data_A1JCP
# 
_chem_comp.id                                    A1JCP 
_chem_comp.name                                  "(2~{Z})-2-cyano-2-[3-ethyl-5-[(~{E})-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyridin-4-yl]iminomethyl]-4-oxidanylidene-1,3-thiazol-2-ylidene]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 F3 N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-09 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        523.574 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JCP 
_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        9R1W 
_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 
A1JCP C5  C1  C 0 1 N N N N N N 27.577 9.859  7.696  5.230  -2.642 0.805  C5  A1JCP 1  
A1JCP C7  C2  C 0 1 N N N N N N 25.680 8.659  6.640  4.039  -0.582 0.283  C7  A1JCP 2  
A1JCP C10 C3  C 0 1 N N N N N N 23.977 7.349  5.313  2.823  1.498  -0.241 C10 A1JCP 3  
A1JCP C13 C4  C 0 1 N N N N N N 20.534 6.096  6.311  -0.904 2.501  0.260  C13 A1JCP 4  
A1JCP C15 C5  C 0 1 Y N N N N N 19.056 5.775  8.083  -2.979 1.740  0.943  C15 A1JCP 5  
A1JCP C17 C6  C 0 1 Y N N N N N 17.247 6.340  9.648  -5.282 1.069  0.781  C17 A1JCP 6  
A1JCP C20 C7  C 0 1 Y N N N N N 18.235 4.803  7.510  -3.425 2.907  1.599  C20 A1JCP 7  
A1JCP C22 C8  C 0 1 N N N N N N 15.266 7.255  10.833 -5.853 -1.174 -0.091 C22 A1JCP 8  
A1JCP C24 C9  C 0 1 N N N N N N 13.423 8.843  11.330 -5.853 -2.734 -2.040 C24 A1JCP 9  
A1JCP C26 C10 C 0 1 N N N N N N 13.191 6.533  12.041 -6.220 -3.628 0.182  C26 A1JCP 10 
A1JCP C28 C11 C 0 1 N N N N N N 11.422 8.139  12.508 -6.371 -5.081 -1.748 C28 A1JCP 11 
A1JCP F3  F1  F 0 1 N N N N N N 26.042 11.679 7.447  7.554  -2.403 1.324  F3  A1JCP 12 
A1JCP C2  C12 C 0 1 N N N N N N 27.374 11.372 7.585  6.640  -3.215 0.643  C2  A1JCP 13 
A1JCP F4  F2  F 0 1 N N N N N N 27.847 11.918 8.687  6.681  -4.509 1.172  F4  A1JCP 14 
A1JCP F1  F3  F 0 1 N N N N N N 28.048 11.829 6.555  6.973  -3.255 -0.715 F1  A1JCP 15 
A1JCP N6  N1  N 0 1 N N N N N N 26.952 9.121  6.583  5.187  -1.287 0.250  N6  A1JCP 16 
A1JCP O8  O1  O 0 1 N N N N N N 24.927 8.859  7.598  3.038  -1.071 0.772  O8  A1JCP 17 
A1JCP C9  C13 C 0 1 N N N N N N 25.192 7.928  5.363  3.995  0.778  -0.273 C9  A1JCP 18 
A1JCP C35 C14 C 0 1 N N N N N N 26.138 7.729  4.320  5.173  1.354  -0.850 C35 A1JCP 19 
A1JCP N36 N2  N 0 1 N N N N N N 26.881 7.613  3.516  6.107  1.811  -1.306 N36 A1JCP 20 
A1JCP S11 S1  S 0 1 N N N N N N 22.871 7.379  6.611  1.221  0.944  0.281  S11 A1JCP 21 
A1JCP N31 N3  N 0 1 N N N N N N 23.446 6.607  4.307  2.631  2.800  -0.596 N31 A1JCP 22 
A1JCP C32 C15 C 0 1 N N N N N N 24.004 6.260  2.958  3.708  3.658  -1.094 C32 A1JCP 23 
A1JCP C33 C16 C 0 1 N N N N N N 24.957 5.069  3.055  3.879  3.443  -2.599 C33 A1JCP 24 
A1JCP C30 C17 C 0 1 N N N N N N 22.212 6.125  4.598  1.379  3.218  -0.454 C30 A1JCP 25 
A1JCP O34 O2  O 0 1 N N N N N N 21.583 5.438  3.788  1.052  4.358  -0.732 O34 A1JCP 26 
A1JCP C12 C18 C 0 1 N N N N N N 21.737 6.432  5.821  0.446  2.280  0.036  C12 A1JCP 27 
A1JCP N14 N4  N 0 1 N N N N N N 20.310 6.020  7.647  -1.665 1.525  0.725  N14 A1JCP 28 
A1JCP C16 C19 C 0 1 Y N N N N N 18.548 6.533  9.145  -3.944 0.805  0.529  C16 A1JCP 29 
A1JCP C19 C20 C 0 1 Y N N N N N 16.949 4.615  8.006  -4.774 3.083  1.805  C19 A1JCP 30 
A1JCP N18 N5  N 0 1 Y N N N N N 16.480 5.393  9.077  -5.649 2.181  1.401  N18 A1JCP 31 
A1JCP N21 N6  N 0 1 N N N N N N 16.727 7.054  10.682 -6.251 0.156  0.378  N21 A1JCP 32 
A1JCP C29 C21 C 0 1 N N N N N N 17.643 7.617  11.703 -7.668 0.524  0.423  C29 A1JCP 33 
A1JCP C23 C22 C 0 1 N N N N N N 14.940 8.696  11.238 -6.215 -1.323 -1.571 C23 A1JCP 34 
A1JCP N25 N7  N 0 1 N N N N N N 12.878 7.942  12.364 -6.587 -3.721 -1.237 N25 A1JCP 35 
A1JCP C27 C23 C 0 1 N N N N N N 14.701 6.303  11.893 -6.593 -2.244 0.717  C27 A1JCP 36 
A1JCP H1  H1  H 0 1 N N N N N N 27.134 9.512  8.641  4.518  -3.274 0.275  H1  A1JCP 37 
A1JCP H2  H2  H 0 1 N N N N N N 28.656 9.647  7.697  4.970  -2.610 1.863  H2  A1JCP 38 
A1JCP H3  H3  H 0 1 N N N N N N 19.726 5.881  5.627  -1.333 3.470  0.055  H3  A1JCP 39 
A1JCP H4  H4  H 0 1 N N N N N N 18.595 4.202  6.688  -2.717 3.651  1.934  H4  A1JCP 40 
A1JCP H5  H5  H 0 1 N N N N N N 14.772 7.042  9.874  -4.778 -1.300 0.036  H5  A1JCP 41 
A1JCP H6  H6  H 0 1 N N N N N N 13.175 9.883  11.589 -6.123 -2.849 -3.090 H6  A1JCP 42 
A1JCP H7  H7  H 0 1 N N N N N N 12.975 8.591  10.357 -4.782 -2.893 -1.921 H7  A1JCP 43 
A1JCP H8  H8  H 0 1 N N N N N N 12.696 6.266  11.096 -6.756 -4.392 0.747  H8  A1JCP 44 
A1JCP H9  H9  H 0 1 N N N N N N 12.811 5.890  12.848 -5.147 -3.783 0.291  H9  A1JCP 45 
A1JCP H10 H10 H 0 1 N N N N N N 11.034 7.460  13.282 -5.308 -5.320 -1.710 H10 A1JCP 46 
A1JCP H11 H11 H 0 1 N N N N N N 11.220 9.180  12.799 -6.925 -5.792 -1.135 H11 A1JCP 47 
A1JCP H12 H12 H 0 1 N N N N N N 10.926 7.924  11.550 -6.720 -5.141 -2.779 H12 A1JCP 48 
A1JCP H13 H13 H 0 1 N N N N N N 27.487 8.955  5.755  5.985  -0.897 -0.140 H13 A1JCP 49 
A1JCP H14 H14 H 0 1 N N N N N N 24.550 7.128  2.560  3.459  4.702  -0.902 H14 A1JCP 50 
A1JCP H15 H15 H 0 1 N N N N N N 23.176 6.005  2.280  4.638  3.408  -0.583 H15 A1JCP 51 
A1JCP H16 H16 H 0 1 N N N N N N 25.353 4.833  2.056  4.681  4.082  -2.969 H16 A1JCP 52 
A1JCP H17 H17 H 0 1 N N N N N N 25.789 5.319  3.729  4.128  2.399  -2.790 H17 A1JCP 53 
A1JCP H18 H18 H 0 1 N N N N N N 24.415 4.197  3.450  2.949  3.694  -3.109 H18 A1JCP 54 
A1JCP H19 H19 H 0 1 N N N N N N 19.174 7.290  9.593  -3.649 -0.103 0.023  H19 A1JCP 55 
A1JCP H20 H20 H 0 1 N N N N N N 16.308 3.866  7.565  -5.122 3.974  2.307  H20 A1JCP 56 
A1JCP H21 H21 H 0 1 N N N N N N 17.059 8.160  12.461 -7.957 0.973  -0.527 H21 A1JCP 57 
A1JCP H22 H22 H 0 1 N N N N N N 18.200 6.801  12.186 -8.269 -0.368 0.601  H22 A1JCP 58 
A1JCP H23 H23 H 0 1 N N N N N N 18.350 8.308  11.220 -7.832 1.240  1.228  H23 A1JCP 59 
A1JCP H24 H24 H 0 1 N N N N N N 15.394 8.918  12.215 -7.284 -1.159 -1.703 H24 A1JCP 60 
A1JCP H25 H25 H 0 1 N N N N N N 15.335 9.392  10.483 -5.659 -0.592 -2.157 H25 A1JCP 61 
A1JCP H27 H27 H 0 1 N N N N N N 14.884 5.263  11.585 -6.306 -2.170 1.766  H27 A1JCP 62 
A1JCP H28 H28 H 0 1 N N N N N N 15.196 6.493  12.857 -7.668 -2.094 0.622  H28 A1JCP 63 
A1JCP H29 H29 H 0 1 N N N N N N 23.336 6.826  7.692  0.820  0.170  -0.743 H29 A1JCP 64 
# 
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 
A1JCP C32 C33 SING N N 1  
A1JCP C32 N31 SING N N 2  
A1JCP N36 C35 TRIP N N 3  
A1JCP O34 C30 DOUB N N 4  
A1JCP N31 C30 SING N N 5  
A1JCP N31 C10 SING N N 6  
A1JCP C35 C9  SING N N 7  
A1JCP C30 C12 SING N N 8  
A1JCP C10 C9  DOUB N Z 9  
A1JCP C10 S11 SING N N 10 
A1JCP C9  C7  SING N N 11 
A1JCP C12 C13 SING N N 12 
A1JCP C12 S11 DOUB N N 13 
A1JCP C13 N14 DOUB N N 14 
A1JCP F1  C2  SING N N 15 
A1JCP N6  C7  SING N N 16 
A1JCP N6  C5  SING N N 17 
A1JCP C7  O8  DOUB N N 18 
A1JCP F3  C2  SING N N 19 
A1JCP C20 C19 DOUB Y N 20 
A1JCP C20 C15 SING Y N 21 
A1JCP C2  C5  SING N N 22 
A1JCP C2  F4  SING N N 23 
A1JCP N14 C15 SING N N 24 
A1JCP C19 N18 SING Y N 25 
A1JCP C15 C16 DOUB Y N 26 
A1JCP N18 C17 DOUB Y N 27 
A1JCP C16 C17 SING Y N 28 
A1JCP C17 N21 SING N N 29 
A1JCP N21 C22 SING N N 30 
A1JCP N21 C29 SING N N 31 
A1JCP C22 C23 SING N N 32 
A1JCP C22 C27 SING N N 33 
A1JCP C23 C24 SING N N 34 
A1JCP C24 N25 SING N N 35 
A1JCP C27 C26 SING N N 36 
A1JCP C26 N25 SING N N 37 
A1JCP N25 C28 SING N N 38 
A1JCP C5  H1  SING N N 39 
A1JCP C5  H2  SING N N 40 
A1JCP C13 H3  SING N N 41 
A1JCP C20 H4  SING N N 42 
A1JCP C22 H5  SING N N 43 
A1JCP C24 H6  SING N N 44 
A1JCP C24 H7  SING N N 45 
A1JCP C26 H8  SING N N 46 
A1JCP C26 H9  SING N N 47 
A1JCP C28 H10 SING N N 48 
A1JCP C28 H11 SING N N 49 
A1JCP C28 H12 SING N N 50 
A1JCP N6  H13 SING N N 51 
A1JCP C32 H14 SING N N 52 
A1JCP C32 H15 SING N N 53 
A1JCP C33 H16 SING N N 54 
A1JCP C33 H17 SING N N 55 
A1JCP C33 H18 SING N N 56 
A1JCP C16 H19 SING N N 57 
A1JCP C19 H20 SING N N 58 
A1JCP C29 H21 SING N N 59 
A1JCP C29 H22 SING N N 60 
A1JCP C29 H23 SING N N 61 
A1JCP C23 H24 SING N N 62 
A1JCP C23 H25 SING N N 63 
A1JCP C27 H27 SING N N 64 
A1JCP C27 H28 SING N N 65 
A1JCP S11 H29 SING N N 66 
# 
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 
A1JCP InChI            InChI                1.06  "InChI=1S/C23H28F3N7O2S/c1-4-33-21(35)18(36-22(33)17(12-27)20(34)30-14-23(24,25)26)13-29-15-5-8-28-19(11-15)32(3)16-6-9-31(2)10-7-16/h5,8,11,13,16,36H,4,6-7,9-10,14H2,1-3H3,(H,30,34)/b22-17-,29-13+" 
A1JCP InChIKey         InChI                1.06  GTQIHYRIVZRZQE-DLTYULCUSA-N                                                                                                                                                                            
A1JCP SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)C(=[SH]\C1=C(C#N)/C(=O)NCC(F)(F)F)C=Nc2ccnc(c2)N(C)C3CCN(C)CC3"                                                                                                                              
A1JCP SMILES           CACTVS               3.385 "CCN1C(=O)C(=[SH]C1=C(C#N)C(=O)NCC(F)(F)F)C=Nc2ccnc(c2)N(C)C3CCN(C)CC3"                                                                                                                                
A1JCP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN\1C(=O)C(=S/C1=C(/C#N)\C(=O)NCC(F)(F)F)/C=N/c2ccnc(c2)N(C)C3CCN(CC3)C"                                                                                                                             
A1JCP SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C(=O)C(=SC1=C(C#N)C(=O)NCC(F)(F)F)C=Nc2ccnc(c2)N(C)C3CCN(CC3)C"                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JCP 
_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        "(2~{Z})-2-cyano-2-[3-ethyl-5-[(~{E})-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyridin-4-yl]iminomethyl]-4-oxidanylidene-1,3-thiazol-2-ylidene]-~{N}-[2,2,2-tris(fluoranyl)ethyl]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 
A1JCP "Create component" 2025-05-09 PDBE 
A1JCP "Initial release"  2025-11-26 RCSB 
# 
