data_A1AK6
# 
_chem_comp.id                                    A1AK6 
_chem_comp.name                                  "(4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 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                     2024-04-05 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        475.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AK6 
_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        7GZY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AK6 N1  N1  N 0 1 Y N N N N N 3.987  -15.127 15.886 -0.698 -2.752 0.674  N1  A1AK6 1  
A1AK6 N3  N2  N 0 1 Y N N N N N 7.826  -16.340 16.217 -4.353 -1.016 0.994  N3  A1AK6 2  
A1AK6 C4  C1  C 0 1 Y N N N N N 4.394  -15.850 16.966 -0.915 -1.519 0.226  C4  A1AK6 3  
A1AK6 C5  C2  C 0 1 Y N N N N N 4.885  -14.836 14.931 -1.666 -3.452 1.238  C5  A1AK6 4  
A1AK6 C6  C3  C 0 1 Y N N N N N 6.559  -15.873 15.984 -3.204 -1.759 0.975  C6  A1AK6 5  
A1AK6 C7  C4  C 0 1 Y N N N N N 7.829  -17.013 17.434 -4.124 0.217  0.420  C7  A1AK6 6  
A1AK6 C8  C5  C 0 1 Y N N N N N 9.035  -17.689 17.914 -5.131 1.285  0.265  C8  A1AK6 7  
A1AK6 C10 C6  C 0 1 N N N N N N 11.133 -19.563 20.240 -8.429 2.670  -0.436 C10 A1AK6 8  
A1AK6 C13 C7  C 0 1 Y N N N N N 6.564  -16.958 17.982 -2.828 0.295  0.020  C13 A1AK6 9  
A1AK6 C15 C8  C 0 1 Y N N N N N 2.091  -14.577 18.970 2.463  -0.273 -0.577 C15 A1AK6 10 
A1AK6 C17 C9  C 0 1 Y N N N N N 1.603  -12.263 19.484 3.149  1.871  -1.375 C17 A1AK6 11 
A1AK6 C20 C10 C 0 1 Y N N N N N 2.562  -14.734 20.270 3.674  -0.405 0.071  C20 A1AK6 12 
A1AK6 C21 C11 C 0 1 N N N N N N 2.856  -12.534 23.695 7.212  1.692  0.255  C21 A1AK6 13 
A1AK6 C22 C12 C 0 1 N N N N N N 2.995  -11.257 22.873 6.374  2.979  0.206  C22 A1AK6 14 
A1AK6 O1  O1  O 0 1 N N N N N N 2.757  -15.141 23.303 5.782  0.631  2.248  O1  A1AK6 15 
A1AK6 S   S1  S 0 1 N N N N N N 3.315  -13.929 22.735 6.132  0.377  0.894  S   A1AK6 16 
A1AK6 O   O2  O 0 1 N N N N N N 4.735  -13.908 22.542 6.600  -0.900 0.481  O   A1AK6 17 
A1AK6 C23 C13 C 0 1 N N N N N N 1.979  -11.208 21.744 5.354  2.865  -0.913 C23 A1AK6 18 
A1AK6 C18 C14 C 0 1 Y N N N N N 2.060  -12.390 20.793 4.378  1.741  -0.730 C18 A1AK6 19 
A1AK6 C16 C15 C 0 1 Y N N N N N 1.597  -13.324 18.593 2.200  0.875  -1.300 C16 A1AK6 20 
A1AK6 C19 C16 C 0 1 Y N N N N N 2.570  -13.652 21.149 4.625  0.603  0.002  C19 A1AK6 21 
A1AK6 C3  C17 C 0 1 N N S N N N 2.121  -15.751 17.999 1.437  -1.375 -0.502 C3  A1AK6 22 
A1AK6 C1  C18 C 0 1 N N N N N N 1.126  -16.879 18.375 1.496  -2.215 -1.779 C1  A1AK6 23 
A1AK6 C2  C19 C 0 1 N N N N N N 1.132  -17.987 17.322 2.892  -2.826 -1.924 C2  A1AK6 24 
A1AK6 C   C20 C 0 1 N N N N N N -0.278 -16.364 18.569 0.455  -3.334 -1.703 C   A1AK6 25 
A1AK6 N   N3  N 0 1 N N N N N N 3.470  -16.274 17.869 0.101  -0.790 -0.364 N   A1AK6 26 
A1AK6 C14 C21 C 0 1 Y N N N N N 5.754  -16.217 17.068 -2.204 -0.975 0.367  C14 A1AK6 27 
A1AK6 N2  N4  N 0 1 Y N N N N N 6.174  -15.176 14.889 -2.887 -2.984 1.391  N2  A1AK6 28 
A1AK6 C11 C22 C 0 1 Y N N N N N 9.245  -18.214 19.198 -6.471 1.116  -0.087 C11 A1AK6 29 
A1AK6 C12 C23 C 0 1 N N N N N N 8.459  -18.101 20.366 -7.130 -0.124 -0.366 C12 A1AK6 30 
A1AK6 N6  N5  N 0 1 N N N N N N 7.794  -18.008 21.291 -7.653 -1.108 -0.587 N6  A1AK6 31 
A1AK6 N5  N6  N 0 1 Y N N N N N 10.482 -18.786 19.187 -7.033 2.362  -0.114 N5  A1AK6 32 
A1AK6 N4  N7  N 0 1 Y N N N N N 11.090 -18.655 17.976 -6.042 3.292  0.221  N4  A1AK6 33 
A1AK6 C9  C24 C 0 1 Y N N N N N 10.229 -17.972 17.223 -4.921 2.663  0.451  C9  A1AK6 34 
A1AK6 H1  H1  H 0 1 N N N N N N 8.615  -16.218 15.614 -5.202 -1.312 1.357  H1  A1AK6 35 
A1AK6 H10 H2  H 0 1 N N N N N N 4.519  -14.257 14.096 -1.447 -4.450 1.588  H10 A1AK6 36 
A1AK6 H13 H3  H 0 1 N N N N N N 12.091 -19.956 19.868 -9.025 2.655  0.476  H13 A1AK6 37 
A1AK6 H14 H4  H 0 1 N N N N N N 11.316 -18.918 21.112 -8.487 3.659  -0.892 H14 A1AK6 38 
A1AK6 H12 H5  H 0 1 N N N N N N 10.482 -20.400 20.533 -8.813 1.926  -1.134 H12 A1AK6 39 
A1AK6 H15 H6  H 0 1 N N N N N N 6.248  -17.391 18.920 -2.353 1.136  -0.463 H15 A1AK6 40 
A1AK6 H17 H7  H 0 1 N N N N N N 1.240  -11.302 19.151 2.937  2.766  -1.941 H17 A1AK6 41 
A1AK6 H18 H8  H 0 1 N N N N N N 2.923  -15.697 20.599 3.883  -1.300 0.637  H18 A1AK6 42 
A1AK6 H20 H9  H 0 1 N N N N N N 1.811  -12.645 24.019 7.557  1.435  -0.747 H20 A1AK6 43 
A1AK6 H19 H10 H 0 1 N N N N N N 3.509  -12.470 24.578 8.065  1.828  0.918  H19 A1AK6 44 
A1AK6 H21 H11 H 0 1 N N N N N N 2.840  -10.390 23.531 5.859  3.115  1.156  H21 A1AK6 45 
A1AK6 H22 H12 H 0 1 N N N N N N 4.007  -11.216 22.445 7.027  3.832  0.020  H22 A1AK6 46 
A1AK6 H23 H13 H 0 1 N N N N N N 0.972  -11.186 22.185 4.799  3.801  -0.974 H23 A1AK6 47 
A1AK6 H24 H14 H 0 1 N N N N N N 2.146  -10.287 21.167 5.884  2.714  -1.854 H24 A1AK6 48 
A1AK6 H16 H15 H 0 1 N N N N N N 1.206  -13.182 17.596 1.253  0.992  -1.806 H16 A1AK6 49 
A1AK6 H   H16 H 0 1 N N N N N N 1.810  -15.367 17.017 1.647  -2.009 0.360  H   A1AK6 50 
A1AK6 H5  H17 H 0 1 N N N N N N 1.464  -17.316 19.326 1.286  -1.581 -2.641 H5  A1AK6 51 
A1AK6 H6  H18 H 0 1 N N N N N N 2.158  -18.358 17.185 3.102  -3.460 -1.062 H6  A1AK6 52 
A1AK6 H8  H19 H 0 1 N N N N N N 0.485  -18.812 17.655 2.934  -3.424 -2.834 H8  A1AK6 53 
A1AK6 H7  H20 H 0 1 N N N N N N 0.756  -17.588 16.368 3.633  -2.029 -1.978 H7  A1AK6 54 
A1AK6 H2  H21 H 0 1 N N N N N N -0.275 -15.567 19.328 -0.539 -2.898 -1.600 H2  A1AK6 55 
A1AK6 H3  H22 H 0 1 N N N N N N -0.656 -15.963 17.617 0.498  -3.932 -2.613 H3  A1AK6 56 
A1AK6 H4  H23 H 0 1 N N N N N N -0.927 -17.187 18.904 0.665  -3.967 -0.842 H4  A1AK6 57 
A1AK6 H9  H24 H 0 1 N N N N N N 3.894  -16.140 18.765 -0.071 0.108  -0.686 H9  A1AK6 58 
A1AK6 H11 H25 H 0 1 N N N N N N 10.423 -17.671 16.204 -3.987 3.125  0.735  H11 A1AK6 59 
# 
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 
A1AK6 C   C1  SING N N 1  
A1AK6 C2  C1  SING N N 2  
A1AK6 C1  C3  SING N N 3  
A1AK6 N   C3  SING N N 4  
A1AK6 C4  N   SING N N 5  
A1AK6 C4  N1  DOUB Y N 6  
A1AK6 N1  C5  SING Y N 7  
A1AK6 C5  N2  DOUB Y N 8  
A1AK6 N2  C6  SING Y N 9  
A1AK6 C6  N3  SING Y N 10 
A1AK6 N3  C7  SING Y N 11 
A1AK6 C8  C7  SING N N 12 
A1AK6 C8  C9  SING Y N 13 
A1AK6 C9  N4  DOUB Y N 14 
A1AK6 N4  N5  SING Y N 15 
A1AK6 C10 N5  SING N N 16 
A1AK6 N5  C11 SING Y N 17 
A1AK6 C11 C8  DOUB Y N 18 
A1AK6 C12 C11 SING N N 19 
A1AK6 N6  C12 TRIP N N 20 
A1AK6 C7  C13 DOUB Y N 21 
A1AK6 C13 C14 SING Y N 22 
A1AK6 C14 C4  SING Y N 23 
A1AK6 C6  C14 DOUB Y N 24 
A1AK6 C3  C15 SING N N 25 
A1AK6 C15 C16 DOUB Y N 26 
A1AK6 C16 C17 SING Y N 27 
A1AK6 C17 C18 DOUB Y N 28 
A1AK6 C18 C19 SING Y N 29 
A1AK6 C20 C19 DOUB Y N 30 
A1AK6 C15 C20 SING Y N 31 
A1AK6 C19 S   SING N N 32 
A1AK6 O   S   DOUB N N 33 
A1AK6 S   O1  DOUB N N 34 
A1AK6 C21 S   SING N N 35 
A1AK6 C22 C21 SING N N 36 
A1AK6 C23 C22 SING N N 37 
A1AK6 C18 C23 SING N N 38 
A1AK6 N3  H1  SING N N 39 
A1AK6 C5  H10 SING N N 40 
A1AK6 C10 H13 SING N N 41 
A1AK6 C10 H14 SING N N 42 
A1AK6 C10 H12 SING N N 43 
A1AK6 C13 H15 SING N N 44 
A1AK6 C17 H17 SING N N 45 
A1AK6 C20 H18 SING N N 46 
A1AK6 C21 H20 SING N N 47 
A1AK6 C21 H19 SING N N 48 
A1AK6 C22 H21 SING N N 49 
A1AK6 C22 H22 SING N N 50 
A1AK6 C23 H23 SING N N 51 
A1AK6 C23 H24 SING N N 52 
A1AK6 C16 H16 SING N N 53 
A1AK6 C3  H   SING N N 54 
A1AK6 C1  H5  SING N N 55 
A1AK6 C2  H6  SING N N 56 
A1AK6 C2  H8  SING N N 57 
A1AK6 C2  H7  SING N N 58 
A1AK6 C   H2  SING N N 59 
A1AK6 C   H3  SING N N 60 
A1AK6 C   H4  SING N N 61 
A1AK6 N   H9  SING N N 62 
A1AK6 C9  H11 SING N N 63 
# 
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 
A1AK6 SMILES           ACDLabs              12.01 "N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                                  
A1AK6 InChI            InChI                1.06  "InChI=1S/C24H25N7O2S/c1-14(2)22(16-7-6-15-5-4-8-34(32,33)21(15)9-16)30-24-17-10-19(29-23(17)26-13-27-24)18-12-28-31(3)20(18)11-25/h6-7,9-10,12-14,22H,4-5,8H2,1-3H3,(H2,26,27,29,30)/t22-/m0/s1" 
A1AK6 InChIKey         InChI                1.06  MYYOPRUFWDINOB-QFIPXVFZSA-N                                                                                                                                                                       
A1AK6 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                            
A1AK6 SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                             
A1AK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C"                                                                                                                           
A1AK6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C"                                                                                                                                
# 
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 
A1AK6 "SYSTEMATIC NAME" ACDLabs              12.01 "(4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile" 
A1AK6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methyl-pyrazole-3-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 
A1AK6 "Create component" 2024-04-05 RCSB 
A1AK6 "Initial release"  2024-05-15 RCSB 
# 
