data_A1A4K
# 
_chem_comp.id                                    A1A4K 
_chem_comp.name                                  "N-[(2S)-1-(naphthalen-1-yl)-3-{[(2S)-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                     2024-09-03 
_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                     A1A4K 
_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        9COX 
_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 
A1A4K C01 C1  C 0 1 N N N N N N -20.337 -22.649 -6.339  7.304  -1.536 0.706  C01 A1A4K 1  
A1A4K C02 C2  C 0 1 N N N N N N -20.218 -21.359 -5.502  6.264  -0.560 0.153  C02 A1A4K 2  
A1A4K C03 C3  C 0 1 N N N N N N -20.263 -20.060 -6.334  4.982  -0.657 0.982  C03 A1A4K 3  
A1A4K C05 C4  C 0 1 N N N N N N -21.625 -18.651 -4.672  2.771  0.366  1.029  C05 A1A4K 4  
A1A4K C06 C5  C 0 1 N N S N N N -22.850 -17.786 -4.308  1.746  1.328  0.484  C06 A1A4K 5  
A1A4K C08 C6  C 0 1 N N N N N N -24.430 -16.688 -6.601  -0.160 -0.755 0.185  C08 A1A4K 6  
A1A4K C09 C7  C 0 1 N N S N N N -23.823 -17.449 -7.789  -1.582 -1.256 0.450  C09 A1A4K 7  
A1A4K C11 C8  C 0 1 N N N N N N -24.469 -19.776 -8.301  -3.391 0.350  0.738  C11 A1A4K 8  
A1A4K C13 C9  C 0 1 N N N N N N -24.123 -18.658 -4.230  2.048  2.738  0.995  C13 A1A4K 9  
A1A4K C14 C10 C 0 1 Y N N N N N -24.927 -18.246 -2.986  1.114  3.721  0.338  C14 A1A4K 10 
A1A4K C15 C11 C 0 1 Y N N N N N -25.017 -17.793 -0.609  -0.902 5.012  0.381  C15 A1A4K 11 
A1A4K C16 C12 C 0 1 Y N N N N N -26.373 -17.466 -0.718  -0.600 5.525  -0.867 C16 A1A4K 12 
A1A4K C17 C13 C 0 1 Y N N N N N -27.000 -17.528 -1.967  0.555  5.130  -1.516 C17 A1A4K 13 
A1A4K C18 C14 C 0 1 Y N N N N N -26.280 -17.914 -3.102  1.412  4.228  -0.913 C18 A1A4K 14 
A1A4K C19 C15 C 0 1 Y N N N N N -24.292 -18.181 -1.741  -0.045 4.111  0.983  C19 A1A4K 15 
A1A4K C20 C16 C 0 1 N N N N N N -23.218 -16.501 -8.849  -1.779 -2.613 -0.227 C20 A1A4K 16 
A1A4K C21 C17 C 0 1 Y N N N N N -22.238 -17.301 -9.729  -3.124 -3.175 0.155  C21 A1A4K 17 
A1A4K C22 C18 C 0 1 Y N N N N N -22.763 -18.019 -10.809 -3.243 -3.987 1.240  C22 A1A4K 18 
A1A4K C23 C19 C 0 1 Y N N N N N -20.857 -17.347 -9.456  -4.264 -2.857 -0.604 C23 A1A4K 19 
A1A4K C24 C20 C 0 1 Y N N N N N -20.019 -18.103 -10.282 -5.520 -3.395 -0.229 C24 A1A4K 20 
A1A4K C25 C21 C 0 1 Y N N N N N -20.548 -18.812 -11.363 -5.602 -4.235 0.895  C25 A1A4K 21 
A1A4K C26 C22 C 0 1 Y N N N N N -21.918 -18.772 -11.627 -4.479 -4.512 1.612  C26 A1A4K 22 
A1A4K C28 C23 C 0 1 Y N N N N N -25.286 -20.926 -8.880  -4.440 1.232  0.184  C28 A1A4K 23 
A1A4K C29 C24 C 0 1 Y N N N N N -19.672 -22.576 -7.728  8.567  -1.441 -0.111 C29 A1A4K 24 
A1A4K C30 C25 C 0 1 Y N N N N N -20.481 -22.447 -8.864  9.564  -0.545 0.241  C30 A1A4K 25 
A1A4K C31 C26 C 0 1 Y N N N N N -19.857 -22.385 -10.115 10.709 -0.491 -0.540 C31 A1A4K 26 
A1A4K C32 C27 C 0 1 Y N N N N N -18.462 -22.459 -10.193 10.817 -1.327 -1.635 C32 A1A4K 27 
A1A4K C34 C28 C 0 1 Y N N N N N -18.278 -22.649 -7.863  8.747  -2.249 -1.217 C34 A1A4K 28 
A1A4K C35 C29 C 0 1 Y N N N N N -26.043 -21.713 -8.018  -4.567 1.404  -1.194 C35 A1A4K 29 
A1A4K C37 C30 C 0 1 Y N N N N N -26.725 -23.066 -9.797  -6.347 2.840  -0.912 C37 A1A4K 30 
A1A4K C38 C31 C 0 1 Y N N N N N -25.965 -22.319 -10.701 -6.291 2.718  0.465  C38 A1A4K 31 
A1A4K C39 C32 C 0 1 Y N N N N N -25.220 -21.231 -10.240 -5.327 1.904  1.034  C39 A1A4K 32 
A1A4K C40 C33 C 0 1 Y N N N N N -20.294 -16.644 -8.376  -4.182 -2.017 -1.727 C40 A1A4K 33 
A1A4K C41 C34 C 0 1 Y N N N N N -18.913 -16.700 -8.129  -5.307 -1.731 -2.438 C41 A1A4K 34 
A1A4K C42 C35 C 0 1 Y N N N N N -18.083 -17.459 -8.961  -6.542 -2.260 -2.069 C42 A1A4K 35 
A1A4K C43 C36 C 0 1 Y N N N N N -18.642 -18.158 -10.036 -6.660 -3.077 -0.987 C43 A1A4K 36 
A1A4K N04 N1  N 0 1 N N N N N N -21.445 -19.236 -6.014  3.986  0.278  0.453  N04 A1A4K 37 
A1A4K N10 N2  N 0 1 N N N N N N -24.793 -18.358 -8.427  -2.547 -0.295 -0.090 N10 A1A4K 38 
A1A4K N33 N3  N 0 1 Y N N N N N -17.723 -22.588 -9.083  9.847  -2.167 -1.940 N33 A1A4K 39 
A1A4K N36 N4  N 0 1 Y N N N N N -26.740 -22.742 -8.499  -5.502 2.190  -1.688 N36 A1A4K 40 
A1A4K O12 O1  O 0 1 N N N N N N -20.814 -18.839 -3.812  2.502  -0.328 1.987  O12 A1A4K 41 
A1A4K O27 O2  O 0 1 N N N N N N -23.482 -20.070 -7.709  -3.290 0.208  1.941  O27 A1A4K 42 
A1A4K S07 S1  S 0 1 N N N N N N -23.034 -16.394 -5.478  0.093  0.826  1.037  S07 A1A4K 43 
A1A4K H1  H1  H 0 1 N N N N N N -21.405 -22.868 -6.481  7.523  -1.285 1.744  H1  A1A4K 44 
A1A4K H2  H2  H 0 1 N N N N N N -19.866 -23.468 -5.776  6.913  -2.552 0.653  H2  A1A4K 45 
A1A4K H3  H3  H 0 1 N N N N N N -21.049 -21.337 -4.782  6.655  0.456  0.206  H3  A1A4K 46 
A1A4K H4  H4  H 0 1 N N N N N N -19.262 -21.387 -4.958  6.045  -0.812 -0.885 H4  A1A4K 47 
A1A4K H5  H5  H 0 1 N N N N N N -20.293 -20.323 -7.402  4.591  -1.673 0.929  H5  A1A4K 48 
A1A4K H6  H6  H 0 1 N N N N N N -19.355 -19.474 -6.126  5.200  -0.405 2.020  H6  A1A4K 49 
A1A4K H7  H7  H 0 1 N N N N N N -22.677 -17.327 -3.324  1.783  1.319  -0.605 H7  A1A4K 50 
A1A4K H8  H8  H 0 1 N N N N N N -24.867 -15.735 -6.934  0.558  -1.486 0.555  H8  A1A4K 51 
A1A4K H9  H9  H 0 1 N N N N N N -25.204 -17.294 -6.107  -0.018 -0.617 -0.887 H9  A1A4K 52 
A1A4K H10 H10 H 0 1 N N N N N N -22.997 -18.060 -7.395  -1.735 -1.360 1.524  H10 A1A4K 53 
A1A4K H11 H11 H 0 1 N N N N N N -24.733 -18.504 -5.133  1.910  2.771  2.075  H11 A1A4K 54 
A1A4K H12 H12 H 0 1 N N N N N N -23.841 -19.719 -4.154  3.079  2.999  0.752  H12 A1A4K 55 
A1A4K H13 H13 H 0 1 N N N N N N -24.528 -17.746 0.353   -1.807 5.317  0.885  H13 A1A4K 56 
A1A4K H14 H14 H 0 1 N N N N N N -26.932 -17.168 0.157   -1.270 6.229  -1.338 H14 A1A4K 57 
A1A4K H15 H15 H 0 1 N N N N N N -28.047 -17.276 -2.055  0.790  5.530  -2.491 H15 A1A4K 58 
A1A4K H16 H16 H 0 1 N N N N N N -26.768 -17.955 -4.065  2.315  3.921  -1.419 H16 A1A4K 59 
A1A4K H17 H17 H 0 1 N N N N N N -23.245 -18.430 -1.654  -0.280 3.711  1.959  H17 A1A4K 60 
A1A4K H18 H18 H 0 1 N N N N N N -22.681 -15.682 -8.349  -1.731 -2.490 -1.309 H18 A1A4K 61 
A1A4K H19 H19 H 0 1 N N N N N N -24.021 -16.085 -9.475  -0.994 -3.298 0.096  H19 A1A4K 62 
A1A4K H20 H20 H 0 1 N N N N N N -23.824 -17.991 -11.010 -2.365 -4.230 1.821  H20 A1A4K 63 
A1A4K H21 H21 H 0 1 N N N N N N -19.895 -19.393 -11.997 -6.553 -4.652 1.192  H21 A1A4K 64 
A1A4K H22 H22 H 0 1 N N N N N N -22.324 -19.323 -12.463 -4.545 -5.158 2.475  H22 A1A4K 65 
A1A4K H23 H23 H 0 1 N N N N N N -21.556 -22.397 -8.777  9.453  0.097  1.103  H23 A1A4K 66 
A1A4K H24 H24 H 0 1 N N N N N N -20.448 -22.281 -11.013 11.506 0.195  -0.295 H24 A1A4K 67 
A1A4K H25 H25 H 0 1 N N N N N N -17.977 -22.412 -11.157 11.705 -1.292 -2.248 H25 A1A4K 68 
A1A4K H26 H26 H 0 1 N N N N N N -17.654 -22.754 -6.988  7.977  -2.953 -1.495 H26 A1A4K 69 
A1A4K H27 H27 H 0 1 N N N N N N -26.066 -21.491 -6.961  -3.893 0.889  -1.863 H27 A1A4K 70 
A1A4K H28 H28 H 0 1 N N N N N N -27.303 -23.908 -10.148 -7.099 3.474  -1.359 H28 A1A4K 71 
A1A4K H29 H29 H 0 1 N N N N N N -25.954 -22.581 -11.749 -6.992 3.251  1.089  H29 A1A4K 72 
A1A4K H30 H30 H 0 1 N N N N N N -24.613 -20.645 -10.914 -5.261 1.790  2.106  H30 A1A4K 73 
A1A4K H31 H31 H 0 1 N N N N N N -20.930 -16.056 -7.731  -3.231 -1.599 -2.024 H31 A1A4K 74 
A1A4K H32 H32 H 0 1 N N N N N N -18.491 -16.157 -7.296  -5.241 -1.084 -3.300 H32 A1A4K 75 
A1A4K H33 H33 H 0 1 N N N N N N -17.020 -17.505 -8.775  -7.419 -2.017 -2.650 H33 A1A4K 76 
A1A4K H34 H34 H 0 1 N N N N N N -18.006 -18.745 -10.682 -7.623 -3.480 -0.713 H34 A1A4K 77 
A1A4K H35 H35 H 0 1 N N N N N N -22.135 -19.072 -6.719  4.201  0.833  -0.313 H35 A1A4K 78 
A1A4K H36 H36 H 0 1 N N N N N N -25.607 -18.030 -8.907  -2.578 -0.124 -1.045 H36 A1A4K 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 
A1A4K C26 C25 DOUB Y N 1  
A1A4K C26 C22 SING Y N 2  
A1A4K C25 C24 SING Y N 3  
A1A4K C22 C21 DOUB Y N 4  
A1A4K C38 C39 DOUB Y N 5  
A1A4K C38 C37 SING Y N 6  
A1A4K C24 C43 DOUB Y N 7  
A1A4K C24 C23 SING Y N 8  
A1A4K C39 C28 SING Y N 9  
A1A4K C32 C31 DOUB Y N 10 
A1A4K C32 N33 SING Y N 11 
A1A4K C31 C30 SING Y N 12 
A1A4K C43 C42 SING Y N 13 
A1A4K C37 N36 DOUB Y N 14 
A1A4K C21 C23 SING Y N 15 
A1A4K C21 C20 SING N N 16 
A1A4K C23 C40 DOUB Y N 17 
A1A4K N33 C34 DOUB Y N 18 
A1A4K C42 C41 DOUB Y N 19 
A1A4K C28 C11 SING N N 20 
A1A4K C28 C35 DOUB Y N 21 
A1A4K C30 C29 DOUB Y N 22 
A1A4K C20 C09 SING N N 23 
A1A4K N36 C35 SING Y N 24 
A1A4K N10 C11 SING N N 25 
A1A4K N10 C09 SING N N 26 
A1A4K C40 C41 SING Y N 27 
A1A4K C11 O27 DOUB N N 28 
A1A4K C34 C29 SING Y N 29 
A1A4K C09 C08 SING N N 30 
A1A4K C29 C01 SING N N 31 
A1A4K C08 S07 SING N N 32 
A1A4K C01 C02 SING N N 33 
A1A4K C03 N04 SING N N 34 
A1A4K C03 C02 SING N N 35 
A1A4K N04 C05 SING N N 36 
A1A4K S07 C06 SING N N 37 
A1A4K C05 C06 SING N N 38 
A1A4K C05 O12 DOUB N N 39 
A1A4K C06 C13 SING N N 40 
A1A4K C13 C14 SING N N 41 
A1A4K C18 C14 DOUB Y N 42 
A1A4K C18 C17 SING Y N 43 
A1A4K C14 C19 SING Y N 44 
A1A4K C17 C16 DOUB Y N 45 
A1A4K C19 C15 DOUB Y N 46 
A1A4K C16 C15 SING Y N 47 
A1A4K C01 H1  SING N N 48 
A1A4K C01 H2  SING N N 49 
A1A4K C02 H3  SING N N 50 
A1A4K C02 H4  SING N N 51 
A1A4K C03 H5  SING N N 52 
A1A4K C03 H6  SING N N 53 
A1A4K C06 H7  SING N N 54 
A1A4K C08 H8  SING N N 55 
A1A4K C08 H9  SING N N 56 
A1A4K C09 H10 SING N N 57 
A1A4K C13 H11 SING N N 58 
A1A4K C13 H12 SING N N 59 
A1A4K C15 H13 SING N N 60 
A1A4K C16 H14 SING N N 61 
A1A4K C17 H15 SING N N 62 
A1A4K C18 H16 SING N N 63 
A1A4K C19 H17 SING N N 64 
A1A4K C20 H18 SING N N 65 
A1A4K C20 H19 SING N N 66 
A1A4K C22 H20 SING N N 67 
A1A4K C25 H21 SING N N 68 
A1A4K C26 H22 SING N N 69 
A1A4K C30 H23 SING N N 70 
A1A4K C31 H24 SING N N 71 
A1A4K C32 H25 SING N N 72 
A1A4K C34 H26 SING N N 73 
A1A4K C35 H27 SING N N 74 
A1A4K C37 H28 SING N N 75 
A1A4K C38 H29 SING N N 76 
A1A4K C39 H30 SING N N 77 
A1A4K C40 H31 SING N N 78 
A1A4K C41 H32 SING N N 79 
A1A4K C42 H33 SING N N 80 
A1A4K C43 H34 SING N N 81 
A1A4K N04 H35 SING N N 82 
A1A4K N10 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 
A1A4K SMILES           ACDLabs              14.52 "O=C(NC(Cc1cccc2ccccc21)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1"                                                                                                                                                                             
A1A4K 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" 
A1A4K InChIKey         InChI                1.06  WKMPCQFZMNPMMH-TWJUONSBSA-N                                                                                                                                                                                                                   
A1A4K SMILES_CANONICAL CACTVS               3.385 "O=C(NCCCc1cccnc1)[C@H](Cc2ccccc2)SC[C@H](Cc3cccc4ccccc34)NC(=O)c5cccnc5"                                                                                                                                                                     
A1A4K SMILES           CACTVS               3.385 "O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3cccc4ccccc34)NC(=O)c5cccnc5"                                                                                                                                                                       
A1A4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](C(=O)NCCCc2cccnc2)SC[C@H](Cc3cccc4c3cccc4)NC(=O)c5cccnc5"                                                                                                                                                                  
A1A4K 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 
A1A4K "SYSTEMATIC NAME" ACDLabs              14.52 "N-[(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide"             
A1A4K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{S})-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 
A1A4K "Create component" 2024-09-03 RCSB 
A1A4K "Initial release"  2025-01-08 RCSB 
# 
