data_A1JL5
# 
_chem_comp.id                                    A1JL5 
_chem_comp.name                                  "(S)-N-(1-(5-((2-amino-2-oxoethyl)thio)-4-(4-(tert-Butyl)phenyl)-4H-1,2,4-triazol-3-yl)-2-(3,5-difluorophenyl)ethyl)-2-(5-hydroxy-1H-indol-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H31 F2 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[4-(4-~{tert}-butylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(5-oxidanyl-1~{H}-indol-3-yl)ethanamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-04 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        575.672 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JL5 
_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        9S6W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JL5 C10  C1  C 0 1 Y N N N N N -14.236 -30.063 -4.506 4.138  2.725  2.875  C10  A1JL5 1  
A1JL5 C12  C2  C 0 1 Y N N N N N -13.488 -30.253 -5.684 5.320  3.138  2.264  C12  A1JL5 2  
A1JL5 C02  C3  C 0 1 N N N N N N -11.534 -27.671 -0.508 1.675  -1.271 0.707  C02  A1JL5 3  
A1JL5 C03  C4  C 0 1 N N N N N N -12.394 -26.922 -1.635 2.853  -1.607 1.585  C03  A1JL5 4  
A1JL5 C04  C5  C 0 1 Y N N N N N -11.962 -27.413 -3.030 4.020  -0.726 1.219  C04  A1JL5 5  
A1JL5 C05  C6  C 0 1 Y N N N N N -10.852 -26.998 -3.770 5.017  -1.031 0.374  C05  A1JL5 6  
A1JL5 C07  C7  C 0 1 Y N N N N N -11.945 -28.543 -4.946 5.473  1.046  1.104  C07  A1JL5 7  
A1JL5 C08  C8  C 0 1 Y N N N N N -12.644 -28.419 -3.768 4.280  0.626  1.719  C08  A1JL5 8  
A1JL5 C09  C9  C 0 1 Y N N N N N -13.781 -29.190 -3.524 3.616  1.476  2.607  C09  A1JL5 9  
A1JL5 C13  C10 C 0 1 Y N N N N N -12.384 -29.482 -5.923 5.982  2.309  1.387  C13  A1JL5 10 
A1JL5 C15  C11 C 0 1 N N S N N N -9.976  -27.347 1.489  -0.632 -1.611 0.002  C15  A1JL5 11 
A1JL5 C16  C12 C 0 1 Y N N N N N -10.609 -26.958 2.809  -1.908 -1.992 0.707  C16  A1JL5 12 
A1JL5 C19  C13 C 0 1 Y N N N N N -11.245 -27.009 4.926  -3.933 -1.980 1.519  C19  A1JL5 13 
A1JL5 C21  C14 C 0 1 N N N N N N -13.103 -26.632 7.133  -6.076 -2.990 2.888  C21  A1JL5 14 
A1JL5 C23  C15 C 0 1 Y N N N N N -10.063 -29.148 3.923  -3.255 0.045  0.254  C23  A1JL5 15 
A1JL5 C24  C16 C 0 1 Y N N N N N -10.872 -30.162 3.365  -2.512 1.125  0.710  C24  A1JL5 16 
A1JL5 C25  C17 C 0 1 Y N N N N N -10.404 -31.449 3.290  -2.721 2.381  0.175  C25  A1JL5 17 
A1JL5 C26  C18 C 0 1 Y N N N N N -9.112  -31.741 3.774  -3.670 2.563  -0.814 C26  A1JL5 18 
A1JL5 C27  C19 C 0 1 N N N N N N -8.525  -33.186 3.678  -3.895 3.935  -1.396 C27  A1JL5 19 
A1JL5 C28  C20 C 0 1 N N N N N N -7.984  -33.618 5.008  -2.598 4.440  -2.030 C28  A1JL5 20 
A1JL5 C29  C21 C 0 1 N N N N N N -7.347  -33.080 2.652  -4.990 3.862  -2.463 C29  A1JL5 21 
A1JL5 C30  C22 C 0 1 N N N N N N -9.549  -34.208 3.162  -4.328 4.894  -0.286 C30  A1JL5 22 
A1JL5 C31  C23 C 0 1 Y N N N N N -8.280  -30.712 4.277  -4.411 1.489  -1.271 C31  A1JL5 23 
A1JL5 C32  C24 C 0 1 Y N N N N N -8.757  -29.424 4.350  -4.203 0.230  -0.743 C32  A1JL5 24 
A1JL5 C33  C25 C 0 1 N N N N N N -8.606  -26.638 1.433  -0.525 -2.386 -1.313 C33  A1JL5 25 
A1JL5 C34  C26 C 0 1 Y N N N N N -7.738  -27.194 0.286  0.687  -1.916 -2.076 C34  A1JL5 26 
A1JL5 C35  C27 C 0 1 Y N N N N N -7.890  -26.720 -0.985 0.578  -0.864 -2.966 C35  A1JL5 27 
A1JL5 C36  C28 C 0 1 Y N N N N N -7.156  -27.244 -2.015 1.691  -0.432 -3.667 C36  A1JL5 28 
A1JL5 C38  C29 C 0 1 Y N N N N N -6.259  -28.244 -1.750 2.913  -1.054 -3.476 C38  A1JL5 29 
A1JL5 C39  C30 C 0 1 Y N N N N N -6.114  -28.709 -0.485 3.021  -2.107 -2.585 C39  A1JL5 30 
A1JL5 C41  C31 C 0 1 Y N N N N N -6.890  -28.224 0.538  1.908  -2.534 -1.881 C41  A1JL5 31 
A1JL5 F37  F1  F 0 1 N N N N N N -7.293  -26.743 -3.298 1.584  0.596  -4.537 F37  A1JL5 32 
A1JL5 F40  F2  F 0 1 N N N N N N -5.214  -29.689 -0.228 4.213  -2.715 -2.398 F40  A1JL5 33 
A1JL5 N06  N1  N 0 1 Y N N N N N -10.885 -27.659 -4.924 5.895  0.015  0.292  N06  A1JL5 34 
A1JL5 N14  N2  N 0 1 N N N N N N -10.789 -26.838 0.448  0.513  -1.938 0.855  N14  A1JL5 35 
A1JL5 N17  N3  N 0 1 Y N N N N N -11.188 -25.795 3.101  -2.134 -3.102 1.350  N17  A1JL5 36 
A1JL5 N18  N4  N 0 1 Y N N N N N -11.592 -25.842 4.432  -3.326 -3.101 1.831  N18  A1JL5 37 
A1JL5 N22  N5  N 0 1 Y N N N N N -10.601 -27.740 3.923  -3.045 -1.232 0.795  N22  A1JL5 38 
A1JL5 O01  O1  O 0 1 N N N N N N -11.487 -28.847 -0.454 1.773  -0.402 -0.133 O01  A1JL5 39 
A1JL5 O11  O2  O 0 1 N N N N N N -15.341 -30.801 -4.279 3.499  3.555  3.743  O11  A1JL5 40 
A1JL5 S20  S1  S 0 1 N N N N N N -11.569 -27.507 6.603  -5.577 -1.521 1.955  S20  A1JL5 41 
A1JL5 H121 H1  H 0 0 N N N N N N -13.786 -31.007 -6.398 5.720  4.118  2.480  H121 A1JL5 42 
A1JL5 H031 H2  H 0 0 N N N N N N -12.227 -25.837 -1.561 2.587  -1.443 2.629  H031 A1JL5 43 
A1JL5 H032 H3  H 0 0 N N N N N N -13.462 -27.140 -1.485 3.128  -2.652 1.440  H032 A1JL5 44 
A1JL5 H051 H4  H 0 0 N N N N N N -10.108 -26.277 -3.463 5.112  -1.964 -0.161 H051 A1JL5 45 
A1JL5 H091 H5  H 0 0 N N N N N N -14.303 -29.110 -2.582 2.700  1.157  3.082  H091 A1JL5 46 
A1JL5 H131 H6  H 0 0 N N N N N N -11.845 -29.585 -6.853 6.898  2.639  0.918  H131 A1JL5 47 
A1JL5 H151 H7  H 0 0 N N N N N N -9.847  -28.437 1.424  -0.637 -0.541 -0.206 H151 A1JL5 48 
A1JL5 H211 H8  H 0 0 N N N N N N -13.345 -26.910 8.170  -7.100 -2.867 3.240  H211 A1JL5 49 
A1JL5 H212 H9  H 0 0 N N N N N N -12.945 -25.545 7.072  -6.017 -3.867 2.244  H212 A1JL5 50 
A1JL5 H213 H10 H 0 0 N N N N N N -13.935 -26.919 6.473  -5.411 -3.121 3.742  H213 A1JL5 51 
A1JL5 H241 H11 H 0 0 N N N N N N -11.859 -29.924 2.997  -1.771 0.983  1.483  H241 A1JL5 52 
A1JL5 H251 H12 H 0 0 N N N N N N -11.018 -32.230 2.865  -2.142 3.221  0.529  H251 A1JL5 53 
A1JL5 H281 H13 H 0 0 N N N N N N -8.808  -33.694 5.733  -2.290 3.756  -2.821 H281 A1JL5 54 
A1JL5 H282 H14 H 0 0 N N N N N N -7.496  -34.598 4.904  -2.761 5.432  -2.451 H282 A1JL5 55 
A1JL5 H283 H15 H 0 0 N N N N N N -7.251  -32.879 5.363  -1.818 4.491  -1.270 H283 A1JL5 56 
A1JL5 H291 H16 H 0 0 N N N N N N -7.739  -32.763 1.674  -5.914 3.502  -2.011 H291 A1JL5 57 
A1JL5 H292 H17 H 0 0 N N N N N N -6.615  -32.342 3.010  -5.153 4.854  -2.884 H292 A1JL5 58 
A1JL5 H293 H18 H 0 0 N N N N N N -6.859  -34.061 2.551  -4.681 3.178  -3.254 H293 A1JL5 59 
A1JL5 H301 H19 H 0 0 N N N N N N -9.937  -33.879 2.187  -3.549 4.946  0.474  H301 A1JL5 60 
A1JL5 H302 H20 H 0 0 N N N N N N -9.064  -35.189 3.051  -4.491 5.886  -0.707 H302 A1JL5 61 
A1JL5 H303 H21 H 0 0 N N N N N N -10.380 -34.289 3.879  -5.253 4.535  0.166  H303 A1JL5 62 
A1JL5 H311 H22 H 0 0 N N N N N N -7.275  -30.937 4.602  -5.152 1.634  -2.044 H311 A1JL5 63 
A1JL5 H321 H23 H 0 0 N N N N N N -8.130  -28.632 4.733  -4.780 -0.609 -1.103 H321 A1JL5 64 
A1JL5 H331 H24 H 0 0 N N N N N N -8.765  -25.561 1.273  -0.431 -3.451 -1.101 H331 A1JL5 65 
A1JL5 H332 H25 H 0 0 N N N N N N -8.082  -26.794 2.388  -1.420 -2.212 -1.911 H332 A1JL5 66 
A1JL5 H351 H26 H 0 0 N N N N N N -8.595  -25.925 -1.180 -0.376 -0.380 -3.115 H351 A1JL5 67 
A1JL5 H381 H27 H 0 0 N N N N N N -5.666  -28.663 -2.550 3.782  -0.718 -4.023 H381 A1JL5 68 
A1JL5 H411 H28 H 0 0 N N N N N N -6.827  -28.654 1.527  1.992  -3.353 -1.181 H411 A1JL5 69 
A1JL5 H061 H29 H 0 0 N N N N N N -10.233 -27.533 -5.671 6.696  0.029  -0.256 H061 A1JL5 70 
A1JL5 H141 H30 H 0 0 N N N N N N -10.862 -25.845 0.356  0.435  -2.633 1.527  H141 A1JL5 71 
A1JL5 H111 H31 H 0 0 N N N N N N -15.522 -31.343 -5.038 3.783  3.456  4.662  H111 A1JL5 72 
# 
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 
A1JL5 C02 O01  DOUB N N 1  
A1JL5 C04 C03  SING N N 2  
A1JL5 C05 C04  DOUB Y N 3  
A1JL5 N06 C05  SING Y N 4  
A1JL5 C07 N06  SING Y N 5  
A1JL5 C08 C07  DOUB Y N 6  
A1JL5 C09 C08  SING Y N 7  
A1JL5 C10 C09  DOUB Y N 8  
A1JL5 O11 C10  SING N N 9  
A1JL5 C12 C10  SING Y N 10 
A1JL5 C13 C12  DOUB Y N 11 
A1JL5 C03 C02  SING N N 12 
A1JL5 N14 C02  SING N N 13 
A1JL5 C15 N14  SING N N 14 
A1JL5 N17 C16  DOUB Y N 15 
A1JL5 N18 N17  SING Y N 16 
A1JL5 C19 N18  DOUB Y N 17 
A1JL5 C21 S20  SING N N 18 
A1JL5 S20 C19  SING N N 19 
A1JL5 N22 C19  SING Y N 20 
A1JL5 C23 N22  SING N N 21 
A1JL5 C24 C23  DOUB Y N 22 
A1JL5 C25 C24  SING Y N 23 
A1JL5 C26 C25  DOUB Y N 24 
A1JL5 C28 C27  SING N N 25 
A1JL5 C29 C27  SING N N 26 
A1JL5 C30 C27  SING N N 27 
A1JL5 C27 C26  SING N N 28 
A1JL5 C31 C26  SING Y N 29 
A1JL5 C32 C31  DOUB Y N 30 
A1JL5 C16 C15  SING N N 31 
A1JL5 C33 C15  SING N N 32 
A1JL5 C34 C33  SING N N 33 
A1JL5 C35 C34  DOUB Y N 34 
A1JL5 C36 C35  SING Y N 35 
A1JL5 F37 C36  SING N N 36 
A1JL5 C38 C36  DOUB Y N 37 
A1JL5 C39 C38  SING Y N 38 
A1JL5 F40 C39  SING N N 39 
A1JL5 C41 C39  DOUB Y N 40 
A1JL5 C04 C08  SING Y N 41 
A1JL5 C07 C13  SING Y N 42 
A1JL5 C16 N22  SING Y N 43 
A1JL5 C23 C32  SING Y N 44 
A1JL5 C34 C41  SING Y N 45 
A1JL5 C12 H121 SING N N 46 
A1JL5 C03 H031 SING N N 47 
A1JL5 C03 H032 SING N N 48 
A1JL5 C05 H051 SING N N 49 
A1JL5 C09 H091 SING N N 50 
A1JL5 C13 H131 SING N N 51 
A1JL5 C15 H151 SING N N 52 
A1JL5 C21 H211 SING N N 53 
A1JL5 C21 H212 SING N N 54 
A1JL5 C21 H213 SING N N 55 
A1JL5 C24 H241 SING N N 56 
A1JL5 C25 H251 SING N N 57 
A1JL5 C28 H281 SING N N 58 
A1JL5 C28 H282 SING N N 59 
A1JL5 C28 H283 SING N N 60 
A1JL5 C29 H291 SING N N 61 
A1JL5 C29 H292 SING N N 62 
A1JL5 C29 H293 SING N N 63 
A1JL5 C30 H301 SING N N 64 
A1JL5 C30 H302 SING N N 65 
A1JL5 C30 H303 SING N N 66 
A1JL5 C31 H311 SING N N 67 
A1JL5 C32 H321 SING N N 68 
A1JL5 C33 H331 SING N N 69 
A1JL5 C33 H332 SING N N 70 
A1JL5 C35 H351 SING N N 71 
A1JL5 C38 H381 SING N N 72 
A1JL5 C41 H411 SING N N 73 
A1JL5 N06 H061 SING N N 74 
A1JL5 N14 H141 SING N N 75 
A1JL5 O11 H111 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 
A1JL5 InChI            InChI                1.06  "InChI=1S/C31H31F2N5O2S/c1-31(2,3)20-5-7-23(8-6-20)38-29(36-37-30(38)41-4)27(13-18-11-21(32)15-22(33)12-18)35-28(40)14-19-17-34-26-10-9-24(39)16-25(19)26/h5-12,15-17,27,34,39H,13-14H2,1-4H3,(H,35,40)/t27-/m0/s1" 
A1JL5 InChIKey         InChI                1.06  VUHINFPHZUDBOZ-MHZLTWQESA-N                                                                                                                                                                                         
A1JL5 SMILES_CANONICAL CACTVS               3.385 "CSc1nnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34)n1c5ccc(cc5)C(C)(C)C"                                                                                                                                     
A1JL5 SMILES           CACTVS               3.385 "CSc1nnc([CH](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34)n1c5ccc(cc5)C(C)(C)C"                                                                                                                                      
A1JL5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)n2c(nnc2SC)[C@H](Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O"                                                                                                                                     
A1JL5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)n2c(nnc2SC)C(Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1JL5 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[4-(4-~{tert}-butylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(5-oxidanyl-1~{H}-indol-3-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JL5 "Create component" 2025-08-04 PDBE 
A1JL5 "Initial release"  2025-09-10 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JL5 
_pdbx_chem_comp_synonyms.name         "~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[4-(4-~{tert}-butylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(5-oxidanyl-1~{H}-indol-3-yl)ethanamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
