data_A1A1T
# 
_chem_comp.id                                    A1A1T 
_chem_comp.name                                  "7-methyl-2-{[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino}-6-[(1R)-1-(thiophen-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-13 
_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                        446.571 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1T 
_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        9D0R 
_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 
A1A1T N1   N1  N 0 1 Y N N N N N 5.460  54.425 25.116 0.517   -1.496 -0.184 N1   A1A1T 1  
A1A1T N3   N2  N 0 1 Y N N N N N 3.457  53.951 26.430 2.982   -1.705 -0.430 N3   A1A1T 2  
A1A1T C4   C1  C 0 1 Y N N N N N 4.815  54.231 26.283 1.766   -1.076 -0.361 C4   A1A1T 3  
A1A1T C5   C2  C 0 1 Y N N N N N 3.175  53.829 27.810 3.978   -0.798 -0.628 C5   A1A1T 4  
A1A1T C6   C3  C 0 1 Y N N N N N 4.348  54.012 28.501 3.450   0.456  -0.697 C6   A1A1T 5  
A1A1T C7   C4  C 0 1 N N N N N N 4.601  53.980 29.893 4.167   1.679  -0.898 C7   A1A1T 6  
A1A1T C8   C5  C 0 1 N N R N N N 1.787  53.536 28.335 5.442   -1.131 -0.753 C8   A1A1T 7  
A1A1T C10  C6  C 0 1 Y N N N N N 1.507  54.263 29.634 6.211   -0.430 0.337  C10  A1A1T 8  
A1A1T C13  C7  C 0 1 Y N N N N N 1.012  53.736 30.810 6.950   -1.036 1.268  C13  A1A1T 9  
A1A1T C15  C8  C 0 1 Y N N N N N 7.076  54.903 22.833 -2.856  -0.211 0.049  C15  A1A1T 10 
A1A1T C17  C9  C 0 1 Y N N N N N 5.872  54.395 22.245 -2.780  1.182  -0.099 C17  A1A1T 11 
A1A1T C20  C10 C 0 1 N N N N N N 9.025  55.877 17.473 -8.359  -0.249 1.428  C20  A1A1T 12 
A1A1T C21  C11 C 0 1 N N N N N N 6.755  56.837 17.269 -8.526  0.551  -0.853 C21  A1A1T 13 
A1A1T C22  C12 C 0 1 N N N N N N 6.542  56.680 18.777 -7.006  0.493  -1.023 C22  A1A1T 14 
A1A1T C1   C13 C 0 1 Y N N N N N 6.745  54.685 25.309 -0.484  -0.632 -0.164 C1   A1A1T 15 
A1A1T N2   N3  N 0 1 Y N N N N N 7.415  54.769 26.456 -0.300  0.674  -0.315 N2   A1A1T 16 
A1A1T C2   C14 C 0 1 Y N N N N N 6.752  54.545 27.618 0.911   1.175  -0.496 C2   A1A1T 17 
A1A1T C3   C15 C 0 1 Y N N N N N 5.373  54.271 27.564 1.995   0.304  -0.525 C3   A1A1T 18 
A1A1T N4   N4  N 0 1 N N N N N N 4.711  53.933 31.040 4.736   2.649  -1.058 N4   A1A1T 19 
A1A1T C9   C16 C 0 1 N N N N N N 1.613  52.020 28.469 5.956   -0.668 -2.118 C9   A1A1T 20 
A1A1T S1   S1  S 0 1 Y N N N N N 1.825  55.966 29.812 6.278   1.311  0.572  S1   A1A1T 21 
A1A1T C11  C17 C 0 1 Y N N N N N 1.311  55.962 31.467 7.331   1.113  1.967  C11  A1A1T 22 
A1A1T C12  C18 C 0 1 Y N N N N N 0.903  54.710 31.859 7.567   -0.185 2.168  C12  A1A1T 23 
A1A1T C14  C19 C 0 1 N N N N N N 2.504  53.806 25.338 3.183   -3.151 -0.305 C14  A1A1T 24 
A1A1T N5   N5  N 0 1 N N N N N N 7.473  54.935 24.182 -1.772  -1.108 0.023  N5   A1A1T 25 
A1A1T C16  C20 C 0 1 Y N N N N N 7.781  55.378 21.770 -4.161  -0.539 0.228  C16  A1A1T 26 
A1A1T N6   N6  N 0 1 Y N N N N N 7.029  55.148 20.645 -4.883  0.612  0.188  N6   A1A1T 27 
A1A1T N7   N7  N 0 1 Y N N N N N 5.861  54.536 20.926 -3.990  1.672  -0.017 N7   A1A1T 28 
A1A1T C18  C21 C 0 1 N N N N N N 7.337  55.467 19.268 -6.336  0.724  0.334  C18  A1A1T 29 
A1A1T C19  C22 C 0 1 N N N N N N 8.828  55.686 18.986 -6.834  -0.331 1.326  C19  A1A1T 30 
A1A1T N8   N8  N 0 1 N N N N N N 8.193  56.989 16.943 -8.952  -0.477 0.105  N8   A1A1T 31 
A1A1T C23  C23 C 0 1 N N N N N N 8.403  57.193 15.494 -10.417 -0.543 0.189  C23  A1A1T 32 
A1A1T HC8  H1  H 0 1 N N N N N N 1.062  53.890 27.588 5.579   -2.208 -0.660 HC8  A1A1T 33 
A1A1T HC13 H2  H 0 0 N N N N N N 0.735  52.699 30.929 7.058   -2.110 1.316  HC13 A1A1T 34 
A1A1T HC17 H3  H 0 0 N N N N N N 5.067  53.949 22.810 -1.876  1.753  -0.253 HC17 A1A1T 35 
A1A1T H202 H4  H 0 0 N N N N N N 8.745  54.946 16.957 -8.717  -1.008 2.123  H202 A1A1T 36 
A1A1T H201 H5  H 0 0 N N N N N N 10.084 56.101 17.277 -8.646  0.739  1.789  H201 A1A1T 37 
A1A1T H211 H6  H 0 0 N N N N N N 6.212  57.728 16.921 -8.812  1.535  -0.481 H211 A1A1T 38 
A1A1T H212 H7  H 0 0 N N N N N N 6.363  55.946 16.757 -9.006  0.372  -1.815 H212 A1A1T 39 
A1A1T H222 H8  H 0 0 N N N N N N 6.892  57.585 19.295 -6.720  -0.486 -1.408 H222 A1A1T 40 
A1A1T H221 H9  H 0 0 N N N N N N 5.472  56.529 18.985 -6.688  1.267  -1.722 H221 A1A1T 41 
A1A1T HC2  H10 H 0 1 N N N N N N 7.271  54.576 28.564 1.055   2.238  -0.619 HC2  A1A1T 42 
A1A1T H9_3 H11 H 0 0 N N N N N N 0.605  51.798 28.851 5.819   0.409  -2.211 H9_3 A1A1T 43 
A1A1T H9_2 H12 H 0 0 N N N N N N 1.744  51.548 27.484 7.015   -0.909 -2.208 H9_2 A1A1T 44 
A1A1T H9_1 H13 H 0 0 N N N N N N 2.365  51.625 29.168 5.399   -1.175 -2.907 H9_1 A1A1T 45 
A1A1T HC11 H14 H 0 0 N N N N N N 1.311  56.831 32.108 7.728   1.918  2.567  HC11 A1A1T 46 
A1A1T HC12 H15 H 0 0 N N N N N N 0.539  54.483 32.850 8.193   -0.543 2.972  HC12 A1A1T 47 
A1A1T H141 H16 H 0 0 N N N N N N 1.507  53.587 25.748 3.342   -3.407 0.742  H141 A1A1T 48 
A1A1T H143 H17 H 0 0 N N N N N N 2.466  54.740 24.759 2.302   -3.673 -0.677 H143 A1A1T 49 
A1A1T H142 H18 H 0 0 N N N N N N 2.820  52.981 24.683 4.055   -3.448 -0.888 H142 A1A1T 50 
A1A1T HN5  H19 H 0 1 N N N N N N 8.431  55.177 24.338 -1.926  -2.059 0.135  HN5  A1A1T 51 
A1A1T HC16 H20 H 0 0 N N N N N N 8.752  55.849 21.805 -4.555  -1.534 0.375  HC16 A1A1T 52 
A1A1T HC18 H21 H 0 0 N N N N N N 7.022  54.613 18.650 -6.590  1.719  0.701  HC18 A1A1T 53 
A1A1T H192 H22 H 0 0 N N N N N N 9.401  54.810 19.325 -6.393  -0.145 2.306  H192 A1A1T 54 
A1A1T H191 H23 H 0 0 N N N N N N 9.177  56.582 19.520 -6.545  -1.322 0.978  H191 A1A1T 55 
A1A1T H233 H25 H 0 0 N N N N N N 9.479  57.301 15.291 -10.827 -0.788 -0.791 H233 A1A1T 56 
A1A1T H232 H26 H 0 0 N N N N N N 8.011  56.327 14.941 -10.705 -1.313 0.905  H232 A1A1T 57 
A1A1T H231 H27 H 0 0 N N N N N N 7.875  58.103 15.172 -10.806 0.421  0.515  H231 A1A1T 58 
# 
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 
A1A1T C23 N8   SING N N 1  
A1A1T N8  C21  SING N N 2  
A1A1T N8  C20  SING N N 3  
A1A1T C21 C22  SING N N 4  
A1A1T C20 C19  SING N N 5  
A1A1T C22 C18  SING N N 6  
A1A1T C19 C18  SING N N 7  
A1A1T C18 N6   SING N N 8  
A1A1T N6  N7   SING Y N 9  
A1A1T N6  C16  SING Y N 10 
A1A1T N7  C17  DOUB Y N 11 
A1A1T C16 C15  DOUB Y N 12 
A1A1T C17 C15  SING Y N 13 
A1A1T C15 N5   SING N N 14 
A1A1T N5  C1   SING N N 15 
A1A1T N1  C1   DOUB Y N 16 
A1A1T N1  C4   SING Y N 17 
A1A1T C1  N2   SING Y N 18 
A1A1T C14 N3   SING N N 19 
A1A1T C4  N3   SING Y N 20 
A1A1T C4  C3   DOUB Y N 21 
A1A1T N3  C5   SING Y N 22 
A1A1T N2  C2   DOUB Y N 23 
A1A1T C3  C2   SING Y N 24 
A1A1T C3  C6   SING Y N 25 
A1A1T C5  C8   SING N N 26 
A1A1T C5  C6   DOUB Y N 27 
A1A1T C8  C9   SING N N 28 
A1A1T C8  C10  SING N N 29 
A1A1T C6  C7   SING N N 30 
A1A1T C10 S1   SING Y N 31 
A1A1T C10 C13  DOUB Y N 32 
A1A1T S1  C11  SING Y N 33 
A1A1T C7  N4   TRIP N N 34 
A1A1T C13 C12  SING Y N 35 
A1A1T C11 C12  DOUB Y N 36 
A1A1T C8  HC8  SING N N 37 
A1A1T C13 HC13 SING N N 38 
A1A1T C17 HC17 SING N N 39 
A1A1T C20 H202 SING N N 40 
A1A1T C20 H201 SING N N 41 
A1A1T C21 H211 SING N N 42 
A1A1T C21 H212 SING N N 43 
A1A1T C22 H222 SING N N 44 
A1A1T C22 H221 SING N N 45 
A1A1T C2  HC2  SING N N 46 
A1A1T C9  H9_3 SING N N 47 
A1A1T C9  H9_2 SING N N 48 
A1A1T C9  H9_1 SING N N 49 
A1A1T C11 HC11 SING N N 50 
A1A1T C12 HC12 SING N N 51 
A1A1T C14 H141 SING N N 52 
A1A1T C14 H143 SING N N 53 
A1A1T C14 H142 SING N N 54 
A1A1T N5  HN5  SING N N 55 
A1A1T C16 HC16 SING N N 56 
A1A1T C18 HC18 SING N N 57 
A1A1T C19 H192 SING N N 58 
A1A1T C19 H191 SING N N 59 
A1A1T C23 H233 SING N N 60 
A1A1T C23 H232 SING N N 61 
A1A1T C23 H231 SING N N 62 
# 
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 
A1A1T SMILES           ACDLabs              12.01 "CC(c1n(C)c2nc(Nc3cn(nc3)C3CCN(C)CC3)ncc2c1C#N)c1cccs1"                                                                                                                           
A1A1T InChI            InChI                1.06  "InChI=1S/C23H26N8S/c1-15(20-5-4-10-32-20)21-18(11-24)19-13-25-23(28-22(19)30(21)3)27-16-12-26-31(14-16)17-6-8-29(2)9-7-17/h4-5,10,12-15,17H,6-9H2,1-3H3,(H,25,27,28)/t15-/m0/s1" 
A1A1T InChIKey         InChI                1.06  IPMUITNJBJIKJG-HNNXBMFYSA-N                                                                                                                                                       
A1A1T SMILES_CANONICAL CACTVS               3.385 "C[C@@H](c1sccc1)c2n(C)c3nc(Nc4cnn(c4)C5CCN(C)CC5)ncc3c2C#N"                                                                                                                      
A1A1T SMILES           CACTVS               3.385 "C[CH](c1sccc1)c2n(C)c3nc(Nc4cnn(c4)C5CCN(C)CC5)ncc3c2C#N"                                                                                                                        
A1A1T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cccs1)c2c(c3cnc(nc3n2C)Nc4cnn(c4)C5CCN(CC5)C)C#N"                                                                                                                      
A1A1T SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccs1)c2c(c3cnc(nc3n2C)Nc4cnn(c4)C5CCN(CC5)C)C#N"                                                                                                                           
# 
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 
A1A1T "SYSTEMATIC NAME" ACDLabs              12.01 "7-methyl-2-{[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino}-6-[(1R)-1-(thiophen-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" 
A1A1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1~{R})-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A1T "Create component" 2024-08-13 RCSB 
A1A1T "Initial release"  2025-09-10 RCSB 
# 
