data_A1AN2
# 
_chem_comp.id                                    A1AN2 
_chem_comp.name                                  "7-[(1R)-1-{[6-(2-aminopyrimidin-5-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                               "C23 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                     2024-04-18 
_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                        463.555 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AN2 
_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        7H17 
_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 
A1AN2 N1  N1  N 0 1 Y N N N N N 8.822  -8.460  15.616 0.726  -3.000 -0.536 N1  A1AN2 1  
A1AN2 N3  N2  N 0 1 Y N N N N N 4.962  -9.643  15.187 4.500  -1.538 -0.837 N3  A1AN2 2  
A1AN2 C4  C1  C 0 1 Y N N N N N 8.431  -9.190  14.540 1.023  -1.773 -0.121 C4  A1AN2 3  
A1AN2 C5  C2  C 0 1 Y N N N N N 7.889  -8.144  16.529 1.651  -3.784 -1.061 C5  A1AN2 4  
A1AN2 C6  C3  C 0 1 Y N N N N N 6.230  -9.184  15.460 3.301  -2.197 -0.818 C6  A1AN2 5  
A1AN2 C7  C4  C 0 1 Y N N N N N 4.989  -10.326 13.975 4.350  -0.275 -0.305 C7  A1AN2 6  
A1AN2 C8  C5  C 0 1 Y N N N N N 3.793  -10.969 13.412 5.430  0.725  -0.162 C8  A1AN2 7  
A1AN2 C10 C6  C 0 1 Y N N N N N 1.613  -12.180 12.344 7.388  2.538  0.097  C10 A1AN2 8  
A1AN2 C13 C7  C 0 1 Y N N N N N 7.070  -9.560  14.409 2.349  -1.327 -0.253 C13 A1AN2 9  
A1AN2 C15 C8  C 0 1 Y N N N N N 11.186 -6.653  12.881 -1.938 0.884  1.273  C15 A1AN2 10 
A1AN2 C17 C9  C 0 1 Y N N N N N 10.652 -5.726  10.683 -4.032 1.891  0.623  C17 A1AN2 11 
A1AN2 C20 C10 C 0 1 N N N N N N 9.779  -5.897  7.804  -6.852 2.007  -0.383 C20 A1AN2 12 
A1AN2 C21 C11 C 0 1 N N N N N N 9.644  -4.626  8.634  -5.922 3.229  -0.394 C21 A1AN2 13 
A1AN2 C22 C12 C 0 1 N N N N N N 10.688 -4.555  9.724  -4.916 3.098  0.735  C22 A1AN2 14 
A1AN2 O1  O1  O 0 1 N N N N N N 7.954  -7.311  9.060  -6.431 -0.631 -0.482 O1  A1AN2 15 
A1AN2 S   S1  S 0 1 N N N N N N 9.368  -7.288  8.793  -5.872 0.587  -0.955 S   A1AN2 16 
A1AN2 O   O2  O 0 1 N N N N N N 9.947  -8.471  8.194  -5.508 0.748  -2.319 O   A1AN2 17 
A1AN2 C16 C13 C 0 1 Y N N N N N 11.151 -5.594  11.978 -2.810 1.951  1.292  C16 A1AN2 18 
A1AN2 C18 C14 C 0 1 Y N N N N N 10.162 -7.001  10.334 -4.353 0.747  -0.070 C18 A1AN2 19 
A1AN2 C19 C15 C 0 1 Y N N N N N 10.193 -8.066  11.238 -3.473 -0.326 -0.094 C19 A1AN2 20 
A1AN2 C14 C16 C 0 1 Y N N N N N 10.691 -7.907  12.529 -2.270 -0.264 0.579  C14 A1AN2 21 
A1AN2 C3  C17 C 0 1 N N S N N N 10.689 -9.067  13.510 -1.325 -1.438 0.556  C3  A1AN2 22 
A1AN2 C1  C18 C 0 1 N N N N N N 11.702 -10.168 13.147 -1.467 -2.232 1.857  C1  A1AN2 23 
A1AN2 C2  C19 C 0 1 N N N N N N 11.706 -11.281 14.209 -2.905 -2.737 1.991  C2  A1AN2 24 
A1AN2 C   C20 C 0 1 N N N N N N 13.107 -9.594  12.984 -0.508 -3.424 1.834  C   A1AN2 25 
A1AN2 N   N3  N 0 1 N N N N N N 9.364  -9.638  13.658 0.052  -0.955 0.428  N   A1AN2 26 
A1AN2 N2  N4  N 0 1 Y N N N N N 6.607  -8.493  16.562 2.904  -3.409 -1.204 N2  A1AN2 27 
A1AN2 C12 C21 C 0 1 Y N N N N N 6.271  -10.302 13.479 3.058  -0.093 0.068  C12 A1AN2 28 
A1AN2 C11 C22 C 0 1 Y N N N N N 3.748  -11.377 12.082 5.174  1.982  0.397  C11 A1AN2 29 
A1AN2 N6  N5  N 0 1 Y N N N N N 2.689  -11.995 11.526 6.166  2.847  0.507  N6  A1AN2 30 
A1AN2 N5  N6  N 0 1 N N N N N N 0.516  -12.735 11.811 8.398  3.474  0.231  N5  A1AN2 31 
A1AN2 N4  N7  N 0 1 Y N N N N N 1.553  -11.809 13.652 7.671  1.357  -0.433 N4  A1AN2 32 
A1AN2 C9  C23 C 0 1 Y N N N N N 2.640  -11.187 14.148 6.734  0.437  -0.577 C9  A1AN2 33 
A1AN2 H1  H1  H 0 1 N N N N N N 4.156  -9.508  15.763 5.332  -1.905 -1.175 H1  A1AN2 34 
A1AN2 H10 H2  H 0 1 N N N N N N 8.226  -7.523  17.346 1.367  -4.774 -1.386 H10 A1AN2 35 
A1AN2 H16 H3  H 0 1 N N N N N N 11.602 -6.501  13.866 -0.995 0.947  1.796  H16 A1AN2 36 
A1AN2 H19 H4  H 0 1 N N N N N N 10.815 -5.994  7.448  -7.214 1.825  0.629  H19 A1AN2 37 
A1AN2 H20 H5  H 0 1 N N N N N N 9.098  -5.846  6.942  -7.695 2.173  -1.054 H20 A1AN2 38 
A1AN2 H22 H6  H 0 1 N N N N N N 9.760  -3.755  7.973  -5.396 3.278  -1.348 H22 A1AN2 39 
A1AN2 H21 H7  H 0 1 N N N N N N 8.646  -4.606  9.095  -6.510 4.137  -0.256 H21 A1AN2 40 
A1AN2 H23 H8  H 0 1 N N N N N N 11.681 -4.524  9.252  -5.457 3.046  1.679  H23 A1AN2 41 
A1AN2 H24 H9  H 0 1 N N N N N N 10.527 -3.631  10.299 -4.287 3.989  0.746  H24 A1AN2 42 
A1AN2 H17 H10 H 0 1 N N N N N N 11.526 -4.631  12.293 -2.542 2.847  1.832  H17 A1AN2 43 
A1AN2 H18 H11 H 0 1 N N N N N N 9.823  -9.033  10.929 -3.738 -1.223 -0.634 H18 A1AN2 44 
A1AN2 H   H12 H 0 1 N N N N N N 10.994 -8.664  14.487 -1.565 -2.082 -0.290 H   A1AN2 45 
A1AN2 H5  H13 H 0 1 N N N N N N 11.397 -10.611 12.188 -1.227 -1.589 2.703  H5  A1AN2 46 
A1AN2 H7  H14 H 0 1 N N N N N N 10.690 -11.688 14.319 -3.145 -3.380 1.145  H7  A1AN2 47 
A1AN2 H8  H15 H 0 1 N N N N N N 12.390 -12.084 13.896 -3.007 -3.303 2.917  H8  A1AN2 48 
A1AN2 H6  H16 H 0 1 N N N N N N 12.041 -10.868 15.172 -3.589 -1.888 2.007  H6  A1AN2 49 
A1AN2 H3  H17 H 0 1 N N N N N N 13.093 -8.800  12.223 0.516  -3.064 1.738  H3  A1AN2 50 
A1AN2 H2  H18 H 0 1 N N N N N N 13.446 -9.176  13.944 -0.610 -3.990 2.760  H2  A1AN2 51 
A1AN2 H4  H19 H 0 1 N N N N N N 13.795 -10.392 12.668 -0.748 -4.067 0.987  H4  A1AN2 52 
A1AN2 H9  H20 H 0 1 N N N N N N 8.938  -9.568  12.756 0.282  -0.061 0.727  H9  A1AN2 53 
A1AN2 H15 H21 H 0 1 N N N N N N 6.612  -10.757 12.561 2.636  0.794  0.516  H15 A1AN2 54 
A1AN2 H14 H22 H 0 1 N N N N N N 4.611  -11.187 11.461 4.181  2.240  0.733  H14 A1AN2 55 
A1AN2 H13 H23 H 0 1 N N N N N N -0.203 -12.786 12.504 8.207  4.342  0.621  H13 A1AN2 56 
A1AN2 H12 H24 H 0 1 N N N N N N 0.200  -12.177 11.043 9.297  3.263  -0.065 H12 A1AN2 57 
A1AN2 H11 H25 H 0 1 N N N N N N 2.611  -10.841 15.171 6.973  -0.524 -1.010 H11 A1AN2 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 
A1AN2 C   C1  SING N N 1  
A1AN2 C2  C1  SING N N 2  
A1AN2 C1  C3  SING N N 3  
A1AN2 N   C3  SING N N 4  
A1AN2 C4  N   SING N N 5  
A1AN2 C4  N1  DOUB Y N 6  
A1AN2 N1  C5  SING Y N 7  
A1AN2 C5  N2  DOUB Y N 8  
A1AN2 N2  C6  SING Y N 9  
A1AN2 C6  N3  SING Y N 10 
A1AN2 N3  C7  SING Y N 11 
A1AN2 C8  C7  SING N N 12 
A1AN2 C8  C9  DOUB Y N 13 
A1AN2 C9  N4  SING Y N 14 
A1AN2 N4  C10 DOUB Y N 15 
A1AN2 N5  C10 SING N N 16 
A1AN2 C10 N6  SING Y N 17 
A1AN2 N6  C11 DOUB Y N 18 
A1AN2 C11 C8  SING Y N 19 
A1AN2 C7  C12 DOUB Y N 20 
A1AN2 C12 C13 SING Y N 21 
A1AN2 C13 C4  SING Y N 22 
A1AN2 C6  C13 DOUB Y N 23 
A1AN2 C3  C14 SING N N 24 
A1AN2 C14 C15 DOUB Y N 25 
A1AN2 C15 C16 SING Y N 26 
A1AN2 C16 C17 DOUB Y N 27 
A1AN2 C17 C18 SING Y N 28 
A1AN2 C19 C18 DOUB Y N 29 
A1AN2 C14 C19 SING Y N 30 
A1AN2 C18 S   SING N N 31 
A1AN2 O   S   DOUB N N 32 
A1AN2 S   O1  DOUB N N 33 
A1AN2 C20 S   SING N N 34 
A1AN2 C21 C20 SING N N 35 
A1AN2 C22 C21 SING N N 36 
A1AN2 C17 C22 SING N N 37 
A1AN2 N3  H1  SING N N 38 
A1AN2 C5  H10 SING N N 39 
A1AN2 C15 H16 SING N N 40 
A1AN2 C20 H19 SING N N 41 
A1AN2 C20 H20 SING N N 42 
A1AN2 C21 H22 SING N N 43 
A1AN2 C21 H21 SING N N 44 
A1AN2 C22 H23 SING N N 45 
A1AN2 C22 H24 SING N N 46 
A1AN2 C16 H17 SING N N 47 
A1AN2 C19 H18 SING N N 48 
A1AN2 C3  H   SING N N 49 
A1AN2 C1  H5  SING N N 50 
A1AN2 C2  H7  SING N N 51 
A1AN2 C2  H8  SING N N 52 
A1AN2 C2  H6  SING N N 53 
A1AN2 C   H3  SING N N 54 
A1AN2 C   H2  SING N N 55 
A1AN2 C   H4  SING N N 56 
A1AN2 N   H9  SING N N 57 
A1AN2 C12 H15 SING N N 58 
A1AN2 C11 H14 SING N N 59 
A1AN2 N5  H13 SING N N 60 
A1AN2 N5  H12 SING N N 61 
A1AN2 C9  H11 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 
A1AN2 SMILES           ACDLabs              12.01 "Nc1ncc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                                        
A1AN2 InChI            InChI                1.06  "InChI=1S/C23H25N7O2S/c1-13(2)20(15-6-5-14-4-3-7-33(31,32)19(14)8-15)30-22-17-9-18(29-21(17)27-12-28-22)16-10-25-23(24)26-11-16/h5-6,8-13,20H,3-4,7H2,1-2H3,(H2,24,25,26)(H2,27,28,29,30)/t20-/m1/s1" 
A1AN2 InChIKey         InChI                1.06  JKDWQUINMIAHPJ-HXUWFJFHSA-N                                                                                                                                                                           
A1AN2 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnc(N)nc3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                  
A1AN2 SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnc(N)nc3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                   
A1AN2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(nc5)N"                                                                                                                                 
A1AN2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(nc5)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 
A1AN2 "SYSTEMATIC NAME" ACDLabs              12.01 "7-[(1R)-1-{[6-(2-aminopyrimidin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione"              
A1AN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(2-azanylpyrimidin-5-yl)-~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-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 
A1AN2 "Create component" 2024-04-18 RCSB 
A1AN2 "Initial release"  2024-05-15 RCSB 
# 
