data_A1A08
# 
_chem_comp.id                                    A1A08 
_chem_comp.name                                  "(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-(2,2,2-trifluoroacetamido)propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H30 F3 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                     2024-08-05 
_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                        529.617 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A08 
_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        9COT 
_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 
A1A08 C11 C1  C 0 1 N N R N N N -14.832 -32.749 -6.498  -0.446  0.869  0.328  C11 A1A08 1  
A1A08 C12 C2  C 0 1 N N N N N N -13.495 -32.199 -5.882  -0.554  2.395  0.334  C12 A1A08 2  
A1A08 C13 C3  C 0 1 Y N N N N N -13.564 -30.889 -5.077  -1.823  2.812  -0.364 C13 A1A08 3  
A1A08 C16 C4  C 0 1 Y N N N N N -13.652 -28.477 -3.557  -4.150  3.577  -1.645 C16 A1A08 4  
A1A08 C17 C5  C 0 1 Y N N N N N -13.173 -28.480 -4.864  -3.013  3.306  -2.382 C17 A1A08 5  
A1A08 C18 C6  C 0 1 Y N N N N N -13.128 -29.666 -5.604  -1.849  2.924  -1.742 C18 A1A08 6  
A1A08 C19 C7  C 0 1 N N N N N N -16.098 -31.845 -6.272  -1.557  0.284  1.162  C19 A1A08 7  
A1A08 C22 C8  C 0 1 N N N N N N -18.081 -30.482 -7.307  -3.850  -0.497 1.424  C22 A1A08 8  
A1A08 C23 C9  C 0 1 N N N N N N -17.913 -29.205 -6.391  -5.111  -0.635 0.569  C23 A1A08 9  
A1A08 C24 C10 C 0 1 N N N N N N -18.161 -27.813 -7.042  -6.239  -1.229 1.415  C24 A1A08 10 
A1A08 C25 C11 C 0 1 Y N N N N N -18.728 -27.839 -8.456  -7.481  -1.364 0.572  C25 A1A08 11 
A1A08 C26 C12 C 0 1 Y N N N N N -20.114 -27.822 -8.707  -7.721  -2.524 -0.140 C26 A1A08 12 
A1A08 C29 C13 C 0 1 Y N N N N N -18.480 -27.915 -10.889 -9.530  -0.498 -0.282 C29 A1A08 13 
A1A08 C30 C14 C 0 1 Y N N N N N -17.926 -27.886 -9.605  -8.401  -0.329 0.506  C30 A1A08 14 
A1A08 C31 C15 C 0 1 N N N N N N -18.230 -34.975 -8.582  4.760   1.306  -0.726 C31 A1A08 15 
A1A08 C32 C16 C 0 1 Y N N N N N -18.521 -33.707 -9.406  6.158   1.171  -0.180 C32 A1A08 16 
A1A08 C33 C17 C 0 1 Y N N N N N -19.720 -32.991 -9.270  6.906   0.045  -0.465 C33 A1A08 17 
A1A08 C34 C18 C 0 1 Y N N N N N -19.989 -31.840 -10.021 8.188   -0.079 0.036  C34 A1A08 18 
A1A08 C35 C19 C 0 1 Y N N N N N -19.060 -31.361 -10.939 8.722   0.924  0.823  C35 A1A08 19 
A1A08 C36 C20 C 0 1 Y N N N N N -17.862 -32.052 -11.093 7.974   2.051  1.109  C36 A1A08 20 
A1A08 C02 C21 C 0 1 N N N N N N -14.400 -37.427 -10.350 4.129   -3.008 -0.585 C02 A1A08 21 
A1A08 C05 C22 C 0 1 N N N N N N -15.038 -36.198 -9.650  3.888   -1.525 -0.703 C05 A1A08 22 
A1A08 C08 C23 C 0 1 N N S N N N -16.732 -35.188 -8.088  3.763   0.706  0.268  C08 A1A08 23 
A1A08 C09 C24 C 0 1 N N N N N N -16.640 -35.372 -6.529  2.337   0.953  -0.227 C09 A1A08 24 
A1A08 C14 C25 C 0 1 Y N N N N N -14.027 -30.865 -3.752  -2.962  3.077  0.372  C14 A1A08 25 
A1A08 C15 C26 C 0 1 Y N N N N N -14.079 -29.682 -3.006  -4.126  3.459  -0.268 C15 A1A08 26 
A1A08 C28 C27 C 0 1 Y N N N N N -19.873 -27.891 -11.017 -9.699  -1.685 -0.969 C28 A1A08 27 
A1A08 C37 C28 C 0 1 Y N N N N N -17.601 -33.204 -10.338 6.694   2.177  0.602  C37 A1A08 28 
A1A08 F01 F1  F 0 1 N N N N N N -14.419 -37.325 -11.729 5.433   -3.234 -0.132 F01 A1A08 29 
A1A08 F03 F2  F 0 1 N N N N N N -13.079 -37.600 -10.091 3.218   -3.557 0.325  F03 A1A08 30 
A1A08 F04 F3  F 0 1 N N N N N N -14.961 -38.633 -10.114 3.958   -3.610 -1.836 F04 A1A08 31 
A1A08 N07 N1  N 0 1 N N N N N N -16.104 -36.358 -8.792  3.997   -0.736 0.384  N07 A1A08 32 
A1A08 N21 N2  N 0 1 N N N N N N -16.838 -31.334 -7.388  -2.770  0.072  0.614  N21 A1A08 33 
A1A08 N27 N3  N 0 1 Y N N N N N -20.685 -27.846 -9.934  -8.806  -2.650 -0.879 N27 A1A08 34 
A1A08 O06 O1  O 0 1 N N N N N N -14.519 -35.131 -9.931  3.597   -1.042 -1.777 O06 A1A08 35 
A1A08 O20 O2  O 0 1 N N N N N N -16.500 -31.615 -5.139  -1.360  0.005  2.325  O20 A1A08 36 
A1A08 S10 S1  S 0 1 N N N N N N -15.135 -34.508 -5.799  1.155   0.374  1.022  S10 A1A08 37 
A1A08 H1  H1  H 0 1 N N N N N N -14.689 -32.889 -7.580  -0.528  0.503  -0.695 H1  A1A08 38 
A1A08 H2  H2  H 0 1 N N N N N N -13.098 -32.976 -5.212  -0.571  2.755  1.363  H2  A1A08 39 
A1A08 H3  H3  H 0 1 N N N N N N -12.792 -32.037 -6.713  0.304   2.822  -0.186 H3  A1A08 40 
A1A08 H4  H4  H 0 1 N N N N N N -13.691 -27.562 -2.984  -5.060  3.875  -2.146 H4  A1A08 41 
A1A08 H5  H5  H 0 1 N N N N N N -12.833 -27.558 -5.311  -3.032  3.398  -3.458 H5  A1A08 42 
A1A08 H6  H6  H 0 1 N N N N N N -12.745 -29.638 -6.613  -0.960  2.713  -2.318 H6  A1A08 43 
A1A08 H7  H7  H 0 1 N N N N N N -18.342 -30.150 -8.323  -4.055  0.159  2.270  H7  A1A08 44 
A1A08 H8  H8  H 0 1 N N N N N N -18.898 -31.096 -6.901  -3.551  -1.479 1.791  H8  A1A08 45 
A1A08 H9  H9  H 0 1 N N N N N N -18.618 -29.306 -5.553  -5.411  0.347  0.202  H9  A1A08 46 
A1A08 H10 H10 H 0 1 N N N N N N -17.201 -27.278 -7.072  -5.940  -2.211 1.781  H10 A1A08 47 
A1A08 H11 H11 H 0 1 N N N N N N -20.773 -27.787 -7.852  -7.011  -3.337 -0.091 H11 A1A08 48 
A1A08 H12 H12 H 0 1 N N N N N N -17.846 -27.955 -11.763 -10.267 0.287  -0.356 H12 A1A08 49 
A1A08 H13 H13 H 0 1 N N N N N N -16.852 -27.900 -9.496  -8.242  0.587  1.055  H13 A1A08 50 
A1A08 H14 H14 H 0 1 N N N N N N -18.873 -34.946 -7.690  4.529   2.361  -0.879 H14 A1A08 51 
A1A08 H15 H15 H 0 1 N N N N N N -18.502 -35.843 -9.201  4.688   0.777  -1.676 H15 A1A08 52 
A1A08 H16 H16 H 0 1 N N N N N N -20.459 -33.339 -8.563  6.488   -0.739 -1.080 H16 A1A08 53 
A1A08 H17 H17 H 0 1 N N N N N N -20.926 -31.320 -9.886  8.772   -0.960 -0.187 H17 A1A08 54 
A1A08 H18 H18 H 0 1 N N N N N N -19.264 -30.473 -11.519 9.724   0.827  1.215  H18 A1A08 55 
A1A08 H19 H19 H 0 1 N N N N N N -17.127 -31.698 -11.800 8.391   2.834  1.724  H19 A1A08 56 
A1A08 H20 H20 H 0 1 N N N N N N -16.168 -34.281 -8.350  3.896   1.175  1.243  H20 A1A08 57 
A1A08 H21 H21 H 0 1 N N N N N N -17.547 -34.953 -6.069  2.191   2.020  -0.397 H21 A1A08 58 
A1A08 H22 H22 H 0 1 N N N N N N -16.576 -36.446 -6.302  2.177   0.411  -1.158 H22 A1A08 59 
A1A08 H23 H23 H 0 1 N N N N N N -14.353 -31.787 -3.294  -2.943  2.985  1.448  H23 A1A08 60 
A1A08 H24 H24 H 0 1 N N N N N N -14.454 -29.704 -1.993  -5.015  3.671  0.308  H24 A1A08 61 
A1A08 H25 H25 H 0 1 N N N N N N -20.312 -27.909 -12.004 -10.576 -1.824 -1.584 H25 A1A08 62 
A1A08 H26 H26 H 0 1 N N N N N N -16.663 -33.720 -10.478 6.110   3.058  0.825  H26 A1A08 63 
A1A08 H27 H27 H 0 1 N N N N N N -16.469 -37.275 -8.634  4.231   -1.122 1.242  H27 A1A08 64 
A1A08 H28 H28 H 0 1 N N N N N N -16.501 -31.562 -8.301  -2.928  0.295  -0.317 H28 A1A08 65 
A1A08 H29 H29 H 0 1 N N N N N N -16.883 -29.209 -6.006  -4.907  -1.291 -0.277 H29 A1A08 66 
A1A08 H30 H30 H 0 1 N N N N N N -18.868 -27.262 -6.404  -6.444  -0.572 2.260  H30 A1A08 67 
# 
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 
A1A08 F01 C02 SING N N 1  
A1A08 C36 C35 DOUB Y N 2  
A1A08 C36 C37 SING Y N 3  
A1A08 C28 C29 DOUB Y N 4  
A1A08 C28 N27 SING Y N 5  
A1A08 C35 C34 SING Y N 6  
A1A08 C29 C30 SING Y N 7  
A1A08 C02 F04 SING N N 8  
A1A08 C02 F03 SING N N 9  
A1A08 C02 C05 SING N N 10 
A1A08 C37 C32 DOUB Y N 11 
A1A08 C34 C33 DOUB Y N 12 
A1A08 N27 C26 DOUB Y N 13 
A1A08 O06 C05 DOUB N N 14 
A1A08 C05 N07 SING N N 15 
A1A08 C30 C25 DOUB Y N 16 
A1A08 C32 C33 SING Y N 17 
A1A08 C32 C31 SING N N 18 
A1A08 N07 C08 SING N N 19 
A1A08 C26 C25 SING Y N 20 
A1A08 C31 C08 SING N N 21 
A1A08 C25 C24 SING N N 22 
A1A08 C08 C09 SING N N 23 
A1A08 N21 C22 SING N N 24 
A1A08 N21 C19 SING N N 25 
A1A08 C22 C23 SING N N 26 
A1A08 C24 C23 SING N N 27 
A1A08 C09 S10 SING N N 28 
A1A08 C11 C19 SING N N 29 
A1A08 C11 C12 SING N N 30 
A1A08 C11 S10 SING N N 31 
A1A08 C19 O20 DOUB N N 32 
A1A08 C12 C13 SING N N 33 
A1A08 C18 C13 DOUB Y N 34 
A1A08 C18 C17 SING Y N 35 
A1A08 C13 C14 SING Y N 36 
A1A08 C17 C16 DOUB Y N 37 
A1A08 C14 C15 DOUB Y N 38 
A1A08 C16 C15 SING Y N 39 
A1A08 C11 H1  SING N N 40 
A1A08 C12 H2  SING N N 41 
A1A08 C12 H3  SING N N 42 
A1A08 C16 H4  SING N N 43 
A1A08 C17 H5  SING N N 44 
A1A08 C18 H6  SING N N 45 
A1A08 C22 H7  SING N N 46 
A1A08 C22 H8  SING N N 47 
A1A08 C23 H9  SING N N 48 
A1A08 C24 H10 SING N N 49 
A1A08 C26 H11 SING N N 50 
A1A08 C29 H12 SING N N 51 
A1A08 C30 H13 SING N N 52 
A1A08 C31 H14 SING N N 53 
A1A08 C31 H15 SING N N 54 
A1A08 C33 H16 SING N N 55 
A1A08 C34 H17 SING N N 56 
A1A08 C35 H18 SING N N 57 
A1A08 C36 H19 SING N N 58 
A1A08 C08 H20 SING N N 59 
A1A08 C09 H21 SING N N 60 
A1A08 C09 H22 SING N N 61 
A1A08 C14 H23 SING N N 62 
A1A08 C15 H24 SING N N 63 
A1A08 C28 H25 SING N N 64 
A1A08 C37 H26 SING N N 65 
A1A08 N07 H27 SING N N 66 
A1A08 N21 H28 SING N N 67 
A1A08 C23 H29 SING N N 68 
A1A08 C24 H30 SING N N 69 
# 
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 
A1A08 SMILES           ACDLabs              12.01 "FC(F)(F)C(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1"                                                                                                                                                       
A1A08 InChI            InChI                1.06  "InChI=1S/C28H30F3N3O2S/c29-28(30,31)27(36)34-24(17-21-9-3-1-4-10-21)20-37-25(18-22-11-5-2-6-12-22)26(35)33-16-8-14-23-13-7-15-32-19-23/h1-7,9-13,15,19,24-25H,8,14,16-18,20H2,(H,33,35)(H,34,36)/t24-,25+/m0/s1" 
A1A08 InChIKey         InChI                1.06  XEMIEHOJAVNCBX-LOSJGSFVSA-N                                                                                                                                                                                       
A1A08 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3"                                                                                                                                               
A1A08 SMILES           CACTVS               3.385 "FC(F)(F)C(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3"                                                                                                                                                 
A1A08 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)C(F)(F)F"                                                                                                                                            
A1A08 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=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 
A1A08 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-(2,2,2-trifluoroacetamido)propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide"                
A1A08 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-[2,2,2-tris(fluoranyl)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 
A1A08 "Create component" 2024-08-05 RCSB 
A1A08 "Initial release"  2025-01-08 RCSB 
# 
