data_A1ANZ
# 
_chem_comp.id                                    A1ANZ 
_chem_comp.name                                  "7-[(1R)-1-{[(6M)-6-{2-[2-(dimethylamino)ethoxy]pyridin-4-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                               "C28 H34 N6 O3 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                        534.673 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANZ 
_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        7H15 
_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 
A1ANZ N1  N1  N 0 1 Y N N N N N 8.735  -8.379  15.627 -0.969 -3.063 -0.678 N1  A1ANZ 1  
A1ANZ N3  N2  N 0 1 Y N N N N N 4.879  -9.628  15.279 2.899  -1.858 -0.459 N3  A1ANZ 2  
A1ANZ C4  C1  C 0 1 Y N N N N N 8.342  -9.133  14.568 -0.637 -1.919 -0.086 C4  A1ANZ 3  
A1ANZ C5  C2  C 0 1 Y N N N N N 7.817  -8.090  16.567 -0.048 -3.844 -1.215 C5  A1ANZ 4  
A1ANZ C6  C3  C 0 1 Y N N N N N 6.147  -9.147  15.536 1.666  -2.424 -0.629 C6  A1ANZ 5  
A1ANZ C7  C4  C 0 1 Y N N N N N 4.905  -10.317 14.069 2.778  -0.661 0.214  C7  A1ANZ 6  
A1ANZ C8  C5  C 0 1 Y N N N N N 3.712  -10.988 13.526 3.899  0.232  0.576  C8  A1ANZ 7  
A1ANZ C10 C6  C 0 1 Y N N N N N 2.631  -12.137 11.744 4.742  2.234  1.587  C10 A1ANZ 8  
A1ANZ C13 C7  C 0 1 N N N N N N -0.767 -14.171 15.395 9.897  0.893  0.227  C13 A1ANZ 9  
A1ANZ C15 C8  C 0 1 N N N N N N -2.997 -13.297 15.683 9.886  2.218  -1.799 C15 A1ANZ 10 
A1ANZ C17 C9  C 0 1 Y N N N N N 6.175  -10.256 13.548 1.470  -0.430 0.493  C17 A1ANZ 11 
A1ANZ C20 C10 C 0 1 Y N N N N N 11.151 -6.582  12.908 -3.548 0.759  1.370  C20 A1ANZ 12 
A1ANZ C21 C11 C 0 1 Y N N N N N 11.148 -5.527  12.005 -4.352 1.875  1.451  C21 A1ANZ 13 
A1ANZ C22 C12 C 0 1 Y N N N N N 10.653 -5.666  10.706 -5.508 1.983  0.680  C22 A1ANZ 14 
A1ANZ C24 C13 C 0 1 Y N N N N N 10.158 -7.992  11.256 -5.023 -0.167 -0.259 C24 A1ANZ 15 
A1ANZ C26 C14 C 0 1 N N N N N N 9.700  -4.520  8.668  -7.197 3.579  -0.317 C26 A1ANZ 16 
A1ANZ O2  O1  O 0 1 N N N N N N 7.951  -7.211  8.997  -7.925 -0.185 -1.003 O2  A1ANZ 17 
A1ANZ S   S1  S 0 1 N N N N N N 9.379  -7.200  8.806  -7.242 1.038  -1.237 S   A1ANZ 18 
A1ANZ O1  O2  O 0 1 N N N N N N 9.971  -8.394  8.223  -6.715 1.351  -2.519 O1  A1ANZ 19 
A1ANZ C25 C15 C 0 1 N N N N N N 9.839  -5.801  7.850  -8.194 2.440  -0.577 C25 A1ANZ 20 
A1ANZ C27 C16 C 0 1 N N N N N N 10.746 -4.494  9.752  -6.333 3.220  0.879  C27 A1ANZ 21 
A1ANZ C23 C17 C 0 1 Y N N N N N 10.132 -6.923  10.364 -5.828 0.961  -0.184 C23 A1ANZ 22 
A1ANZ C19 C18 C 0 1 Y N N N N N 10.652 -7.833  12.550 -3.882 -0.270 0.509  C19 A1ANZ 23 
A1ANZ C3  C19 C 0 1 N N S N N N 10.611 -8.990  13.536 -3.014 -1.499 0.421  C3  A1ANZ 24 
A1ANZ C1  C20 C 0 1 N N N N N N 11.608 -10.117 13.176 -3.329 -2.431 1.592  C1  A1ANZ 25 
A1ANZ C2  C21 C 0 1 N N N N N N 11.595 -11.226 14.246 -4.802 -2.842 1.535  C2  A1ANZ 26 
A1ANZ C   C22 C 0 1 N N N N N N 13.029 -9.579  12.997 -2.448 -3.679 1.502  C   A1ANZ 27 
A1ANZ N   N3  N 0 1 N N N N N N 9.265  -9.538  13.641 -1.604 -1.106 0.475  N   A1ANZ 28 
A1ANZ C18 C23 C 0 1 Y N N N N N 6.976  -9.506  14.466 0.721  -1.560 -0.043 C18 A1ANZ 29 
A1ANZ N2  N4  N 0 1 Y N N N N N 6.529  -8.433  16.613 1.233  -3.548 -1.198 N2  A1ANZ 30 
A1ANZ C16 C24 C 0 1 Y N N N N N 2.573  -11.208 14.300 5.216  -0.094 0.238  C16 A1ANZ 31 
A1ANZ C11 C25 C 0 1 Y N N N N N 1.525  -11.928 13.714 6.235  0.772  0.597  C11 A1ANZ 32 
A1ANZ N4  N5  N 0 1 Y N N N N N 1.528  -12.370 12.463 5.972  1.893  1.250  N4  A1ANZ 33 
A1ANZ C9  C26 C 0 1 Y N N N N N 3.728  -11.452 12.215 3.670  1.432  1.263  C9  A1ANZ 34 
A1ANZ O   O3  O 0 1 N N N N N N 0.479  -12.244 14.527 7.518  0.469  0.276  O   A1ANZ 35 
A1ANZ C12 C27 C 0 1 N N N N N N -0.337 -13.386 14.169 8.525  1.402  0.673  C12 A1ANZ 36 
A1ANZ N5  N6  N 0 1 N N N N N N -1.693 -13.504 16.309 9.954  0.861  -1.240 N5  A1ANZ 37 
A1ANZ C14 C28 C 0 1 N N N N N N -1.855 -14.309 17.524 11.158 0.160  -1.705 C14 A1ANZ 38 
A1ANZ H1  H1  H 0 1 N N N N N N 4.077  -9.503  15.863 3.736  -2.242 -0.767 H1  A1ANZ 39 
A1ANZ H10 H2  H 0 1 N N N N N N 8.172  -7.499  17.399 -0.361 -4.764 -1.686 H10 A1ANZ 40 
A1ANZ H12 H3  H 0 1 N N N N N N 2.663  -12.509 10.731 4.573  3.159  2.120  H12 A1ANZ 41 
A1ANZ H16 H4  H 0 1 N N N N N N -1.250 -15.096 15.046 10.672 1.558  0.607  H16 A1ANZ 42 
A1ANZ H15 H5  H 0 1 N N N N N N 0.140  -14.423 15.964 10.056 -0.112 0.619  H15 A1ANZ 43 
A1ANZ H20 H6  H 0 1 N N N N N N -3.670 -12.795 16.394 10.726 2.806  -1.430 H20 A1ANZ 44 
A1ANZ H21 H7  H 0 1 N N N N N N -2.878 -12.671 14.786 9.930  2.165  -2.887 H21 A1ANZ 45 
A1ANZ H22 H8  H 0 1 N N N N N N -3.425 -14.269 15.398 8.951  2.689  -1.496 H22 A1ANZ 46 
A1ANZ H24 H9  H 0 1 N N N N N N 6.507  -10.693 12.618 1.063  0.426  1.011  H24 A1ANZ 47 
A1ANZ H25 H10 H 0 1 N N N N N N 11.546 -6.431  13.902 -2.655 0.690  1.974  H25 A1ANZ 48 
A1ANZ H26 H11 H 0 1 N N N N N N 11.540 -4.570  12.316 -4.082 2.677  2.122  H26 A1ANZ 49 
A1ANZ H27 H12 H 0 1 N N N N N N 9.790  -8.957  10.941 -5.291 -0.971 -0.930 H27 A1ANZ 50 
A1ANZ H31 H13 H 0 1 N N N N N N 9.834  -3.649  8.009  -6.565 3.718  -1.195 H31 A1ANZ 51 
A1ANZ H30 H14 H 0 1 N N N N N N 8.700  -4.484  9.124  -7.742 4.500  -0.111 H30 A1ANZ 52 
A1ANZ H28 H15 H 0 1 N N N N N N 10.885 -5.912  7.528  -8.681 2.152  0.354  H28 A1ANZ 53 
A1ANZ H29 H16 H 0 1 N N N N N N 9.187  -5.738  6.966  -8.940 2.758  -1.305 H29 A1ANZ 54 
A1ANZ H32 H17 H 0 1 N N N N N N 11.739 -4.508  9.279  -6.980 3.072  1.743  H32 A1ANZ 55 
A1ANZ H33 H18 H 0 1 N N N N N N 10.627 -3.565  10.329 -5.664 4.055  1.088  H33 A1ANZ 56 
A1ANZ H   H19 H 0 1 N N N N N N 10.903 -8.598  14.521 -3.211 -2.016 -0.519 H   A1ANZ 57 
A1ANZ H5  H20 H 0 1 N N N N N N 11.287 -10.561 12.222 -3.132 -1.914 2.531  H5  A1ANZ 58 
A1ANZ H8  H21 H 0 1 N N N N N N 10.570 -11.607 14.368 -4.999 -3.359 0.596  H8  A1ANZ 59 
A1ANZ H7  H22 H 0 1 N N N N N N 12.256 -12.047 13.931 -5.026 -3.506 2.370  H7  A1ANZ 60 
A1ANZ H6  H23 H 0 1 N N N N N N 11.950 -10.816 15.203 -5.430 -1.953 1.599  H6  A1ANZ 61 
A1ANZ H3  H24 H 0 1 N N N N N N 13.029 -8.789  12.232 -1.399 -3.386 1.542  H3  A1ANZ 62 
A1ANZ H2  H25 H 0 1 N N N N N N 13.387 -9.165  13.951 -2.672 -4.343 2.336  H2  A1ANZ 63 
A1ANZ H4  H26 H 0 1 N N N N N N 13.693 -10.396 12.679 -2.645 -4.196 0.563  H4  A1ANZ 64 
A1ANZ H9  H27 H 0 1 N N N N N N 8.839  -9.383  12.749 -1.348 -0.274 0.904  H9  A1ANZ 65 
A1ANZ H23 H28 H 0 1 N N N N N N 2.502  -10.837 15.312 5.435  -1.008 -0.295 H23 A1ANZ 66 
A1ANZ H11 H29 H 0 1 N N N N N N 4.584  -11.278 11.579 2.667  1.722  1.539  H11 A1ANZ 67 
A1ANZ H14 H30 H 0 1 N N N N N N -1.234 -13.032 13.639 8.512  1.510  1.758  H14 A1ANZ 68 
A1ANZ H13 H31 H 0 1 N N N N N N 0.243  -14.046 13.508 8.328  2.369  0.209  H13 A1ANZ 69 
A1ANZ H19 H33 H 0 1 N N N N N N -2.552 -13.804 18.209 12.044 0.673  -1.332 H19 A1ANZ 70 
A1ANZ H17 H34 H 0 1 N N N N N N -2.255 -15.298 17.258 11.148 -0.865 -1.334 H17 A1ANZ 71 
A1ANZ H18 H35 H 0 1 N N N N N N -0.879 -14.429 18.017 11.176 0.151  -2.795 H18 A1ANZ 72 
# 
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 
A1ANZ C   C1  SING N N 1  
A1ANZ C2  C1  SING N N 2  
A1ANZ C1  C3  SING N N 3  
A1ANZ N   C3  SING N N 4  
A1ANZ C4  N   SING N N 5  
A1ANZ C4  N1  DOUB Y N 6  
A1ANZ N1  C5  SING Y N 7  
A1ANZ C5  N2  DOUB Y N 8  
A1ANZ N2  C6  SING Y N 9  
A1ANZ C6  N3  SING Y N 10 
A1ANZ N3  C7  SING Y N 11 
A1ANZ C8  C7  SING N N 12 
A1ANZ C8  C9  DOUB Y N 13 
A1ANZ C9  C10 SING Y N 14 
A1ANZ C10 N4  DOUB Y N 15 
A1ANZ N4  C11 SING Y N 16 
A1ANZ O   C11 SING N N 17 
A1ANZ C12 O   SING N N 18 
A1ANZ C13 C12 SING N N 19 
A1ANZ N5  C13 SING N N 20 
A1ANZ C14 N5  SING N N 21 
A1ANZ C15 N5  SING N N 22 
A1ANZ C11 C16 DOUB Y N 23 
A1ANZ C16 C8  SING Y N 24 
A1ANZ C7  C17 DOUB Y N 25 
A1ANZ C17 C18 SING Y N 26 
A1ANZ C18 C4  SING Y N 27 
A1ANZ C6  C18 DOUB Y N 28 
A1ANZ C3  C19 SING N N 29 
A1ANZ C19 C20 DOUB Y N 30 
A1ANZ C20 C21 SING Y N 31 
A1ANZ C21 C22 DOUB Y N 32 
A1ANZ C22 C23 SING Y N 33 
A1ANZ C24 C23 DOUB Y N 34 
A1ANZ C19 C24 SING Y N 35 
A1ANZ C23 S   SING N N 36 
A1ANZ O1  S   DOUB N N 37 
A1ANZ S   O2  DOUB N N 38 
A1ANZ C25 S   SING N N 39 
A1ANZ C26 C25 SING N N 40 
A1ANZ C27 C26 SING N N 41 
A1ANZ C22 C27 SING N N 42 
A1ANZ N3  H1  SING N N 43 
A1ANZ C5  H10 SING N N 44 
A1ANZ C10 H12 SING N N 45 
A1ANZ C13 H16 SING N N 46 
A1ANZ C13 H15 SING N N 47 
A1ANZ C15 H20 SING N N 48 
A1ANZ C15 H21 SING N N 49 
A1ANZ C15 H22 SING N N 50 
A1ANZ C17 H24 SING N N 51 
A1ANZ C20 H25 SING N N 52 
A1ANZ C21 H26 SING N N 53 
A1ANZ C24 H27 SING N N 54 
A1ANZ C26 H31 SING N N 55 
A1ANZ C26 H30 SING N N 56 
A1ANZ C25 H28 SING N N 57 
A1ANZ C25 H29 SING N N 58 
A1ANZ C27 H32 SING N N 59 
A1ANZ C27 H33 SING N N 60 
A1ANZ C3  H   SING N N 61 
A1ANZ C1  H5  SING N N 62 
A1ANZ C2  H8  SING N N 63 
A1ANZ C2  H7  SING N N 64 
A1ANZ C2  H6  SING N N 65 
A1ANZ C   H3  SING N N 66 
A1ANZ C   H2  SING N N 67 
A1ANZ C   H4  SING N N 68 
A1ANZ N   H9  SING N N 69 
A1ANZ C16 H23 SING N N 70 
A1ANZ C9  H11 SING N N 71 
A1ANZ C12 H14 SING N N 72 
A1ANZ C12 H13 SING N N 73 
A1ANZ C14 H19 SING N N 74 
A1ANZ C14 H17 SING N N 75 
A1ANZ C14 H18 SING N N 76 
# 
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 
A1ANZ SMILES           ACDLabs              12.01 "CN(C)CCOc1nccc(c1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                                         
A1ANZ InChI            InChI                1.06  "InChI=1S/C28H34N6O3S/c1-18(2)26(21-8-7-19-6-5-13-38(35,36)24(19)14-21)33-28-22-16-23(32-27(22)30-17-31-28)20-9-10-29-25(15-20)37-12-11-34(3)4/h7-10,14-18,26H,5-6,11-13H2,1-4H3,(H2,30,31,32,33)/t26-/m1/s1" 
A1ANZ InChIKey         InChI                1.06  VPBOWMQFQZZIDC-AREMUKBSSA-N                                                                                                                                                                                   
A1ANZ SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccnc(OCCN(C)C)c3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                   
A1ANZ SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccnc(OCCN(C)C)c3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                    
A1ANZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccnc(c5)OCCN(C)C"                                                                                                                                  
A1ANZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccnc(c5)OCCN(C)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 
A1ANZ "SYSTEMATIC NAME" ACDLabs              12.01 "7-[(1R)-1-{[(6M)-6-{2-[2-(dimethylamino)ethoxy]pyridin-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione"        
A1ANZ "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-[2-[2-(dimethylamino)ethoxy]pyridin-4-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 
A1ANZ "Create component" 2024-04-18 RCSB 
A1ANZ "Initial release"  2024-05-15 RCSB 
# 
