 0 1 N N N N N N -17.498 -29.746 -5.563  -4.397  -0.001 -1.535 C04 A1A4V 14 
A1A4V C05 C15 C 0 1 N N N N N N -17.178 -28.530 -4.667  -5.685  0.266  -0.752 C05 A1A4V 15 
A1A4V C06 C16 C 0 1 N N N N N N -17.502 -27.164 -5.301  -6.804  0.644  -1.725 C06 A1A4V 16 
A1A4V C07 C17 C 0 1 Y N N N N N -18.173 -27.133 -6.674  -8.072  0.906  -0.953 C07 A1A4V 17 
A1A4V C08 C18 C 0 1 Y N N N N N -17.435 -27.166 -7.867  -8.962  -0.124 -0.695 C08 A1A4V 18 
A1A4V C09 C19 C 0 1 Y N N N N N -18.073 -27.117 -9.102  -10.116 0.164  0.018  C09 A1A4V 19 
A1A4V C24 C20 C 0 1 N N N N N N -17.856 -34.517 -7.841  4.185   -0.838 1.174  C24 A1A4V 20 
A1A4V C25 C21 C 0 1 Y N N N N N -18.450 -33.128 -8.129  5.582   -0.522 0.706  C25 A1A4V 21 
A1A4V C26 C22 C 0 1 Y N N N N N -17.989 -32.360 -9.262  6.273   -1.428 -0.116 C26 A1A4V 22 
A1A4V C27 C23 C 0 1 Y N N N N N -16.990 -32.822 -10.156 5.688   -2.640 -0.520 C27 A1A4V 23 
A1A4V C28 C24 C 0 1 Y N N N N N -16.546 -32.106 -11.235 6.387   -3.493 -1.317 C28 A1A4V 24 
A1A4V C29 C25 C 0 1 Y N N N N N -17.096 -30.815 -11.510 7.678   -3.184 -1.740 C29 A1A4V 25 
A1A4V C30 C26 C 0 1 Y N N N N N -18.061 -30.332 -10.673 8.277   -2.019 -1.369 C30 A1A4V 26 
A1A4V C31 C27 C 0 1 Y N N N N N -18.530 -31.071 -9.548  7.586   -1.113 -0.547 C31 A1A4V 27 
A1A4V C32 C28 C 0 1 Y N N N N N -19.533 -30.560 -8.685  8.172   0.099  -0.143 C32 A1A4V 28 
A1A4V C33 C29 C 0 1 Y N N N N N -19.974 -31.274 -7.610  7.472   0.952  0.653  C33 A1A4V 29 
A1A4V C34 C30 C 0 1 Y N N N N N -19.426 -32.577 -7.325  6.179   0.645  1.073  C34 A1A4V 30 
A1A4V C36 C31 C 0 1 N N N N N N -14.438 -35.568 -8.171  2.863   1.814  0.812  C36 A1A4V 31 
A1A4V C38 C32 C 0 1 Y N N N N N -13.566 -36.779 -8.494  2.795   3.266  0.540  C38 A1A4V 32 
A1A4V C39 C33 C 0 1 Y N N N N N -13.791 -38.047 -7.939  3.092   3.764  -0.729 C39 A1A4V 33 
A1A4V C41 C34 C 0 1 Y N N N N N -12.004 -39.048 -9.039  2.692   5.926  -0.039 C41 A1A4V 34 
A1A4V C42 C35 C 0 1 Y N N N N N -11.682 -37.832 -9.656  2.377   5.511  1.243  C42 A1A4V 35 
A1A4V C43 C36 C 0 1 Y N N N N N -12.466 -36.702 -9.380  2.425   4.163  1.549  C43 A1A4V 36 
A1A4V N03 N1  N 0 1 N N N N N N -16.373 -30.673 -5.661  -3.326  -0.362 -0.604 N03 A1A4V 37 
A1A4V N11 N2  N 0 1 Y N N N N N -20.213 -26.970 -8.000  -9.465  2.414  0.186  N11 A1A4V 38 
A1A4V N35 N3  N 0 1 N N N N N N -15.609 -35.672 -7.379  3.214   0.960  -0.169 N35 A1A4V 39 
A1A4V N40 N4  N 0 1 Y N N N N N -13.052 -39.154 -8.185  3.032   5.057  -0.972 N40 A1A4V 40 
A1A4V O01 O1  O 0 1 N N N N N N -16.260 -31.319 -3.429  -1.871  -0.596 -2.263 O01 A1A4V 41 
A1A4V O37 O2  O 0 1 N N N N N N -14.139 -34.469 -8.595  2.602   1.391  1.921  O37 A1A4V 42 
A1A4V S21 S1  S 0 1 N N N N N N -15.335 -34.114 -4.406  0.616   -0.618 -0.858 S21 A1A4V 43 
A1A4V H1  H1  H 0 1 N N N N N N -20.177 -26.984 -5.924  -7.672  2.986  -0.691 H1  A1A4V 44 
A1A4V H2  H2  H 0 1 N N N N N N -13.524 -32.413 -2.881  -0.221  -2.795 0.823  H2  A1A4V 45 
A1A4V H3  H3  H 0 1 N N N N N N -12.492 -32.656 -4.331  -1.007  -3.073 -0.750 H3  A1A4V 46 
A1A4V H4  H4  H 0 1 N N N N N N -13.501 -30.243 -1.813  -3.368  -3.389 -0.909 H4  A1A4V 47 
A1A4V H5  H5  H 0 1 N N N N N N -11.623 -28.184 -5.896  -3.713  -2.852 3.974  H5  A1A4V 48 
A1A4V H6  H6  H 0 1 N N N N N N -12.257 -30.554 -5.901  -1.596  -2.339 2.826  H6  A1A4V 49 
A1A4V H7  H7  H 0 1 N N N N N N -17.646 -33.969 -5.207  1.778   -1.958 0.770  H7  A1A4V 50 
A1A4V H8  H8  H 0 1 N N N N N N -17.060 -35.667 -5.190  1.475   -0.310 1.370  H8  A1A4V 51 
A1A4V H9  H9  H 0 1 N N N N N N -15.983 -33.597 -7.193  3.453   -1.011 -0.844 H9  A1A4V 52 
A1A4V H10 H10 H 0 1 N N N N N N -19.969 -26.971 -10.083 -11.234 1.692  1.002  H10 A1A4V 53 
A1A4V H11 H11 H 0 1 N N N N N N -14.354 -32.406 -5.847  -1.110  -0.454 0.813  H11 A1A4V 54 
A1A4V H12 H12 H 0 1 N N N N N N -12.861 -27.855 -1.804  -5.485  -3.902 0.240  H12 A1A4V 55 
A1A4V H13 H13 H 0 1 N N N N N N -11.919 -26.805 -3.855  -5.659  -3.629 2.681  H13 A1A4V 56 
A1A4V H14 H14 H 0 1 N N N N N N -17.749 -29.386 -6.572  -4.561  -0.819 -2.236 H14 A1A4V 57 
A1A4V H15 H15 H 0 1 N N N N N N -18.361 -30.280 -5.139  -4.114  0.897  -2.085 H15 A1A4V 58 
A1A4V H16 H16 H 0 1 N N N N N N -17.761 -28.625 -3.739  -5.968  -0.632 -0.203 H16 A1A4V 59 
A1A4V H17 H17 H 0 1 N N N N N N -16.104 -28.552 -4.429  -5.520  1.085  -0.052 H17 A1A4V 60 
A1A4V H18 H18 H 0 1 N N N N N N -16.553 -26.616 -5.392  -6.520  1.541  -2.274 H18 A1A4V 61 
A1A4V H19 H19 H 0 1 N N N N N N -18.167 -26.633 -4.604  -6.968  -0.175 -2.425 H19 A1A4V 62 
A1A4V H20 H20 H 0 1 N N N N N N -16.358 -27.230 -7.826  -8.763  -1.127 -1.042 H20 A1A4V 63 
A1A4V H21 H21 H 0 1 N N N N N N -17.505 -27.157 -10.020 -10.834 -0.613 0.234  H21 A1A4V 64 
A1A4V H22 H22 H 0 1 N N N N N N -18.608 -35.094 -7.284  3.961   -0.255 2.068  H22 A1A4V 65 
A1A4V H23 H23 H 0 1 N N N N N N -17.661 -35.005 -8.807  4.110   -1.900 1.405  H23 A1A4V 66 
A1A4V H24 H24 H 0 1 N N N N N N -16.555 -33.794 -9.975  4.688   -2.893 -0.199 H24 A1A4V 67 
A1A4V H25 H25 H 0 1 N N N N N N -15.781 -32.516 -11.878 5.935   -4.424 -1.626 H25 A1A4V 68 
A1A4V H26 H26 H 0 1 N N N N N N -16.757 -30.237 -12.357 8.212   -3.878 -2.372 H26 A1A4V 69 
A1A4V H27 H27 H 0 1 N N N N N N -18.483 -29.358 -10.870 9.279   -1.793 -1.704 H27 A1A4V 70 
A1A4V H28 H28 H 0 1 N N N N N N -19.956 -29.586 -8.883  9.171   0.352  -0.463 H28 A1A4V 71 
A1A4V H29 H29 H 0 1 N N N N N N -20.738 -30.861 -6.968  7.924   1.883  0.962  H29 A1A4V 72 
A1A4V H30 H30 H 0 1 N N N N N N -19.785 -33.130 -6.469  5.643   1.342  1.701  H30 A1A4V 73 
A1A4V H31 H31 H 0 1 N N N N N N -14.623 -38.149 -7.258  3.374   3.084  -1.519 H31 A1A4V 74 
A1A4V H32 H32 H 0 1 N N N N N N -11.404 -39.921 -9.248  2.655   6.978  -0.281 H32 A1A4V 75 
A1A4V H33 H33 H 0 1 N N N N N N -10.843 -37.766 -10.333 2.096   6.233  1.996  H33 A1A4V 76 
A1A4V H34 H34 H 0 1 N N N N N N -12.226 -35.760 -9.851  2.184   3.812  2.542  H34 A1A4V 77 
A1A4V H35 H35 H 0 1 N N N N N N -15.954 -30.796 -6.561  -3.503  -0.400 0.349  H35 A1A4V 78 
A1A4V H36 H36 H 0 1 N N N N N N -15.852 -36.581 -7.042  3.486   1.302  -1.036 H36 A1A4V 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 
A1A4V C29 C28 DOUB Y N 1  
A1A4V C29 C30 SING Y N 2  
A1A4V C28 C27 SING Y N 3  
A1A4V C30 C31 DOUB Y N 4  
A1A4V C27 C26 DOUB Y N 5  
A1A4V C42 C43 DOUB Y N 6  
A1A4V C42 C41 SING Y N 7  
A1A4V C31 C26 SING Y N 8  
A1A4V C31 C32 SING Y N 9  
A1A4V C43 C38 SING Y N 10 
A1A4V C26 C25 SING Y N 11 
A1A4V C10 C09 DOUB Y N 12 
A1A4V C10 N11 SING Y N 13 
A1A4V C09 C08 SING Y N 14 
A1A4V C41 N40 DOUB Y N 15 
A1A4V C32 C33 DOUB Y N 16 
A1A4V O37 C36 DOUB N N 17 
A1A4V C38 C36 SING N N 18 
A1A4V C38 C39 DOUB Y N 19 
A1A4V N40 C39 SING Y N 20 
A1A4V C36 N35 SING N N 21 
A1A4V C25 C24 SING N N 22 
A1A4V C25 C34 DOUB Y N 23 
A1A4V N11 C12 DOUB Y N 24 
A1A4V C08 C07 DOUB Y N 25 
A1A4V C24 C23 SING N N 26 
A1A4V C33 C34 SING Y N 27 
A1A4V N35 C23 SING N N 28 
A1A4V C23 C22 SING N N 29 
A1A4V C12 C07 SING Y N 30 
A1A4V C07 C06 SING N N 31 
A1A4V N03 C04 SING N N 32 
A1A4V N03 C02 SING N N 33 
A1A4V C04 C05 SING N N 34 
A1A4V C22 S21 SING N N 35 
A1A4V C06 C05 SING N N 36 
A1A4V C19 C20 DOUB Y N 37 
A1A4V C19 C18 SING Y N 38 
A1A4V C20 C15 SING Y N 39 
A1A4V C13 C02 SING N N 40 
A1A4V C13 S21 SING N N 41 
A1A4V C13 C14 SING N N 42 
A1A4V C02 O01 DOUB N N 43 
A1A4V C14 C15 SING N N 44 
A1A4V C15 C16 DOUB Y N 45 
A1A4V C18 C17 DOUB Y N 46 
A1A4V C16 C17 SING Y N 47 
A1A4V C12 H1  SING N N 48 
A1A4V C14 H2  SING N N 49 
A1A4V C14 H3  SING N N 50 
A1A4V C16 H4  SING N N 51 
A1A4V C19 H5  SING N N 52 
A1A4V C20 H6  SING N N 53 
A1A4V C22 H7  SING N N 54 
A1A4V C22 H8  SING N N 55 
A1A4V C23 H9  SING N N 56 
A1A4V C10 H10 SING N N 57 
A1A4V C13 H11 SING N N 58 
A1A4V C17 H12 SING N N 59 
A1A4V C18 H13 SING N N 60 
A1A4V C04 H14 SING N N 61 
A1A4V C04 H15 SING N N 62 
A1A4V C05 H16 SING N N 63 
A1A4V C05 H17 SING N N 64 
A1A4V C06 H18 SING N N 65 
A1A4V C06 H19 SING N N 66 
A1A4V C08 H20 SING N N 67 
A1A4V C09 H21 SING N N 68 
A1A4V C24 H22 SING N N 69 
A1A4V C24 H23 SING N N 70 
A1A4V C27 H24 SING N N 71 
A1A4V C28 H25 SING N N 72 
A1A4V C29 H26 SING N N 73 
A1A4V C30 H27 SING N N 74 
A1A4V C32 H28 SING N N 75 
A1A4V C33 H29 SING N N 76 
A1A4V C34 H30 SING N N 77 
A1A4V C39 H31 SING N N 78 
A1A4V C41 H32 SING N N 79 
A1A4V C42 H33 SING N N 80 
A1A4V C43 H34 SING N N 81 
A1A4V N03 H35 SING N N 82 
A1A4V N35 H36 SING N N 83 
# 
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 
A1A4V SMILES           ACDLabs              14.52 "O=C(NC(Cc1cccc2ccccc21)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1"                                                                                                                                                                             
A1A4V InChI            InChI                1.06  "InChI=1S/C36H36N4O2S/c41-35(31-17-9-20-38-25-31)40-32(23-30-16-6-15-29-14-4-5-18-33(29)30)26-43-34(22-27-10-2-1-3-11-27)36(42)39-21-8-13-28-12-7-19-37-24-28/h1-7,9-12,14-20,24-25,32,34H,8,13,21-23,26H2,(H,39,42)(H,40,41)/t32-,34+/m0/s1" 
A1A4V InChIKey         InChI                1.06  WKMPCQFZMNPMMH-UZNNEEJFSA-N                                                                                                                                                                                                                   
A1A4V SMILES_CANONICAL CACTVS               3.385 "O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3cccc4ccccc34)NC(=O)c5cccnc5"                                                                                                                                                                    
A1A4V SMILES           CACTVS               3.385 "O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3cccc4ccccc34)NC(=O)c5cccnc5"                                                                                                                                                                       
A1A4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@H](C(=O)NCCCc2cccnc2)SC[C@H](Cc3cccc4c3cccc4)NC(=O)c5cccnc5"                                                                                                                                                                   
A1A4V SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(=O)NCCCc2cccnc2)SCC(Cc3cccc4c3cccc4)NC(=O)c5cccnc5"                                                                                                                                                                           
# 
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 
A1A4V "SYSTEMATIC NAME" ACDLabs              14.52 "N-[(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide"             
A1A4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-propan-2-yl]pyridine-3-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 
A1A4V "Create component" 2024-09-05 RCSB 
A1A4V "Initial release"  2025-01-08 RCSB 
# 
