data_A1A07
# 
_chem_comp.id                                    A1A07 
_chem_comp.name                                  "(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[2-(pyridin-3-yl)ethyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H31 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                        572.642 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A07 
_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        9COR 
_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 
A1A07 C13 C1  C 0 1 N N N N N N -15.377 -35.124 -8.205  -0.477 2.249  0.216  C13 A1A07 1  
A1A07 C15 C2  C 0 1 N N R N N N -14.837 -32.418 -6.574  2.176  1.271  -0.041 C15 A1A07 2  
A1A07 C17 C3  C 0 1 Y N N N N N -13.712 -31.349 -4.415  4.015  2.932  -0.132 C17 A1A07 3  
A1A07 C20 C4  C 0 1 Y N N N N N -13.831 -30.739 -1.612  6.499  3.604  0.879  C20 A1A07 4  
A1A07 C21 C5  C 0 1 Y N N N N N -14.156 -32.013 -2.085  5.353  3.953  1.571  C21 A1A07 5  
A1A07 C22 C6  C 0 1 Y N N N N N -14.094 -32.314 -3.452  4.112  3.617  1.065  C22 A1A07 6  
A1A07 C26 C7  C 0 1 N N N N N N -16.650 -29.698 -6.528  5.089  -1.208 -0.190 C26 A1A07 7  
A1A07 C28 C8  C 0 1 Y N N N N N -18.449 -28.267 -7.879  7.205  -2.398 0.317  C28 A1A07 8  
A1A07 C02 C9  C 0 1 N N N N N N -10.863 -39.112 -10.379 -6.876 -3.382 -0.114 C02 A1A07 9  
A1A07 C05 C10 C 0 1 N N N N N N -11.626 -37.695 -10.537 -5.662 -2.831 0.590  C05 A1A07 10 
A1A07 C08 C11 C 0 1 N N N N N N -11.921 -35.442 -11.726 -3.910 -1.156 0.838  C08 A1A07 11 
A1A07 C09 C12 C 0 1 N N N N N N -13.451 -35.296 -11.262 -3.470 0.116  0.160  C09 A1A07 12 
A1A07 C12 C13 C 0 1 N N S N N N -15.251 -34.262 -9.537  -1.969 2.025  -0.039 C12 A1A07 13 
A1A07 C16 C14 C 0 1 N N N N N N -13.648 -31.672 -5.907  2.661  2.571  -0.686 C16 A1A07 14 
A1A07 C18 C15 C 0 1 Y N N N N N -13.396 -30.079 -3.914  5.160  2.582  -0.822 C18 A1A07 15 
A1A07 C19 C16 C 0 1 Y N N N N N -13.453 -29.779 -2.548  6.402  2.918  -0.317 C19 A1A07 16 
A1A07 C23 C17 C 0 1 N N N N N N -16.242 -32.198 -5.866  3.075  0.136  -0.460 C23 A1A07 17 
A1A07 C27 C18 C 0 1 N N N N N N -17.779 -28.573 -6.538  6.306  -1.263 0.736  C27 A1A07 18 
A1A07 C29 C19 C 0 1 Y N N N N N -19.853 -28.269 -8.030  8.211  -2.189 -0.608 C29 A1A07 19 
A1A07 C31 C20 C 0 1 Y N N N N N -19.821 -27.729 -10.309 8.868  -4.394 -0.489 C31 A1A07 20 
A1A07 C32 C21 C 0 1 Y N N N N N -18.421 -27.701 -10.289 7.888  -4.677 0.443  C32 A1A07 21 
A1A07 C33 C22 C 0 1 Y N N N N N -17.752 -27.969 -9.080  7.037  -3.663 0.858  C33 A1A07 22 
A1A07 C34 C23 C 0 1 N N N N N N -16.512 -34.456 -10.512 -2.766 3.204  0.522  C34 A1A07 23 
A1A07 C35 C24 C 0 1 Y N N N N N -17.769 -33.658 -10.197 -4.220 3.044  0.164  C35 A1A07 24 
A1A07 C36 C25 C 0 1 Y N N N N N -18.653 -34.018 -9.156  -5.071 2.363  1.015  C36 A1A07 25 
A1A07 C37 C26 C 0 1 Y N N N N N -19.814 -33.271 -8.864  -6.406 2.216  0.686  C37 A1A07 26 
A1A07 C38 C27 C 0 1 Y N N N N N -20.138 -32.127 -9.604  -6.890 2.750  -0.494 C38 A1A07 27 
A1A07 C39 C28 C 0 1 Y N N N N N -19.275 -31.752 -10.640 -6.039 3.431  -1.345 C39 A1A07 28 
A1A07 C40 C29 C 0 1 Y N N N N N -18.119 -32.501 -10.925 -4.706 3.583  -1.013 C40 A1A07 29 
A1A07 F01 F1  F 0 1 N N N N N N -10.684 -39.408 -9.100  -7.284 -4.562 0.516  F01 A1A07 30 
A1A07 F03 F2  F 0 1 N N N N N N -9.626  -39.110 -10.950 -7.911 -2.442 -0.061 F03 A1A07 31 
A1A07 F04 F3  F 0 1 N N N N N N -11.523 -40.130 -10.928 -6.558 -3.651 -1.449 F04 A1A07 32 
A1A07 N07 N1  N 0 1 N N N N N N -11.256 -36.751 -11.548 -5.090 -1.691 0.154  N07 A1A07 33 
A1A07 N11 N2  N 0 1 N N N N N N -13.853 -34.484 -10.126 -2.397 0.789  0.620  N11 A1A07 34 
A1A07 N25 N3  N 0 1 N N N N N N -17.014 -30.998 -5.859  4.215  -0.105 0.217  N25 A1A07 35 
A1A07 N30 N4  N 0 1 Y N N N N N -20.521 -28.013 -9.182  9.002  -3.177 -0.979 N30 A1A07 36 
A1A07 O06 O1  O 0 1 N N N N N N -12.498 -37.539 -9.708  -5.200 -3.414 1.548  O06 A1A07 37 
A1A07 O10 O2  O 0 1 N N N N N N -14.281 -35.906 -11.908 -4.082 0.534  -0.800 O10 A1A07 38 
A1A07 O24 O3  O 0 1 N N N N N N -16.681 -33.175 -5.271  2.772  -0.560 -1.406 O24 A1A07 39 
A1A07 S14 S1  S 0 1 N N N N N N -14.517 -34.291 -6.733  0.478  0.927  -0.577 S14 A1A07 40 
A1A07 H1  H1  H 0 1 N N N N N N -16.443 -35.254 -7.966  -0.178 3.212  -0.198 H1  A1A07 41 
A1A07 H2  H2  H 0 1 N N N N N N -14.916 -36.108 -8.374  -0.287 2.241  1.289  H2  A1A07 42 
A1A07 H3  H3  H 0 1 N N N N N N -14.926 -32.062 -7.611  2.201  1.372  1.044  H3  A1A07 43 
A1A07 H4  H4  H 0 1 N N N N N N -13.871 -30.507 -0.558  7.469  3.867  1.275  H4  A1A07 44 
A1A07 H5  H5  H 0 1 N N N N N N -14.460 -32.778 -1.386  5.429  4.488  2.506  H5  A1A07 45 
A1A07 H6  H6  H 0 1 N N N N N N -14.345 -33.312 -3.781  3.217  3.891  1.605  H6  A1A07 46 
A1A07 H7  H7  H 0 1 N N N N N N -16.388 -29.920 -7.573  5.420  -1.049 -1.217 H7  A1A07 47 
A1A07 H8  H8  H 0 1 N N N N N N -11.337 -34.701 -11.161 -3.103 -1.888 0.797  H8  A1A07 48 
A1A07 H9  H9  H 0 1 N N N N N N -11.881 -35.200 -12.798 -4.158 -0.946 1.879  H9  A1A07 49 
A1A07 H10 H10 H 0 1 N N N N N N -15.287 -33.211 -9.215  -2.146 1.944  -1.112 H10 A1A07 50 
A1A07 H11 H11 H 0 1 N N N N N N -12.752 -32.291 -6.063  2.734  2.435  -1.765 H11 A1A07 51 
A1A07 H12 H12 H 0 1 N N N N N N -13.530 -30.716 -6.438  1.954  3.371  -0.467 H12 A1A07 52 
A1A07 H13 H13 H 0 1 N N N N N N -13.098 -29.305 -4.606  5.085  2.046  -1.757 H13 A1A07 53 
A1A07 H14 H14 H 0 1 N N N N N N -13.199 -28.784 -2.213  7.297  2.645  -0.857 H14 A1A07 54 
A1A07 H15 H15 H 0 1 N N N N N N -17.320 -27.641 -6.177  6.854  -0.323 0.672  H15 A1A07 55 
A1A07 H16 H16 H 0 1 N N N N N N -18.567 -28.889 -5.839  5.975  -1.422 1.762  H16 A1A07 56 
A1A07 H17 H17 H 0 1 N N N N N N -20.444 -28.493 -7.155  8.351  -1.205 -1.031 H17 A1A07 57 
A1A07 H18 H18 H 0 1 N N N N N N -20.348 -27.523 -11.229 9.534  -5.178 -0.817 H18 A1A07 58 
A1A07 H19 H19 H 0 1 N N N N N N -17.864 -27.477 -11.187 7.783  -5.675 0.841  H19 A1A07 59 
A1A07 H20 H20 H 0 1 N N N N N N -16.672 -27.947 -9.065  6.262  -3.855 1.585  H20 A1A07 60 
A1A07 H21 H21 H 0 1 N N N N N N -16.784 -35.522 -10.492 -2.659 3.231  1.607  H21 A1A07 61 
A1A07 H22 H22 H 0 1 N N N N N N -16.190 -34.179 -11.527 -2.387 4.134  0.097  H22 A1A07 62 
A1A07 H23 H23 H 0 1 N N N N N N -18.433 -34.894 -8.564  -4.693 1.946  1.936  H23 A1A07 63 
A1A07 H24 H24 H 0 1 N N N N N N -20.461 -33.586 -8.059  -7.070 1.684  1.350  H24 A1A07 64 
A1A07 H25 H25 H 0 1 N N N N N N -21.025 -31.553 -9.382  -7.932 2.635  -0.751 H25 A1A07 65 
A1A07 H26 H26 H 0 1 N N N N N N -19.500 -30.875 -11.229 -6.417 3.847  -2.267 H26 A1A07 66 
A1A07 H27 H27 H 0 1 N N N N N N -17.476 -32.179 -11.730 -4.041 4.114  -1.678 H27 A1A07 67 
A1A07 H28 H28 H 0 1 N N N N N N -10.508 -36.990 -12.167 -5.460 -1.225 -0.612 H28 A1A07 68 
A1A07 H29 H29 H 0 1 N N N N N N -13.111 -34.000 -9.662  -1.908 0.454  1.388  H29 A1A07 69 
A1A07 H30 H30 H 0 1 N N N N N N -15.771 -29.288 -6.009  4.541  -2.148 -0.127 H30 A1A07 70 
A1A07 H31 H31 H 0 1 N N N N N N -17.881 -31.022 -5.362  4.457  0.451  0.974  H31 A1A07 71 
# 
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 
A1A07 O10 C09 DOUB N N 1  
A1A07 C08 N07 SING N N 2  
A1A07 C08 C09 SING N N 3  
A1A07 N07 C05 SING N N 4  
A1A07 C09 N11 SING N N 5  
A1A07 F03 C02 SING N N 6  
A1A07 F04 C02 SING N N 7  
A1A07 C40 C39 DOUB Y N 8  
A1A07 C40 C35 SING Y N 9  
A1A07 C39 C38 SING Y N 10 
A1A07 C05 C02 SING N N 11 
A1A07 C05 O06 DOUB N N 12 
A1A07 C34 C35 SING N N 13 
A1A07 C34 C12 SING N N 14 
A1A07 C02 F01 SING N N 15 
A1A07 C31 C32 DOUB Y N 16 
A1A07 C31 N30 SING Y N 17 
A1A07 C32 C33 SING Y N 18 
A1A07 C35 C36 DOUB Y N 19 
A1A07 N11 C12 SING N N 20 
A1A07 C38 C37 DOUB Y N 21 
A1A07 C12 C13 SING N N 22 
A1A07 N30 C29 DOUB Y N 23 
A1A07 C36 C37 SING Y N 24 
A1A07 C33 C28 DOUB Y N 25 
A1A07 C13 S14 SING N N 26 
A1A07 C29 C28 SING Y N 27 
A1A07 C28 C27 SING N N 28 
A1A07 S14 C15 SING N N 29 
A1A07 C15 C16 SING N N 30 
A1A07 C15 C23 SING N N 31 
A1A07 C27 C26 SING N N 32 
A1A07 C26 N25 SING N N 33 
A1A07 C16 C17 SING N N 34 
A1A07 C23 N25 SING N N 35 
A1A07 C23 O24 DOUB N N 36 
A1A07 C17 C18 DOUB Y N 37 
A1A07 C17 C22 SING Y N 38 
A1A07 C18 C19 SING Y N 39 
A1A07 C22 C21 DOUB Y N 40 
A1A07 C19 C20 DOUB Y N 41 
A1A07 C21 C20 SING Y N 42 
A1A07 C13 H1  SING N N 43 
A1A07 C13 H2  SING N N 44 
A1A07 C15 H3  SING N N 45 
A1A07 C20 H4  SING N N 46 
A1A07 C21 H5  SING N N 47 
A1A07 C22 H6  SING N N 48 
A1A07 C26 H7  SING N N 49 
A1A07 C08 H8  SING N N 50 
A1A07 C08 H9  SING N N 51 
A1A07 C12 H10 SING N N 52 
A1A07 C16 H11 SING N N 53 
A1A07 C16 H12 SING N N 54 
A1A07 C18 H13 SING N N 55 
A1A07 C19 H14 SING N N 56 
A1A07 C27 H15 SING N N 57 
A1A07 C27 H16 SING N N 58 
A1A07 C29 H17 SING N N 59 
A1A07 C31 H18 SING N N 60 
A1A07 C32 H19 SING N N 61 
A1A07 C33 H20 SING N N 62 
A1A07 C34 H21 SING N N 63 
A1A07 C34 H22 SING N N 64 
A1A07 C36 H23 SING N N 65 
A1A07 C37 H24 SING N N 66 
A1A07 C38 H25 SING N N 67 
A1A07 C39 H26 SING N N 68 
A1A07 C40 H27 SING N N 69 
A1A07 N07 H28 SING N N 70 
A1A07 N11 H29 SING N N 71 
A1A07 C26 H30 SING N N 72 
A1A07 N25 H31 SING N N 73 
# 
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 
A1A07 SMILES           ACDLabs              12.01 "FC(F)(F)C(=O)NCC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1cccnc1"                                                                                                                                                                
A1A07 InChI            InChI                1.06  "InChI=1S/C29H31F3N4O3S/c30-29(31,32)28(39)35-19-26(37)36-24(16-21-8-3-1-4-9-21)20-40-25(17-22-10-5-2-6-11-22)27(38)34-15-13-23-12-7-14-33-18-23/h1-12,14,18,24-25H,13,15-17,19-20H2,(H,34,38)(H,35,39)(H,36,37)/t24-,25+/m0/s1" 
A1A07 InChIKey         InChI                1.06  GEIFBNQNQIBUCF-LOSJGSFVSA-N                                                                                                                                                                                                      
A1A07 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)C(=O)NCC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3"                                                                                                                                                        
A1A07 SMILES           CACTVS               3.385 "FC(F)(F)C(=O)NCC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3"                                                                                                                                                          
A1A07 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F"                                                                                                                                                     
A1A07 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3cccnc3)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 
A1A07 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[2-(pyridin-3-yl)ethyl]propanamide"                         
A1A07 "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}-(2-pyridin-3-ylethyl)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 
A1A07 "Create component" 2024-08-05 RCSB 
A1A07 "Initial release"  2025-01-08 RCSB 
# 
