data_A1A06
# 
_chem_comp.id                                    A1A06 
_chem_comp.name                                  "(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H33 F3 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-05 
_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                        586.668 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A06 
_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        9COS 
_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 
A1A06 C02 C1  C 0 1 N N N N N N -11.228 -37.109 -10.804 -7.260 -3.430 -0.278 C02 A1A06 1  
A1A06 C05 C2  C 0 1 N N N N N N -12.546 -37.942 -10.613 -5.992 -2.969 0.392  C05 A1A06 2  
A1A06 C08 C3  C 0 1 N N N N N N -14.031 -35.911 -10.864 -4.223 -1.326 0.724  C08 A1A06 3  
A1A06 C09 C4  C 0 1 N N N N N N -14.777 -35.003 -9.783  -3.839 0.031  0.193  C09 A1A06 4  
A1A06 C12 C5  C 0 1 N N S N N N -16.735 -34.414 -8.175  -2.356 1.964  0.136  C12 A1A06 5  
A1A06 C13 C6  C 0 1 N N N N N N -16.558 -35.027 -6.733  -0.848 2.165  0.296  C13 A1A06 6  
A1A06 C15 C7  C 0 1 N N R N N N -14.695 -32.540 -5.824  1.773  1.258  -0.310 C15 A1A06 7  
A1A06 C16 C8  C 0 1 N N N N N N -13.648 -32.183 -4.736  2.205  2.639  -0.808 C16 A1A06 8  
A1A06 C17 C9  C 0 1 Y N N N N N -13.410 -30.683 -4.454  3.601  2.934  -0.323 C17 A1A06 9  
A1A06 C18 C10 C 0 1 Y N N N N N -12.732 -29.847 -5.365  3.798  3.439  0.949  C18 A1A06 10 
A1A06 C19 C11 C 0 1 Y N N N N N -12.508 -28.484 -5.108  5.078  3.710  1.394  C19 A1A06 11 
A1A06 C20 C12 C 0 1 Y N N N N N -12.961 -27.913 -3.917  6.162  3.475  0.567  C20 A1A06 12 
A1A06 C21 C13 C 0 1 Y N N N N N -13.634 -28.717 -2.993  5.964  2.970  -0.704 C21 A1A06 13 
A1A06 C22 C14 C 0 1 Y N N N N N -13.854 -30.081 -3.256  4.684  2.695  -1.147 C22 A1A06 14 
A1A06 C23 C15 C 0 1 N N N N N N -16.023 -31.696 -5.689  2.633  0.201  -0.954 C23 A1A06 15 
A1A06 C26 C16 C 0 1 N N N N N N -17.858 -30.166 -6.717  4.661  -1.147 -1.039 C26 A1A06 16 
A1A06 C27 C17 C 0 1 N N N N N N -17.758 -28.875 -5.822  5.950  -1.317 -0.233 C27 A1A06 17 
A1A06 C28 C18 C 0 1 N N N N N N -17.909 -27.492 -6.543  6.823  -2.390 -0.886 C28 A1A06 18 
A1A06 C29 C19 C 0 1 Y N N N N N -18.579 -27.480 -7.929  8.093  -2.557 -0.092 C29 A1A06 19 
A1A06 C30 C20 C 0 1 Y N N N N N -17.871 -27.507 -9.145  8.155  -3.472 0.948  C30 A1A06 20 
A1A06 C31 C21 C 0 1 Y N N N N N -18.527 -27.492 -10.391 9.345  -3.592 1.651  C31 A1A06 21 
A1A06 C32 C22 C 0 1 Y N N N N N -19.931 -27.448 -10.404 10.420 -2.800 1.295  C32 A1A06 22 
A1A06 C34 C23 C 0 1 Y N N N N N -19.984 -27.436 -8.064  9.211  -1.804 -0.394 C34 A1A06 23 
A1A06 C35 C24 C 0 1 N N N N N N -18.277 -34.227 -8.531  -3.102 3.047  0.918  C35 A1A06 24 
A1A06 C36 C25 C 0 1 Y N N N N N -18.673 -33.015 -9.396  -4.582 2.923  0.661  C36 A1A06 25 
A1A06 C37 C26 C 0 1 Y N N N N N -19.599 -32.036 -8.964  -5.360 2.124  1.477  C37 A1A06 26 
A1A06 C38 C27 C 0 1 Y N N N N N -19.952 -30.934 -9.760  -6.717 2.010  1.242  C38 A1A06 27 
A1A06 C39 C28 C 0 1 Y N N N N N -19.392 -30.778 -11.031 -7.296 2.695  0.190  C39 A1A06 28 
A1A06 C40 C29 C 0 1 Y N N N N N -18.477 -31.726 -11.489 -6.518 3.494  -0.626 C40 A1A06 29 
A1A06 C41 C30 C 0 1 Y N N N N N -18.132 -32.821 -10.680 -5.161 3.613  -0.387 C41 A1A06 30 
A1A06 F01 F1  F 0 1 N N N N N N -10.076 -37.802 -10.650 -7.617 -4.689 0.214  F01 A1A06 31 
A1A06 F03 F2  F 0 1 N N N N N N -11.091 -36.067 -9.926  -8.287 -2.517 -0.012 F03 A1A06 32 
A1A06 F04 F3  F 0 1 N N N N N N -11.099 -36.540 -12.026 -7.055 -3.510 -1.660 F04 A1A06 33 
A1A06 N07 N1  N 0 1 N N N N N N -13.805 -37.355 -10.640 -5.456 -1.774 0.072  N07 A1A06 34 
A1A06 N11 N2  N 0 1 N N N N N N -16.023 -35.276 -9.191  -2.730 0.644  0.652  N11 A1A06 35 
A1A06 N25 N3  N 0 1 N N N N N N -16.605 -30.998 -6.775  3.825  -0.119 -0.413 N25 A1A06 36 
A1A06 N33 N4  N 0 1 Y N N N N N -20.643 -27.421 -9.249  10.324 -1.940 0.300  N33 A1A06 37 
A1A06 O06 O1  O 0 1 N N N N N N -12.316 -39.131 -10.435 -5.453 -3.673 1.219  O06 A1A06 38 
A1A06 O10 O2  O 0 1 N N N N N N -14.182 -33.972 -9.467  -4.527 0.570  -0.647 O10 A1A06 39 
A1A06 O24 O3  O 0 1 N N N N N N -16.580 -31.632 -4.592  2.252  -0.362 -1.959 O24 A1A06 40 
A1A06 S14 S1  S 0 1 N N N N N N -15.034 -34.444 -5.784  0.036  0.974  -0.748 S14 A1A06 41 
A1A06 H1  H1  H 0 1 N N N N N N -13.038 -35.462 -11.014 -3.424 -2.038 0.516  H1  A1A06 42 
A1A06 H2  H2  H 0 1 N N N N N N -14.614 -35.829 -11.793 -4.383 -1.263 1.800  H2  A1A06 43 
A1A06 H3  H3  H 0 1 N N N N N N -16.271 -33.417 -8.175  -2.621 2.029  -0.919 H3  A1A06 44 
A1A06 H4  H4  H 0 1 N N N N N N -17.447 -34.764 -6.141  -0.583 3.179  -0.005 H4  A1A06 45 
A1A06 H5  H5  H 0 1 N N N N N N -16.496 -36.121 -6.835  -0.570 2.012  1.339  H5  A1A06 46 
A1A06 H6  H6  H 0 1 N N N N N N -14.258 -32.348 -6.815  1.888  1.210  0.772  H6  A1A06 47 
A1A06 H7  H7  H 0 1 N N N N N N -13.976 -32.649 -3.795  2.188  2.654  -1.898 H7  A1A06 48 
A1A06 H8  H8  H 0 1 N N N N N N -12.687 -32.619 -5.046  1.519  3.395  -0.424 H8  A1A06 49 
A1A06 H9  H9  H 0 1 N N N N N N -12.373 -30.269 -6.292  2.952  3.623  1.594  H9  A1A06 50 
A1A06 H10 H10 H 0 1 N N N N N N -11.985 -27.877 -5.832  5.233  4.105  2.387  H10 A1A06 51 
A1A06 H11 H11 H 0 1 N N N N N N -12.794 -26.866 -3.713  7.162  3.688  0.915  H11 A1A06 52 
A1A06 H12 H12 H 0 1 N N N N N N -13.989 -28.287 -2.068  6.811  2.787  -1.349 H12 A1A06 53 
A1A06 H13 H13 H 0 1 N N N N N N -14.374 -30.682 -2.525  4.530  2.296  -2.139 H13 A1A06 54 
A1A06 H14 H14 H 0 1 N N N N N N -18.107 -29.853 -7.742  4.906  -0.846 -2.057 H14 A1A06 55 
A1A06 H15 H15 H 0 1 N N N N N N -18.668 -30.795 -6.319  4.119  -2.093 -1.060 H15 A1A06 56 
A1A06 H16 H16 H 0 1 N N N N N N -18.548 -28.939 -5.059  6.492  -0.371 -0.211 H16 A1A06 57 
A1A06 H17 H17 H 0 1 N N N N N N -16.773 -28.887 -5.332  5.705  -1.618 0.786  H17 A1A06 58 
A1A06 H18 H18 H 0 1 N N N N N N -16.900 -27.071 -6.662  6.281  -3.336 -0.907 H18 A1A06 59 
A1A06 H19 H19 H 0 1 N N N N N N -18.503 -26.841 -5.885  7.068  -2.089 -1.904 H19 A1A06 60 
A1A06 H20 H20 H 0 1 N N N N N N -16.792 -27.540 -9.122  7.298  -4.077 1.204  H20 A1A06 61 
A1A06 H21 H21 H 0 1 N N N N N N -17.965 -27.514 -11.313 9.429  -4.294 2.467  H21 A1A06 62 
A1A06 H22 H22 H 0 1 N N N N N N -20.453 -27.435 -11.349 11.350 -2.887 1.837  H22 A1A06 63 
A1A06 H23 H23 H 0 1 N N N N N N -20.575 -27.413 -7.160  9.172  -1.092 -1.205 H23 A1A06 64 
A1A06 H24 H24 H 0 1 N N N N N N -18.825 -34.145 -7.581  -2.906 2.926  1.983  H24 A1A06 65 
A1A06 H25 H25 H 0 1 N N N N N N -18.602 -35.132 -9.065  -2.758 4.030  0.595  H25 A1A06 66 
A1A06 H26 H26 H 0 1 N N N N N N -20.050 -32.140 -7.988  -4.907 1.588  2.299  H26 A1A06 67 
A1A06 H27 H27 H 0 1 N N N N N N -20.658 -30.206 -9.389  -7.325 1.385  1.879  H27 A1A06 68 
A1A06 H28 H28 H 0 1 N N N N N N -19.664 -29.936 -11.650 -8.357 2.606  0.006  H28 A1A06 69 
A1A06 H29 H29 H 0 1 N N N N N N -18.033 -31.618 -12.468 -6.970 4.030  -1.448 H29 A1A06 70 
A1A06 H30 H30 H 0 1 N N N N N N -17.423 -33.543 -11.059 -4.553 4.238  -1.024 H30 A1A06 71 
A1A06 H31 H31 H 0 1 N N N N N N -14.603 -37.942 -10.500 -5.887 -1.211 -0.590 H31 A1A06 72 
A1A06 H32 H32 H 0 1 N N N N N N -16.481 -36.120 -9.469  -2.179 0.213  1.324  H32 A1A06 73 
A1A06 H33 H33 H 0 1 N N N N N N -16.142 -31.064 -7.659  4.130  0.331  0.390  H33 A1A06 74 
# 
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 
A1A06 F04 C02 SING N N 1  
A1A06 C40 C39 DOUB Y N 2  
A1A06 C40 C41 SING Y N 3  
A1A06 C39 C38 SING Y N 4  
A1A06 C08 N07 SING N N 5  
A1A06 C08 C09 SING N N 6  
A1A06 C02 F01 SING N N 7  
A1A06 C02 C05 SING N N 8  
A1A06 C02 F03 SING N N 9  
A1A06 C41 C36 DOUB Y N 10 
A1A06 N07 C05 SING N N 11 
A1A06 C05 O06 DOUB N N 12 
A1A06 C32 C31 DOUB Y N 13 
A1A06 C32 N33 SING Y N 14 
A1A06 C31 C30 SING Y N 15 
A1A06 C09 O10 DOUB N N 16 
A1A06 C09 N11 SING N N 17 
A1A06 C38 C37 DOUB Y N 18 
A1A06 C36 C37 SING Y N 19 
A1A06 C36 C35 SING N N 20 
A1A06 N33 C34 DOUB Y N 21 
A1A06 N11 C12 SING N N 22 
A1A06 C30 C29 DOUB Y N 23 
A1A06 C35 C12 SING N N 24 
A1A06 C12 C13 SING N N 25 
A1A06 C34 C29 SING Y N 26 
A1A06 C29 C28 SING N N 27 
A1A06 N25 C26 SING N N 28 
A1A06 N25 C23 SING N N 29 
A1A06 C13 S14 SING N N 30 
A1A06 C26 C27 SING N N 31 
A1A06 C28 C27 SING N N 32 
A1A06 C15 S14 SING N N 33 
A1A06 C15 C23 SING N N 34 
A1A06 C15 C16 SING N N 35 
A1A06 C23 O24 DOUB N N 36 
A1A06 C18 C19 DOUB Y N 37 
A1A06 C18 C17 SING Y N 38 
A1A06 C19 C20 SING Y N 39 
A1A06 C16 C17 SING N N 40 
A1A06 C17 C22 DOUB Y N 41 
A1A06 C20 C21 DOUB Y N 42 
A1A06 C22 C21 SING Y N 43 
A1A06 C08 H1  SING N N 44 
A1A06 C08 H2  SING N N 45 
A1A06 C12 H3  SING N N 46 
A1A06 C13 H4  SING N N 47 
A1A06 C13 H5  SING N N 48 
A1A06 C15 H6  SING N N 49 
A1A06 C16 H7  SING N N 50 
A1A06 C16 H8  SING N N 51 
A1A06 C18 H9  SING N N 52 
A1A06 C19 H10 SING N N 53 
A1A06 C20 H11 SING N N 54 
A1A06 C21 H12 SING N N 55 
A1A06 C22 H13 SING N N 56 
A1A06 C26 H14 SING N N 57 
A1A06 C26 H15 SING N N 58 
A1A06 C27 H16 SING N N 59 
A1A06 C27 H17 SING N N 60 
A1A06 C28 H18 SING N N 61 
A1A06 C28 H19 SING N N 62 
A1A06 C30 H20 SING N N 63 
A1A06 C31 H21 SING N N 64 
A1A06 C32 H22 SING N N 65 
A1A06 C34 H23 SING N N 66 
A1A06 C35 H24 SING N N 67 
A1A06 C35 H25 SING N N 68 
A1A06 C37 H26 SING N N 69 
A1A06 C38 H27 SING N N 70 
A1A06 C39 H28 SING N N 71 
A1A06 C40 H29 SING N N 72 
A1A06 C41 H30 SING N N 73 
A1A06 N07 H31 SING N N 74 
A1A06 N11 H32 SING N N 75 
A1A06 N25 H33 SING N N 76 
# 
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 
A1A06 SMILES           ACDLabs              12.01 "FC(F)(F)C(=O)NCC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1"                                                                                                                                                                        
A1A06 InChI            InChI                1.06  "InChI=1S/C30H33F3N4O3S/c31-30(32,33)29(40)36-20-27(38)37-25(17-22-9-3-1-4-10-22)21-41-26(18-23-11-5-2-6-12-23)28(39)35-16-8-14-24-13-7-15-34-19-24/h1-7,9-13,15,19,25-26H,8,14,16-18,20-21H2,(H,35,39)(H,36,40)(H,37,38)/t25-,26+/m0/s1" 
A1A06 InChIKey         InChI                1.06  DWYGERMVFBUIQJ-IZZNHLLZSA-N                                                                                                                                                                                                               
A1A06 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)C(=O)NCC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3"                                                                                                                                                                
A1A06 SMILES           CACTVS               3.385 "FC(F)(F)C(=O)NCC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3"                                                                                                                                                                  
A1A06 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F"                                                                                                                                                             
A1A06 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F"                                                                                                                                                                      
# 
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 
A1A06 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide"                         
A1A06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoylamino]propyl]sulfanyl-~{N}-(3-pyridin-3-ylpropyl)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 
A1A06 "Create component" 2024-08-05 RCSB 
A1A06 "Initial release"  2025-01-08 RCSB 
# 
