data_A1AMS
# 
_chem_comp.id                                    A1AMS 
_chem_comp.name                                  "7-[(1R)-1-({(6M)-6-[(4R)-imidazo[1,5-a]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_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                        486.589 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AMS 
_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        7H0N 
_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 
A1AMS N1  N1  N 0 1 Y N N N N N 9.027  -7.047  19.000 0.130  -3.119 -0.731 N1  A1AMS 1  
A1AMS N3  N2  N 0 1 Y N N N N N 5.157  -8.131  19.644 4.003  -1.909 -0.780 N3  A1AMS 2  
A1AMS C4  C1  C 0 1 Y N N N N N 8.594  -8.299  18.731 0.496  -1.961 -0.189 C4  A1AMS 3  
A1AMS C5  C2  C 0 1 Y N N N N N 8.120  -6.176  19.462 1.016  -3.913 -1.303 C5  A1AMS 4  
A1AMS C6  C3  C 0 1 Y N N N N N 6.413  -7.616  19.415 2.761  -2.480 -0.860 C6  A1AMS 5  
A1AMS C7  C4  C 0 1 Y N N N N N 5.147  -9.465  19.257 3.921  -0.696 -0.131 C7  A1AMS 6  
A1AMS C8  C5  C 0 1 Y N N N N N 3.960  -10.332 19.380 5.062  0.206  0.140  C8  A1AMS 7  
A1AMS C10 C6  C 0 1 Y N N N N N 2.906  -12.411 18.712 6.527  1.302  1.741  C10 A1AMS 8  
A1AMS C13 C7  C 0 1 Y N N N N N 0.565  -10.753 20.808 7.604  2.334  -1.470 C13 A1AMS 9  
A1AMS C15 C8  C 0 1 Y N N N N N 6.384  -9.799  18.753 2.633  -0.458 0.222  C15 A1AMS 10 
A1AMS C17 C9  C 0 1 Y N N N N N 10.953 -8.788  16.374 -2.709 -0.296 0.565  C17 A1AMS 11 
A1AMS C20 C10 C 0 1 Y N N N N N 11.057 -8.381  13.569 -4.323 1.962  0.777  C20 A1AMS 12 
A1AMS C21 C11 C 0 1 Y N N N N N 10.482 -9.537  14.127 -4.695 0.918  -0.038 C21 A1AMS 13 
A1AMS C22 C12 C 0 1 Y N N N N N 10.433 -9.736  15.500 -3.893 -0.210 -0.139 C22 A1AMS 14 
A1AMS C24 C13 C 0 1 N N N N N N 10.164 -8.938  11.247 -6.071 3.530  -0.166 C24 A1AMS 15 
A1AMS O1  O1  O 0 1 N N N N N N 10.197 -12.066 13.598 -5.753 1.224  -2.312 O1  A1AMS 16 
A1AMS S   S1  S 0 1 N N N N N N 9.707  -10.784 13.169 -6.185 0.958  -0.985 S   A1AMS 17 
A1AMS O   O2  O 0 1 N N N N N N 8.287  -10.566 13.211 -6.845 -0.256 -0.656 O   A1AMS 18 
A1AMS C23 C14 C 0 1 N N N N N N 10.280 -10.430 11.546 -7.085 2.384  -0.307 C23 A1AMS 19 
A1AMS C25 C15 C 0 1 N N N N N N 11.191 -8.152  12.082 -5.123 3.215  0.978  C25 A1AMS 20 
A1AMS C19 C16 C 0 1 Y N N N N N 11.553 -7.435  14.468 -3.124 1.871  1.481  C19 A1AMS 21 
A1AMS C18 C17 C 0 1 Y N N N N N 11.508 -7.635  15.840 -2.324 0.754  1.377  C18 A1AMS 22 
A1AMS C3  C18 C 0 1 N N S N N N 10.858 -8.976  17.878 -1.847 -1.527 0.453  C3  A1AMS 23 
A1AMS C1  C19 C 0 1 N N N N N N 11.819 -10.071 18.400 -2.087 -2.430 1.665  C1  A1AMS 24 
A1AMS C2  C20 C 0 1 N N N N N N 13.251 -9.828  17.928 -3.560 -2.841 1.709  C2  A1AMS 25 
A1AMS C   C21 C 0 1 N N N N N N 11.777 -10.163 19.940 -1.212 -3.679 1.552  C   A1AMS 26 
A1AMS N   N3  N 0 1 N N N N N N 9.502  -9.240  18.346 -0.436 -1.133 0.410  N   A1AMS 27 
A1AMS C16 C22 C 0 1 Y N N N N N 7.217  -8.635  18.884 1.853  -1.601 -0.239 C16 A1AMS 28 
A1AMS N2  N4  N 0 1 Y N N N N N 6.823  -6.380  19.722 2.296  -3.617 -1.374 N2  A1AMS 29 
A1AMS C14 C23 C 0 1 Y N N N N N 2.838  -9.986  20.077 5.727  0.795  -0.891 C14 A1AMS 30 
A1AMS N5  N5  N 0 1 Y N N N N N 1.755  -10.856 20.152 6.783  1.631  -0.648 N5  A1AMS 31 
A1AMS N4  N6  N 0 1 Y N N N N N -0.203 -11.805 20.606 8.473  2.996  -0.748 N4  A1AMS 32 
A1AMS C12 C24 C 0 1 Y N N N N N 0.526  -12.638 19.786 8.265  2.754  0.547  C12 A1AMS 33 
A1AMS C11 C25 C 0 1 Y N N N N N 1.756  -12.082 19.482 7.191  1.892  0.644  C11 A1AMS 34 
A1AMS C9  C26 C 0 1 Y N N N N N 3.972  -11.577 18.675 5.476  0.475  1.517  C9  A1AMS 35 
A1AMS H1  H1  H 0 1 N N N N N N 4.381  -7.628  20.025 4.819  -2.300 -1.129 H1  A1AMS 36 
A1AMS H10 H2  H 0 1 N N N N N N 8.484  -5.177  19.650 0.676  -4.845 -1.731 H10 A1AMS 37 
A1AMS H12 H3  H 0 1 N N N N N N 2.929  -13.334 18.152 6.855  1.506  2.749  H12 A1AMS 38 
A1AMS H14 H4  H 0 1 N N N N N N 0.284  -9.909  21.421 7.549  2.345  -2.548 H14 A1AMS 39 
A1AMS H16 H5  H 0 1 N N N N N N 6.673  -10.753 18.338 2.257  0.410  0.743  H16 A1AMS 40 
A1AMS H19 H6  H 0 1 N N N N N N 9.986  -10.637 15.894 -4.198 -1.028 -0.775 H19 A1AMS 41 
A1AMS H23 H7  H 0 1 N N N N N N 10.355 -8.765  10.178 -5.505 3.631  -1.091 H23 A1AMS 42 
A1AMS H22 H8  H 0 1 N N N N N N 9.150  -8.594  11.499 -6.599 4.460  0.042  H22 A1AMS 43 
A1AMS H20 H9  H 0 1 N N N N N N 11.333 -10.735 11.460 -7.500 2.132  0.669  H20 A1AMS 44 
A1AMS H21 H10 H 0 1 N N N N N N 9.676  -10.992 10.819 -7.885 2.677  -0.987 H21 A1AMS 45 
A1AMS H24 H11 H 0 1 N N N N N N 12.201 -8.459  11.772 -5.705 3.113  1.894  H24 A1AMS 46 
A1AMS H25 H12 H 0 1 N N N N N N 11.056 -7.079  11.881 -4.435 4.052  1.099  H25 A1AMS 47 
A1AMS H18 H13 H 0 1 N N N N N N 11.984 -6.522  14.085 -2.816 2.688  2.117  H18 A1AMS 48 
A1AMS H17 H14 H 0 1 N N N N N N 11.911 -6.882  16.501 -1.397 0.699  1.929  H17 A1AMS 49 
A1AMS H   H15 H 0 1 N N N N N N 11.186 -8.031  18.336 -2.101 -2.067 -0.459 H   A1AMS 50 
A1AMS H5  H16 H 0 1 N N N N N N 11.484 -11.037 17.994 -1.833 -1.889 2.577  H5  A1AMS 51 
A1AMS H7  H17 H 0 1 N N N N N N 13.270 -9.764  16.830 -3.814 -3.382 0.798  H7  A1AMS 52 
A1AMS H6  H18 H 0 1 N N N N N N 13.623 -8.886  18.356 -3.731 -3.484 2.573  H6  A1AMS 53 
A1AMS H8  H19 H 0 1 N N N N N N 13.892 -10.659 18.258 -4.184 -1.951 1.790  H8  A1AMS 54 
A1AMS H3  H20 H 0 1 N N N N N N 10.742 -10.338 20.269 -0.162 -3.386 1.520  H3  A1AMS 55 
A1AMS H4  H21 H 0 1 N N N N N N 12.414 -10.995 20.275 -1.383 -4.322 2.415  H4  A1AMS 56 
A1AMS H2  H22 H 0 1 N N N N N N 12.145 -9.222  20.374 -1.466 -4.220 0.640  H2  A1AMS 57 
A1AMS H9  H23 H 0 1 N N N N N N 9.061  -9.743  17.603 -0.156 -0.291 0.802  H9  A1AMS 58 
A1AMS H15 H24 H 0 1 N N N N N N 2.791  -9.029  20.574 5.421  0.600  -1.908 H15 A1AMS 59 
A1AMS H13 H25 H 0 1 N N N N N N 0.183  -13.597 19.428 8.830  3.165  1.371  H13 A1AMS 60 
A1AMS H11 H26 H 0 1 N N N N N N 4.845  -11.856 18.104 4.953  0.018  2.345  H11 A1AMS 61 
# 
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 
A1AMS C   C1  SING N N 1  
A1AMS C2  C1  SING N N 2  
A1AMS C1  C3  SING N N 3  
A1AMS N   C3  SING N N 4  
A1AMS C4  N   SING N N 5  
A1AMS C4  N1  DOUB Y N 6  
A1AMS N1  C5  SING Y N 7  
A1AMS C5  N2  DOUB Y N 8  
A1AMS N2  C6  SING Y N 9  
A1AMS C6  N3  SING Y N 10 
A1AMS N3  C7  SING Y N 11 
A1AMS C8  C7  SING N N 12 
A1AMS C8  C9  SING Y N 13 
A1AMS C9  C10 DOUB Y N 14 
A1AMS C10 C11 SING Y N 15 
A1AMS C11 C12 DOUB Y N 16 
A1AMS C12 N4  SING Y N 17 
A1AMS N4  C13 DOUB Y N 18 
A1AMS C13 N5  SING Y N 19 
A1AMS C11 N5  SING Y N 20 
A1AMS N5  C14 SING Y N 21 
A1AMS C14 C8  DOUB Y N 22 
A1AMS C7  C15 DOUB Y N 23 
A1AMS C15 C16 SING Y N 24 
A1AMS C16 C4  SING Y N 25 
A1AMS C6  C16 DOUB Y N 26 
A1AMS C3  C17 SING N N 27 
A1AMS C17 C18 DOUB Y N 28 
A1AMS C18 C19 SING Y N 29 
A1AMS C19 C20 DOUB Y N 30 
A1AMS C20 C21 SING Y N 31 
A1AMS C22 C21 DOUB Y N 32 
A1AMS C17 C22 SING Y N 33 
A1AMS C21 S   SING N N 34 
A1AMS O   S   DOUB N N 35 
A1AMS S   O1  DOUB N N 36 
A1AMS C23 S   SING N N 37 
A1AMS C24 C23 SING N N 38 
A1AMS C25 C24 SING N N 39 
A1AMS C20 C25 SING N N 40 
A1AMS N3  H1  SING N N 41 
A1AMS C5  H10 SING N N 42 
A1AMS C10 H12 SING N N 43 
A1AMS C13 H14 SING N N 44 
A1AMS C15 H16 SING N N 45 
A1AMS C22 H19 SING N N 46 
A1AMS C24 H23 SING N N 47 
A1AMS C24 H22 SING N N 48 
A1AMS C23 H20 SING N N 49 
A1AMS C23 H21 SING N N 50 
A1AMS C25 H24 SING N N 51 
A1AMS C25 H25 SING N N 52 
A1AMS C19 H18 SING N N 53 
A1AMS C18 H17 SING N N 54 
A1AMS C3  H   SING N N 55 
A1AMS C1  H5  SING N N 56 
A1AMS C2  H7  SING N N 57 
A1AMS C2  H6  SING N N 58 
A1AMS C2  H8  SING N N 59 
A1AMS C   H3  SING N N 60 
A1AMS C   H4  SING N N 61 
A1AMS C   H2  SING N N 62 
A1AMS N   H9  SING N N 63 
A1AMS C14 H15 SING N N 64 
A1AMS C12 H13 SING N N 65 
A1AMS C9  H11 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 
A1AMS SMILES           ACDLabs              12.01 "CC(C)C(Nc1ncnc2[NH]c(cc21)c1ccc2cncn2c1)c1ccc2CCCS(=O)(=O)c2c1"                                                                                                                                   
A1AMS InChI            InChI                1.06  "InChI=1S/C26H26N6O2S/c1-16(2)24(18-6-5-17-4-3-9-35(33,34)23(17)10-18)31-26-21-11-22(30-25(21)28-14-29-26)19-7-8-20-12-27-15-32(20)13-19/h5-8,10-16,24H,3-4,9H2,1-2H3,(H2,28,29,30,31)/t24-/m0/s1" 
A1AMS InChIKey         InChI                1.06  SFTQLUJYJDDIEI-DEOSSOPVSA-N                                                                                                                                                                        
A1AMS SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc4cncn4c3)c5ccc6CCC[S](=O)(=O)c6c5"                                                                                                                             
A1AMS SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc4cncn4c3)c5ccc6CCC[S](=O)(=O)c6c5"                                                                                                                              
A1AMS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6cncn6c5"                                                                                                                            
A1AMS SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6cncn6c5"                                                                                                                                 
# 
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 
A1AMS "SYSTEMATIC NAME" ACDLabs              12.01 "7-[(1R)-1-({(6M)-6-[(4R)-imidazo[1,5-a]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione" 
A1AMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-6-imidazo[1,5-a]pyridin-6-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AMS "Create component" 2024-04-15 RCSB 
A1AMS "Initial release"  2024-05-15 RCSB 
# 
