data_A1ANK
# 
_chem_comp.id                                    A1ANK 
_chem_comp.name                                  "7-[(1S)-2-methyl-1-({(6M)-6-[(4R)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 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                     2024-04-15 
_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                        487.577 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANK 
_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        7H0U 
_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 
A1ANK N1  N1  N 0 1 Y N N N N N 5.431  -14.644 15.410 0.099  -3.132 -0.718 N1  A1ANK 1  
A1ANK N3  N2  N 0 1 Y N N N N N 9.296  -15.900 15.495 3.974  -1.931 -0.798 N3  A1ANK 2  
A1ANK C4  C1  C 0 1 Y N N N N N 5.908  -15.357 16.451 0.470  -1.971 -0.186 C4  A1ANK 3  
A1ANK C5  C2  C 0 1 Y N N N N N 6.278  -14.358 14.410 0.981  -3.932 -1.289 C5  A1ANK 4  
A1ANK C6  C3  C 0 1 Y N N N N N 8.027  -15.388 15.341 2.732  -2.499 -0.866 C6  A1ANK 5  
A1ANK C7  C4  C 0 1 Y N N N N N 9.364  -16.565 16.714 3.900  -0.712 -0.156 C7  A1ANK 6  
A1ANK C8  C5  C 0 1 Y N N N N N 10.579 -17.223 17.225 5.041  0.187  0.102  C8  A1ANK 7  
A1ANK C10 C6  C 0 1 Y N N N N N 11.683 -18.242 19.099 6.497  1.275  1.663  C10 A1ANK 8  
A1ANK C13 C7  C 0 1 Y N N N N N 11.697 -17.363 16.461 5.717  0.779  -0.952 C13 A1ANK 9  
A1ANK C15 C8  C 0 1 Y N N N N N 7.278  -15.732 16.475 1.828  -1.613 -0.246 C15 A1ANK 10 
A1ANK C17 C9  C 0 1 Y N N N N N 3.177  -12.879 18.307 -2.336 0.761  1.373  C17 A1ANK 11 
A1ANK C20 C10 C 0 1 Y N N N N N 4.414  -13.170 20.748 -4.709 0.924  -0.038 C20 A1ANK 12 
A1ANK C21 C11 C 0 1 Y N N N N N 4.313  -14.255 19.886 -3.911 -0.207 -0.133 C21 A1ANK 13 
A1ANK C22 C12 C 0 1 N N N N N N 4.939  -12.078 23.184 -7.095 2.396  -0.313 C22 A1ANK 14 
A1ANK C24 C13 C 0 1 N N N N N N 3.857  -10.736 21.367 -5.129 3.228  0.965  C24 A1ANK 15 
A1ANK O1  O1  O 0 1 N N N N N N 4.803  -14.654 22.816 -5.768 1.221  -2.313 O1  A1ANK 16 
A1ANK S   S1  S 0 1 N N N N N N 5.321  -13.464 22.179 -6.199 0.964  -0.984 S   A1ANK 17 
A1ANK O   O2  O 0 1 N N N N N N 6.725  -13.440 21.841 -6.864 -0.246 -0.647 O   A1ANK 18 
A1ANK C23 C14 C 0 1 N N N N N N 4.993  -10.780 22.389 -6.077 3.539  -0.179 C23 A1ANK 19 
A1ANK C19 C15 C 0 1 Y N N N N N 3.864  -11.918 20.428 -4.333 1.972  0.771  C19 A1ANK 20 
A1ANK C18 C16 C 0 1 Y N N N N N 3.255  -11.810 19.180 -3.130 1.883  1.469  C18 A1ANK 21 
A1ANK C16 C17 C 0 1 Y N N N N N 3.705  -14.118 18.641 -2.727 -0.294 0.570  C16 A1ANK 22 
A1ANK C3  C18 C 0 1 N N S N N N 3.705  -15.264 17.647 -1.868 -1.527 0.464  C3  A1ANK 23 
A1ANK C1  C19 C 0 1 N N N N N N 2.726  -16.387 18.068 -2.105 -2.421 1.683  C1  A1ANK 24 
A1ANK C2  C20 C 0 1 N N N N N N 1.358  -15.829 18.450 -3.578 -2.829 1.738  C2  A1ANK 25 
A1ANK C   C21 C 0 1 N N N N N N 2.581  -17.453 16.981 -1.232 -3.673 1.575  C   A1ANK 26 
A1ANK N   N3  N 0 1 N N N N N N 5.041  -15.800 17.397 -0.457 -1.137 0.412  N   A1ANK 27 
A1ANK N2  N4  N 0 1 Y N N N N N 7.568  -14.692 14.278 2.261  -3.639 -1.369 N2  A1ANK 28 
A1ANK C14 C22 C 0 1 Y N N N N N 8.153  -16.462 17.353 2.612  -0.469 0.202  C14 A1ANK 29 
A1ANK C12 C23 C 0 1 Y N N N N N 12.861 -17.947 17.018 6.799  1.630  -0.674 C12 A1ANK 30 
A1ANK N6  N5  N 0 1 Y N N N N N 14.083 -18.118 16.544 7.626  2.328  -1.438 N6  A1ANK 31 
A1ANK N5  N6  N 0 1 Y N N N N N 14.851 -18.669 17.567 8.464  2.962  -0.696 N5  A1ANK 32 
A1ANK C11 C24 C 0 1 Y N N N N N 14.085 -18.816 18.612 8.231  2.714  0.567  C11 A1ANK 33 
A1ANK N4  N7  N 0 1 Y N N N N N 12.825 -18.376 18.340 7.170  1.862  0.629  N4  A1ANK 34 
A1ANK C9  C25 C 0 1 Y N N N N N 10.579 -17.664 18.582 5.453  0.459  1.431  C9  A1ANK 35 
A1ANK H1  H1  H 0 1 N N N N N N 10.045 -15.809 14.839 4.787  -2.327 -1.149 H1  A1ANK 36 
A1ANK H10 H2  H 0 1 N N N N N N 5.862  -13.778 13.599 0.637  -4.865 -1.709 H10 A1ANK 37 
A1ANK H12 H3  H 0 1 N N N N N N 11.671 -18.603 20.117 6.806  1.471  2.679  H12 A1ANK 38 
A1ANK H14 H4  H 0 1 N N N N N N 11.696 -17.030 15.434 5.417  0.589  -1.972 H14 A1ANK 39 
A1ANK H16 H5  H 0 1 N N N N N N 2.697  -12.748 17.349 -1.406 0.708  1.921  H16 A1ANK 40 
A1ANK H18 H6  H 0 1 N N N N N N 4.710  -15.214 20.185 -4.218 -1.027 -0.766 H18 A1ANK 41 
A1ANK H20 H7  H 0 1 N N N N N N 3.927  -12.203 23.596 -7.894 2.688  -0.994 H20 A1ANK 42 
A1ANK H19 H8  H 0 1 N N N N N N 5.666  -12.023 24.008 -7.510 2.150  0.664  H19 A1ANK 43 
A1ANK H23 H9  H 0 1 N N N N N N 2.899  -10.723 21.908 -4.438 4.063  1.080  H23 A1ANK 44 
A1ANK H24 H10 H 0 1 N N N N N N 3.955  -9.815  20.773 -5.710 3.133  1.882  H24 A1ANK 45 
A1ANK H21 H11 H 0 1 N N N N N N 4.894  -9.928  23.078 -5.511 3.634  -1.106 H21 A1ANK 46 
A1ANK H22 H12 H 0 1 N N N N N N 5.957  -10.717 21.863 -6.602 4.472  0.026  H22 A1ANK 47 
A1ANK H17 H13 H 0 1 N N N N N N 2.831  -10.862 18.885 -2.815 2.705  2.094  H17 A1ANK 48 
A1ANK H   H14 H 0 1 N N N N N N 3.327  -14.861 16.696 -2.127 -2.074 -0.443 H   A1ANK 49 
A1ANK H5  H15 H 0 1 N N N N N N 3.148  -16.875 18.959 -1.845 -1.875 2.590  H5  A1ANK 50 
A1ANK H6  H16 H 0 1 N N N N N N 1.479  -15.065 19.232 -3.838 -3.375 0.831  H6  A1ANK 51 
A1ANK H7  H17 H 0 1 N N N N N N 0.886  -15.377 17.565 -3.747 -3.465 2.606  H7  A1ANK 52 
A1ANK H8  H18 H 0 1 N N N N N N 0.723  -16.643 18.829 -4.200 -1.937 1.815  H8  A1ANK 53 
A1ANK H2  H19 H 0 1 N N N N N N 3.574  -17.845 16.717 -0.183 -3.382 1.536  H2  A1ANK 54 
A1ANK H4  H20 H 0 1 N N N N N N 1.950  -18.273 17.354 -1.401 -4.310 2.443  H4  A1ANK 55 
A1ANK H3  H21 H 0 1 N N N N N N 2.114  -17.007 16.090 -1.492 -4.220 0.668  H3  A1ANK 56 
A1ANK H9  H22 H 0 1 N N N N N N 5.529  -15.708 18.265 -0.173 -0.292 0.796  H9  A1ANK 57 
A1ANK H15 H23 H 0 1 N N N N N N 7.905  -16.854 18.328 2.240  0.403  0.720  H15 A1ANK 58 
A1ANK H13 H24 H 0 1 N N N N N N 14.404 -19.228 19.558 8.780  3.111  1.408  H13 A1ANK 59 
A1ANK H11 H25 H 0 1 N N N N N N 9.698  -17.536 19.193 4.930  0.006  2.260  H11 A1ANK 60 
# 
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 
A1ANK C   C1  SING N N 1  
A1ANK C2  C1  SING N N 2  
A1ANK C1  C3  SING N N 3  
A1ANK N   C3  SING N N 4  
A1ANK C4  N   SING N N 5  
A1ANK C4  N1  DOUB Y N 6  
A1ANK N1  C5  SING Y N 7  
A1ANK C5  N2  DOUB Y N 8  
A1ANK N2  C6  SING Y N 9  
A1ANK C6  N3  SING Y N 10 
A1ANK N3  C7  SING Y N 11 
A1ANK C8  C7  SING N N 12 
A1ANK C8  C9  SING Y N 13 
A1ANK C9  C10 DOUB Y N 14 
A1ANK C10 N4  SING Y N 15 
A1ANK N4  C11 SING Y N 16 
A1ANK C11 N5  DOUB Y N 17 
A1ANK N5  N6  SING Y N 18 
A1ANK N6  C12 DOUB Y N 19 
A1ANK N4  C12 SING Y N 20 
A1ANK C12 C13 SING Y N 21 
A1ANK C13 C8  DOUB Y N 22 
A1ANK C7  C14 DOUB Y N 23 
A1ANK C14 C15 SING Y N 24 
A1ANK C15 C4  SING Y N 25 
A1ANK C6  C15 DOUB Y N 26 
A1ANK C3  C16 SING N N 27 
A1ANK C16 C17 DOUB Y N 28 
A1ANK C17 C18 SING Y N 29 
A1ANK C18 C19 DOUB Y N 30 
A1ANK C19 C20 SING Y N 31 
A1ANK C21 C20 DOUB Y N 32 
A1ANK C16 C21 SING Y N 33 
A1ANK C20 S   SING N N 34 
A1ANK O   S   DOUB N N 35 
A1ANK S   O1  DOUB N N 36 
A1ANK C22 S   SING N N 37 
A1ANK C23 C22 SING N N 38 
A1ANK C24 C23 SING N N 39 
A1ANK C19 C24 SING N N 40 
A1ANK N3  H1  SING N N 41 
A1ANK C5  H10 SING N N 42 
A1ANK C10 H12 SING N N 43 
A1ANK C13 H14 SING N N 44 
A1ANK C17 H16 SING N N 45 
A1ANK C21 H18 SING N N 46 
A1ANK C22 H20 SING N N 47 
A1ANK C22 H19 SING N N 48 
A1ANK C24 H23 SING N N 49 
A1ANK C24 H24 SING N N 50 
A1ANK C23 H21 SING N N 51 
A1ANK C23 H22 SING N N 52 
A1ANK C18 H17 SING N N 53 
A1ANK C3  H   SING N N 54 
A1ANK C1  H5  SING N N 55 
A1ANK C2  H6  SING N N 56 
A1ANK C2  H7  SING N N 57 
A1ANK C2  H8  SING N N 58 
A1ANK C   H2  SING N N 59 
A1ANK C   H4  SING N N 60 
A1ANK C   H3  SING N N 61 
A1ANK N   H9  SING N N 62 
A1ANK C14 H15 SING N N 63 
A1ANK C11 H13 SING N N 64 
A1ANK C9  H11 SING N N 65 
# 
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 
A1ANK SMILES           ACDLabs              12.01 "CC(C)C(Nc1ncnc2[NH]c(cc21)c1cc2nncn2cc1)c1ccc2CCCS(=O)(=O)c2c1"                                                                                                                                   
A1ANK InChI            InChI                1.06  "InChI=1S/C25H25N7O2S/c1-15(2)23(18-6-5-16-4-3-9-35(33,34)21(16)10-18)30-25-19-12-20(29-24(19)26-13-27-25)17-7-8-32-14-28-31-22(32)11-17/h5-8,10-15,23H,3-4,9H2,1-2H3,(H2,26,27,29,30)/t23-/m0/s1" 
A1ANK InChIKey         InChI                1.06  AFWGYYUKTDLUFR-QHCPKHFHSA-N                                                                                                                                                                        
A1ANK SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6CCC[S](=O)(=O)c6c5"                                                                                                                             
A1ANK SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6CCC[S](=O)(=O)c6c5"                                                                                                                              
A1ANK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccn6cnnc6c5"                                                                                                                            
A1ANK SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccn6cnnc6c5"                                                                                                                                 
# 
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 
A1ANK "SYSTEMATIC NAME" ACDLabs              12.01 "7-[(1S)-2-methyl-1-({(6M)-6-[(4R)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione"   
A1ANK "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-([1,2,4]triazolo[4,3-a]pyridin-7-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 
A1ANK "Create component" 2024-04-15 RCSB 
A1ANK "Initial release"  2024-05-15 RCSB 
# 
