data_A1A2T
# 
_chem_comp.id                                    A1A2T 
_chem_comp.name                                  "3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 N8 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-19 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        422.507 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2T 
_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        9D50 
_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 
A1A2T C1  C1  C 0 1 N N N N N N 8.340  -11.392 -11.286 7.568  0.894  1.184  C1  A1A2T 1  
A1A2T C2  C2  C 0 1 N N N N N N 9.764  -11.727 -11.115 7.071  0.556  -0.159 C2  A1A2T 2  
A1A2T N4  N1  N 0 1 Y N N N N N 13.670 -12.977 -20.843 -0.909 -3.262 0.019  N4  A1A2T 3  
A1A2T C5  C3  C 0 1 N N N N N N 10.767 -12.879 -15.770 2.270  -0.572 1.455  C5  A1A2T 4  
A1A2T C6  C4  C 0 1 N N N N N N 12.119 -12.208 -16.198 1.383  0.162  0.426  C6  A1A2T 5  
A1A2T N7  N2  N 0 1 Y N N N N N 11.655 -12.067 -19.145 -2.154 -0.853 0.157  N7  A1A2T 6  
A1A2T C11 C5  C 0 1 Y N N N N N 9.150  -11.266 -20.432 -4.889 -0.663 -0.081 C11 A1A2T 7  
A1A2T C12 C6  C 0 1 Y N N N N N 6.966  -10.744 -20.333 -5.052 1.561  -0.038 C12 A1A2T 8  
A1A2T C13 C7  C 0 1 Y N N N N N 7.192  -10.909 -18.990 -6.352 1.314  -0.204 C13 A1A2T 9  
A1A2T C14 C8  C 0 1 N N N N N N 6.160  -10.737 -17.952 -7.443 2.348  -0.302 C14 A1A2T 10 
A1A2T C15 C9  C 0 1 N N N N N N 6.471  -11.041 -16.516 -8.842 1.865  -0.692 C15 A1A2T 11 
A1A2T C16 C10 C 0 1 N N N N N N 6.293  -9.641  -16.943 -8.557 2.302  0.746  C16 A1A2T 12 
A1A2T C17 C11 C 0 1 N N N N N N 12.555 -12.301 -14.692 2.401  -0.374 -0.611 C17 A1A2T 13 
A1A2T C18 C12 C 0 1 N N N N N N 11.490 -10.805 -15.884 2.415  1.307  0.577  C18 A1A2T 14 
A1A2T C19 C13 C 0 1 N N N N N N 10.588 -10.566 -10.492 7.806  1.290  -1.295 C19 A1A2T 15 
A1A2T C20 C14 C 0 1 N N N N N N 10.086 -12.544 -9.836  7.674  -0.737 -0.737 C20 A1A2T 16 
A1A2T N1  N3  N 0 1 N N N N N N 7.184  -11.326 -11.456 7.952  1.155  2.221  N1  A1A2T 17 
A1A2T C3  C15 C 0 1 N N N N N N 10.239 -12.314 -12.450 5.569  0.627  -0.264 C3  A1A2T 18 
A1A2T O1  O1  O 0 1 N N N N N N 10.579 -13.498 -12.519 5.053  1.253  -1.166 O1  A1A2T 19 
A1A2T N2  N4  N 0 1 N N N N N N 10.274 -11.481 -13.511 4.799  -0.005 0.644  N2  A1A2T 20 
A1A2T C4  C16 C 0 1 N N N N N N 11.080 -11.760 -14.709 3.339  0.064  0.541  C4  A1A2T 21 
A1A2T N3  N5  N 0 1 N N N N N N 13.041 -12.614 -17.288 -0.078 0.239  0.357  N3  A1A2T 22 
A1A2T C7  C17 C 0 1 Y N N N N N 12.817 -12.543 -18.645 -0.830 -0.922 0.220  C7  A1A2T 23 
A1A2T C8  C18 C 0 1 Y N N N N N 13.825 -13.008 -19.519 -0.195 -2.158 0.149  C8  A1A2T 24 
A1A2T C9  C19 C 0 1 Y N N N N N 12.519 -12.511 -21.330 -2.226 -3.197 -0.044 C9  A1A2T 25 
A1A2T C10 C20 C 0 1 Y N N N N N 11.511 -12.030 -20.483 -2.868 -1.964 0.026  C10 A1A2T 26 
A1A2T N5  N6  N 0 1 N N N N N N 10.325 -11.560 -21.040 -4.256 -1.897 -0.040 N5  A1A2T 27 
A1A2T N6  N7  N 0 1 Y N N N N N 8.064  -10.938 -21.157 -4.292 0.482  0.029  N6  A1A2T 28 
A1A2T S1  S1  S 0 1 Y N N N N N 8.842  -11.351 -18.768 -6.570 -0.432 -0.289 S1  A1A2T 29 
A1A2T N8  N8  N 0 1 N N N N N N 10.632 -11.314 -9.208  7.774  -0.002 -2.017 N8  A1A2T 30 
A1A2T H1  H1  H 0 1 N N N N N N 9.895  -12.732 -16.424 2.231  -0.169 2.467  H1  A1A2T 31 
A1A2T H2  H2  H 0 1 N N N N N N 10.801 -13.926 -15.433 2.218  -1.660 1.414  H2  A1A2T 32 
A1A2T H3  H3  H 0 1 N N N N N N 5.994  -10.480 -20.724 -4.653 2.561  0.044  H3  A1A2T 33 
A1A2T H4  H4  H 0 1 N N N N N N 5.130  -10.963 -18.264 -7.131 3.329  -0.661 H4  A1A2T 34 
A1A2T H5  H5  H 0 1 N N N N N N 5.713  -11.522 -15.880 -9.449 2.527  -1.308 H5  A1A2T 35 
A1A2T H6  H6  H 0 1 N N N N N N 7.470  -11.407 -16.236 -8.972 0.799  -0.878 H6  A1A2T 36 
A1A2T H7  H7  H 0 1 N N N N N N 7.160  -8.965  -16.979 -8.500 1.523  1.507  H7  A1A2T 37 
A1A2T H8  H8  H 0 1 N N N N N N 5.403  -9.079  -16.623 -8.978 3.251  1.077  H8  A1A2T 38 
A1A2T H9  H9  H 0 1 N N N N N N 12.726 -13.303 -14.271 2.358  -1.449 -0.785 H9  A1A2T 39 
A1A2T H10 H10 H 0 1 N N N N N N 13.345 -11.618 -14.346 2.484  0.218  -1.523 H10 A1A2T 40 
A1A2T H11 H11 H 0 1 N N N N N N 12.178 -9.978  -15.653 2.499  1.967  -0.286 H11 A1A2T 41 
A1A2T H12 H12 H 0 1 N N N N N N 10.692 -10.443 -16.549 2.386  1.831  1.532  H12 A1A2T 42 
A1A2T H13 H13 H 0 1 N N N N N N 11.572 -10.409 -10.958 7.214  2.073  -1.769 H13 A1A2T 43 
A1A2T H14 H14 H 0 1 N N N N N N 10.050 -9.608  -10.439 8.811  1.618  -1.028 H14 A1A2T 44 
A1A2T H15 H15 H 0 1 N N N N N N 9.201  -12.956 -9.328  8.640  -1.001 -0.306 H15 A1A2T 45 
A1A2T H16 H16 H 0 1 N N N N N N 10.828 -13.342 -9.985  6.976  -1.573 -0.764 H16 A1A2T 46 
A1A2T H17 H17 H 0 1 N N N N N N 9.731  -10.642 -13.482 5.212  -0.505 1.365  H17 A1A2T 47 
A1A2T H18 H18 H 0 1 N N N N N N 13.236 -13.579 -17.111 -0.521 1.101  0.407  H18 A1A2T 48 
A1A2T H19 H19 H 0 1 N N N N N N 14.743 -13.398 -19.105 0.882  -2.215 0.200  H19 A1A2T 49 
A1A2T H20 H20 H 0 1 N N N N N N 12.361 -12.504 -22.398 -2.806 -4.102 -0.150 H20 A1A2T 50 
A1A2T H21 H21 H 0 1 N N N N N N 10.342 -11.419 -22.030 -4.780 -2.713 -0.058 H21 A1A2T 51 
A1A2T H22 H22 H 0 1 N N N N N N 11.556 -11.428 -8.843  6.925  -0.094 -2.554 H22 A1A2T 52 
# 
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 
A1A2T C9  N4  DOUB Y N 1  
A1A2T C9  C10 SING Y N 2  
A1A2T N6  C11 DOUB Y N 3  
A1A2T N6  C12 SING Y N 4  
A1A2T N5  C10 SING N N 5  
A1A2T N5  C11 SING N N 6  
A1A2T N4  C8  SING Y N 7  
A1A2T C10 N7  DOUB Y N 8  
A1A2T C11 S1  SING Y N 9  
A1A2T C12 C13 DOUB Y N 10 
A1A2T C8  C7  DOUB Y N 11 
A1A2T N7  C7  SING Y N 12 
A1A2T C13 S1  SING Y N 13 
A1A2T C13 C14 SING N N 14 
A1A2T C7  N3  SING N N 15 
A1A2T C14 C16 SING N N 16 
A1A2T C14 C15 SING N N 17 
A1A2T N3  C6  SING N N 18 
A1A2T C16 C15 SING N N 19 
A1A2T C6  C18 SING N N 20 
A1A2T C6  C5  SING N N 21 
A1A2T C6  C17 SING N N 22 
A1A2T C18 C4  SING N N 23 
A1A2T C5  C4  SING N N 24 
A1A2T C4  C17 SING N N 25 
A1A2T C4  N2  SING N N 26 
A1A2T N2  C3  SING N N 27 
A1A2T O1  C3  DOUB N N 28 
A1A2T C3  C2  SING N N 29 
A1A2T N1  C1  TRIP N N 30 
A1A2T C1  C2  SING N N 31 
A1A2T C2  C19 SING N N 32 
A1A2T C2  C20 SING N N 33 
A1A2T C19 N8  SING N N 34 
A1A2T C20 N8  SING N N 35 
A1A2T C5  H1  SING N N 36 
A1A2T C5  H2  SING N N 37 
A1A2T C12 H3  SING N N 38 
A1A2T C14 H4  SING N N 39 
A1A2T C15 H5  SING N N 40 
A1A2T C15 H6  SING N N 41 
A1A2T C16 H7  SING N N 42 
A1A2T C16 H8  SING N N 43 
A1A2T C17 H9  SING N N 44 
A1A2T C17 H10 SING N N 45 
A1A2T C18 H11 SING N N 46 
A1A2T C18 H12 SING N N 47 
A1A2T C19 H13 SING N N 48 
A1A2T C19 H14 SING N N 49 
A1A2T C20 H15 SING N N 50 
A1A2T C20 H16 SING N N 51 
A1A2T N2  H17 SING N N 52 
A1A2T N3  H18 SING N N 53 
A1A2T C8  H19 SING N N 54 
A1A2T C9  H20 SING N N 55 
A1A2T N5  H21 SING N N 56 
A1A2T N8  H22 SING N N 57 
# 
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 
A1A2T SMILES           ACDLabs              12.01 "N#CC1(CNC1)C(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc(s2)C2CC2)cnc1"                                                                                                                               
A1A2T InChI            InChI                1.06  "InChI=1S/C20H22N8OS/c21-9-18(10-23-11-18)16(29)28-20-6-19(7-20,8-20)27-15-5-22-4-14(25-15)26-17-24-3-13(30-17)12-1-2-12/h3-5,12,23H,1-2,6-8,10-11H2,(H,28,29)(H2,24,25,26,27)/t19-,20+" 
A1A2T InChIKey         InChI                1.06  KWBIMSBCEJVOFM-BGYRXZFFSA-N                                                                                                                                                              
A1A2T SMILES_CANONICAL CACTVS               3.385 "O=C(NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3)C6(CNC6)C#N"                                                                                                                               
A1A2T SMILES           CACTVS               3.385 "O=C(NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3)C6(CNC6)C#N"                                                                                                                               
A1A2T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O)C5(CNC5)C#N)C6CC6"                                                                                                                             
A1A2T SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O)C5(CNC5)C#N)C6CC6"                                                                                                                             
# 
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 
A1A2T "SYSTEMATIC NAME" ACDLabs              12.01 "3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide"    
A1A2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-cyano-~{N}-[3-[[6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A2T "Create component" 2024-08-19 RCSB 
A1A2T "Initial release"  2025-04-02 RCSB 
# 
