data_A1A2R
# 
_chem_comp.id                                    A1A2R 
_chem_comp.name                                  "2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N7 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                        381.455 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2R 
_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        9D52 
_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 
A1A2R C11 C1  C 0 1 Y N N N N N -31.631 10.685 -15.798 -3.945 -0.837 0.116  C11 A1A2R 1  
A1A2R C6  C2  C 0 1 N N N N N N -32.683 15.075 -13.363 2.088  1.132  0.149  C6  A1A2R 2  
A1A2R N5  N1  N 0 1 N N N N N N -32.893 10.429 -15.361 -3.095 -1.933 0.120  N5  A1A2R 3  
A1A2R C1  C3  C 0 1 N N N N N N -27.011 18.574 -13.373 8.489  -0.510 -0.223 C1  A1A2R 4  
A1A2R C7  C4  C 0 1 Y N N N N N -34.334 13.245 -13.741 0.103  -0.342 0.113  C7  A1A2R 5  
A1A2R C9  C5  C 0 1 Y N N N N N -35.039 10.724 -14.369 -0.866 -2.840 -0.025 C9  A1A2R 6  
A1A2R C4  C6  C 0 1 N N N N N N -30.942 15.727 -13.203 4.030  1.405  0.088  C4  A1A2R 7  
A1A2R C2  C7  C 0 1 N N N N N N -27.516 17.224 -13.187 7.804  0.787  -0.093 C2  A1A2R 8  
A1A2R C3  C8  C 0 1 N N N N N N -29.023 17.192 -13.304 6.313  0.567  -0.060 C3  A1A2R 9  
A1A2R C12 C9  C 0 1 Y N N N N N -29.802 10.232 -16.931 -4.510 1.321  0.152  C12 A1A2R 10 
A1A2R C14 C10 C 0 1 N N N N N N -28.226 12.148 -16.948 -7.018 1.652  0.051  C14 A1A2R 11 
A1A2R C16 C11 C 0 1 N N N N N N -27.279 12.089 -15.786 -8.345 0.901  0.179  C16 A1A2R 12 
A1A2R C15 C12 C 0 1 N N N N N N -27.634 13.378 -16.391 -7.928 1.492  -1.169 C15 A1A2R 13 
A1A2R C13 C13 C 0 1 Y N N N N N -29.500 11.496 -16.565 -5.752 0.837  0.086  C13 A1A2R 14 
A1A2R N1  N2  N 0 1 N N N N N N -26.587 19.641 -13.505 9.017  -1.510 -0.324 N1  A1A2R 15 
A1A2R O1  O1  O 0 1 N N N N N N -29.715 18.176 -13.624 5.865  -0.557 -0.137 O1  A1A2R 16 
A1A2R N2  N3  N 0 1 N N N N N N -29.527 15.984 -13.063 5.479  1.619  0.055  N2  A1A2R 17 
A1A2R C5  C14 C 0 1 N N N N N N -31.441 14.287 -12.845 2.897  2.446  0.212  C5  A1A2R 18 
A1A2R N3  N4  N 0 1 N N N N N N -34.047 14.528 -13.437 0.636  0.939  0.183  N3  A1A2R 19 
A1A2R C8  C15 C 0 1 Y N N N N N -35.599 12.718 -13.388 0.948  -1.444 0.011  C8  A1A2R 20 
A1A2R N4  N5  N 0 1 Y N N N N N -35.940 11.468 -13.714 0.442  -2.662 -0.055 N4  A1A2R 21 
A1A2R C10 C16 C 0 1 Y N N N N N -33.792 11.247 -14.735 -1.717 -1.744 0.083  C10 A1A2R 22 
A1A2R N6  N6  N 0 1 Y N N N N N -31.011 9.757  -16.476 -3.563 0.401  0.170  N6  A1A2R 23 
A1A2R S1  S1  S 0 1 Y N N N N N -30.751 12.178 -15.674 -5.651 -0.921 0.033  S1  A1A2R 24 
A1A2R N7  N7  N 0 1 Y N N N N N -33.452 12.514 -14.445 -1.212 -0.518 0.149  N7  A1A2R 25 
A1A2R C17 C17 C 0 1 N N N N N N -32.212 16.287 -12.483 3.100  0.737  -0.955 C17 A1A2R 26 
A1A2R C18 C18 C 0 1 N N N N N N -31.789 15.654 -14.508 3.186  0.585  1.095  C18 A1A2R 27 
A1A2R H1  H1  H 0 1 N N N N N N -33.214 9.496  -15.523 -3.461 -2.831 0.148  H1  A1A2R 28 
A1A2R H2  H2  H 0 1 N N N N N N -35.279 9.701  -14.620 -1.276 -3.838 -0.079 H2  A1A2R 29 
A1A2R H3  H3  H 0 1 N N N N N N -27.081 16.568 -13.955 8.120  1.274  0.830  H3  A1A2R 30 
A1A2R H4  H4  H 0 1 N N N N N N -27.224 16.864 -12.189 8.059  1.419  -0.943 H4  A1A2R 31 
A1A2R H5  H5  H 0 1 N N N N N N -29.140 9.634  -17.540 -4.298 2.378  0.195  H5  A1A2R 32 
A1A2R H6  H6  H 0 1 N N N N N N -27.801 11.815 -17.906 -6.954 2.641  0.504  H6  A1A2R 33 
A1A2R H7  H7  H 0 1 N N N N N N -27.651 11.829 -14.784 -8.302 -0.182 0.289  H7  A1A2R 34 
A1A2R H8  H8  H 0 1 N N N N N N -26.268 11.677 -15.919 -9.154 1.397  0.717  H8  A1A2R 35 
A1A2R H9  H9  H 0 1 N N N N N N -26.883 13.934 -16.971 -8.461 2.376  -1.519 H9  A1A2R 36 
A1A2R H10 H10 H 0 1 N N N N N N -28.267 14.086 -15.836 -7.609 0.797  -1.946 H10 A1A2R 37 
A1A2R H11 H11 H 0 1 N N N N N N -28.917 15.243 -12.781 5.838  2.518  0.117  H11 A1A2R 38 
A1A2R H12 H12 H 0 1 N N N N N N -31.430 13.993 -11.785 2.777  3.101  -0.651 H12 A1A2R 39 
A1A2R H13 H13 H 0 1 N N N N N N -31.074 13.453 -13.461 2.853  2.966  1.169  H13 A1A2R 40 
A1A2R H14 H14 H 0 1 N N N N N N -34.523 15.081 -14.121 0.047  1.707  0.254  H14 A1A2R 41 
A1A2R H15 H15 H 0 1 N N N N N N -36.300 13.336 -12.847 2.018  -1.302 -0.015 H15 A1A2R 42 
A1A2R H16 H16 H 0 1 N N N N N N -32.560 17.291 -12.769 3.247  -0.336 -1.083 H16 A1A2R 43 
A1A2R H17 H17 H 0 1 N N N N N N -32.269 16.177 -11.390 2.994  1.282  -1.893 H17 A1A2R 44 
A1A2R H18 H18 H 0 1 N N N N N N -31.455 14.960 -15.294 3.162  0.986  2.108  H18 A1A2R 45 
A1A2R H19 H19 H 0 1 N N N N N N -32.101 16.604 -14.966 3.337  -0.493 1.051  H19 A1A2R 46 
# 
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 
A1A2R C14 C13 SING N N 1  
A1A2R C14 C15 SING N N 2  
A1A2R C14 C16 SING N N 3  
A1A2R C12 C13 DOUB Y N 4  
A1A2R C12 N6  SING Y N 5  
A1A2R C13 S1  SING Y N 6  
A1A2R N6  C11 DOUB Y N 7  
A1A2R C15 C16 SING N N 8  
A1A2R C11 S1  SING Y N 9  
A1A2R C11 N5  SING N N 10 
A1A2R N5  C10 SING N N 11 
A1A2R C10 N7  DOUB Y N 12 
A1A2R C10 C9  SING Y N 13 
A1A2R C18 C6  SING N N 14 
A1A2R C18 C4  SING N N 15 
A1A2R N7  C7  SING Y N 16 
A1A2R C9  N4  DOUB Y N 17 
A1A2R C7  N3  SING N N 18 
A1A2R C7  C8  DOUB Y N 19 
A1A2R N4  C8  SING Y N 20 
A1A2R O1  C3  DOUB N N 21 
A1A2R N1  C1  TRIP N N 22 
A1A2R N3  C6  SING N N 23 
A1A2R C1  C2  SING N N 24 
A1A2R C6  C5  SING N N 25 
A1A2R C6  C17 SING N N 26 
A1A2R C3  C2  SING N N 27 
A1A2R C3  N2  SING N N 28 
A1A2R C4  N2  SING N N 29 
A1A2R C4  C5  SING N N 30 
A1A2R C4  C17 SING N N 31 
A1A2R N5  H1  SING N N 32 
A1A2R C9  H2  SING N N 33 
A1A2R C2  H3  SING N N 34 
A1A2R C2  H4  SING N N 35 
A1A2R C12 H5  SING N N 36 
A1A2R C14 H6  SING N N 37 
A1A2R C16 H7  SING N N 38 
A1A2R C16 H8  SING N N 39 
A1A2R C15 H9  SING N N 40 
A1A2R C15 H10 SING N N 41 
A1A2R N2  H11 SING N N 42 
A1A2R C5  H12 SING N N 43 
A1A2R C5  H13 SING N N 44 
A1A2R N3  H14 SING N N 45 
A1A2R C8  H15 SING N N 46 
A1A2R C17 H16 SING N N 47 
A1A2R C17 H17 SING N N 48 
A1A2R C18 H18 SING N N 49 
A1A2R C18 H19 SING N N 50 
# 
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 
A1A2R SMILES           ACDLabs              12.01 "N#CCC(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc(s2)C2CC2)cnc1"                                                                                                                  
A1A2R InChI            InChI                1.06  "InChI=1S/C18H19N7OS/c19-4-3-15(26)25-18-8-17(9-18,10-18)24-14-7-20-6-13(22-14)23-16-21-5-12(27-16)11-1-2-11/h5-7,11H,1-3,8-10H2,(H,25,26)(H2,21,22,23,24)/t17-,18+" 
A1A2R InChIKey         InChI                1.06  DYAMAWMMRNCOSW-HDICACEKSA-N                                                                                                                                          
A1A2R SMILES_CANONICAL CACTVS               3.385 "O=C(CC#N)NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3"                                                                                                                  
A1A2R SMILES           CACTVS               3.385 "O=C(CC#N)NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3"                                                                                                                  
A1A2R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O)CC#N)C5CC5"                                                                                                                
A1A2R SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O)CC#N)C5CC5"                                                                                                                
# 
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 
A1A2R "SYSTEMATIC NAME" ACDLabs              12.01 "2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide"     
A1A2R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-cyano-~{N}-[3-[[6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]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 
A1A2R "Create component" 2024-08-19 RCSB 
A1A2R "Initial release"  2025-04-02 RCSB 
# 
