data_A1ANY
# 
_chem_comp.id                                    A1ANY 
_chem_comp.name                                  "7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-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 H27 N5 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                        477.579 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANY 
_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        7H14 
_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 
A1ANY N1  N1  N 0 1 Y N N N N N 8.842  -8.381  15.567 0.399  -3.053 -0.692 N1  A1ANY 1  
A1ANY N3  N2  N 0 1 Y N N N N N 4.976  -9.607  15.200 4.228  -1.715 -0.790 N3  A1ANY 2  
A1ANY C4  C1  C 0 1 Y N N N N N 8.443  -9.105  14.493 0.729  -1.875 -0.172 C4  A1ANY 3  
A1ANY C5  C2  C 0 1 Y N N N N N 7.913  -8.089  16.502 1.308  -3.826 -1.259 C5  A1ANY 4  
A1ANY C6  C3  C 0 1 Y N N N N N 6.248  -9.127  15.461 3.006  -2.328 -0.852 C6  A1ANY 5  
A1ANY C7  C4  C 0 1 Y N N N N N 5.003  -10.281 13.984 4.111  -0.495 -0.160 C7  A1ANY 6  
A1ANY C8  C5  C 0 1 N N N N N N 3.796  -10.936 13.450 5.222  0.449  0.089  C8  A1ANY 7  
A1ANY C10 C6  C 0 1 N N N N N N 2.654  -11.991 11.586 6.651  1.612  1.615  C10 A1ANY 8  
A1ANY C13 C7  C 0 1 N N N N N N 2.680  -11.124 14.205 5.870  1.050  -0.967 C13 A1ANY 9  
A1ANY C15 C8  C 0 1 Y N N N N N 7.077  -9.471  14.386 2.073  -1.470 -0.238 C15 A1ANY 10 
A1ANY C17 C9  C 0 1 Y N N N N N 11.216 -6.587  12.834 -2.169 0.770  1.369  C17 A1ANY 11 
A1ANY C20 C10 C 0 1 Y N N N N N 10.173 -6.905  10.303 -4.549 0.835  -0.039 C20 A1ANY 12 
A1ANY C21 C11 C 0 1 Y N N N N N 10.201 -7.980  11.191 -3.712 -0.268 -0.124 C21 A1ANY 13 
A1ANY C22 C12 C 0 1 N N N N N N 9.885  -5.832  7.757  -6.987 2.219  -0.321 C22 A1ANY 14 
A1ANY C24 C13 C 0 1 N N N N N N 10.786 -4.480  9.686  -5.049 3.132  0.945  C24 A1ANY 15 
A1ANY O2  O1  O 0 1 N N N N N N 8.010  -7.217  8.955  -6.663 -0.416 -0.631 O2  A1ANY 16 
A1ANY S   S1  S 0 1 N N N N N N 9.427  -7.208  8.748  -6.042 0.813  -0.981 S   A1ANY 17 
A1ANY O1  O2  O 0 1 N N N N N N 10.023 -8.403  8.176  -5.623 1.074  -2.314 O1  A1ANY 18 
A1ANY C23 C14 C 0 1 N N N N N N 9.743  -4.544  8.563  -6.010 3.399  -0.200 C23 A1ANY 19 
A1ANY C19 C15 C 0 1 Y N N N N N 10.696 -5.647  10.648 -4.210 1.903  0.760  C19 A1ANY 20 
A1ANY C18 C16 C 0 1 Y N N N N N 11.197 -5.526  11.940 -3.003 1.863  1.456  C18 A1ANY 21 
A1ANY C16 C17 C 0 1 Y N N N N N 10.706 -7.830  12.482 -2.524 -0.306 0.577  C16 A1ANY 22 
A1ANY C3  C18 C 0 1 N N S N N N 10.705 -8.980  13.477 -1.622 -1.509 0.479  C3  A1ANY 23 
A1ANY C1  C19 C 0 1 N N N N N N 11.691 -10.114 13.103 -1.825 -2.399 1.707  C1  A1ANY 24 
A1ANY C2  C20 C 0 1 N N N N N N 13.106 -9.591  12.885 -3.283 -2.858 1.769  C2  A1ANY 25 
A1ANY C   C21 C 0 1 N N N N N N 11.671 -11.230 14.174 -0.909 -3.620 1.608  C   A1ANY 26 
A1ANY N   N3  N 0 1 N N N N N N 9.368  -9.537  13.592 -0.226 -1.068 0.420  N   A1ANY 27 
A1ANY N2  N4  N 0 1 Y N N N N N 6.624  -8.426  16.552 2.576  -3.489 -1.344 N2  A1ANY 28 
A1ANY C14 C22 C 0 1 Y N N N N N 6.268  -10.196 13.445 2.817  -0.294 0.199  C14 A1ANY 29 
A1ANY N4  N5  N 0 1 N N N N N N 1.583  -11.770 13.719 6.890  1.916  -0.743 N4  A1ANY 30 
A1ANY C12 C23 C 0 1 N N N N N N 0.430  -11.977 14.585 7.566  2.545  -1.879 C12 A1ANY 31 
A1ANY C11 C24 C 0 1 N N N N N N 1.489  -12.205 12.395 7.287  2.205  0.510  C11 A1ANY 32 
A1ANY O   O3  O 0 1 N N N N N N 0.432  -12.713 11.993 8.210  2.984  0.688  O   A1ANY 33 
A1ANY C9  C25 C 0 1 N N N N N N 3.756  -11.375 12.080 5.622  0.745  1.412  C9  A1ANY 34 
A1ANY H1  H1  H 0 1 N N N N N N 4.174  -9.489  15.786 5.055  -2.084 -1.138 H1  A1ANY 35 
A1ANY H10 H2  H 0 1 N N N N N N 8.266  -7.495  17.332 0.996  -4.776 -1.669 H10 A1ANY 36 
A1ANY H12 H3  H 0 1 N N N N N N 2.653  -12.328 10.560 6.974  1.847  2.618  H12 A1ANY 37 
A1ANY H16 H4  H 0 1 N N N N N N 2.663  -10.751 15.218 5.565  0.831  -1.979 H16 A1ANY 38 
A1ANY H18 H5  H 0 1 N N N N N N 11.634 -6.444  13.819 -1.238 0.755  1.915  H18 A1ANY 39 
A1ANY H20 H6  H 0 1 N N N N N N 9.826  -8.942  10.874 -3.991 -1.103 -0.749 H20 A1ANY 40 
A1ANY H21 H7  H 0 1 N N N N N N 10.930 -5.947  7.433  -7.798 2.476  -1.003 H21 A1ANY 41 
A1ANY H22 H8  H 0 1 N N N N N N 9.231  -5.784  6.874  -7.392 1.968  0.659  H22 A1ANY 42 
A1ANY H25 H9  H 0 1 N N N N N N 11.788 -4.476  9.233  -4.388 3.992  1.051  H25 A1ANY 43 
A1ANY H26 H10 H 0 1 N N N N N N 10.635 -3.548  10.251 -5.625 3.025  1.864  H26 A1ANY 44 
A1ANY H24 H11 H 0 1 N N N N N N 9.883  -3.683  7.893  -5.450 3.505  -1.129 H24 A1ANY 45 
A1ANY H23 H12 H 0 1 N N N N N N 8.736  -4.505  9.005  -6.568 4.315  -0.002 H23 A1ANY 46 
A1ANY H19 H13 H 0 1 N N N N N N 11.586 -4.570  12.259 -2.717 2.702  2.073  H19 A1ANY 47 
A1ANY H   H14 H 0 1 N N N N N N 11.010 -8.582  14.456 -1.864 -2.072 -0.422 H   A1ANY 48 
A1ANY H5  H15 H 0 1 N N N N N N 11.345 -10.556 12.157 -1.583 -1.835 2.608  H5  A1ANY 49 
A1ANY H8  H16 H 0 1 N N N N N N 13.091 -8.800  12.120 -3.524 -3.422 0.868  H8  A1ANY 50 
A1ANY H6  H17 H 0 1 N N N N N N 13.495 -9.181  13.829 -3.427 -3.493 2.644  H6  A1ANY 51 
A1ANY H7  H18 H 0 1 N N N N N N 13.753 -10.414 12.549 -3.935 -1.988 1.839  H7  A1ANY 52 
A1ANY H4  H19 H 0 1 N N N N N N 10.640 -11.589 14.311 0.130  -3.293 1.564  H4  A1ANY 53 
A1ANY H3  H20 H 0 1 N N N N N N 12.309 -12.064 13.846 -1.053 -4.254 2.483  H3  A1ANY 54 
A1ANY H2  H21 H 0 1 N N N N N N 12.050 -10.831 15.126 -1.150 -4.184 0.707  H2  A1ANY 55 
A1ANY H9  H22 H 0 1 N N N N N N 8.947  -9.421  12.693 0.029  -0.211 0.796  H9  A1ANY 56 
A1ANY H17 H23 H 0 1 N N N N N N 6.590  -10.598 12.496 2.417  0.569  0.709  H17 A1ANY 57 
A1ANY H14 H24 H 0 1 N N N N N N 0.650  -11.587 15.589 7.065  3.480  -2.128 H14 A1ANY 58 
A1ANY H13 H25 H 0 1 N N N N N N -0.440 -11.448 14.169 8.605  2.748  -1.617 H13 A1ANY 59 
A1ANY H15 H26 H 0 1 N N N N N N 0.209  -13.053 14.650 7.533  1.875  -2.738 H15 A1ANY 60 
A1ANY H11 H27 H 0 1 N N N N N N 4.611  -11.212 11.440 5.121  0.285  2.251  H11 A1ANY 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 
A1ANY C   C1  SING N N 1  
A1ANY C2  C1  SING N N 2  
A1ANY C1  C3  SING N N 3  
A1ANY N   C3  SING N N 4  
A1ANY C4  N   SING N N 5  
A1ANY C4  N1  DOUB Y N 6  
A1ANY N1  C5  SING Y N 7  
A1ANY C5  N2  DOUB Y N 8  
A1ANY N2  C6  SING Y N 9  
A1ANY C6  N3  SING Y N 10 
A1ANY N3  C7  SING Y N 11 
A1ANY C8  C7  SING N N 12 
A1ANY C8  C9  SING N N 13 
A1ANY C9  C10 DOUB N N 14 
A1ANY C10 C11 SING N N 15 
A1ANY O   C11 DOUB N N 16 
A1ANY C11 N4  SING N N 17 
A1ANY C12 N4  SING N N 18 
A1ANY N4  C13 SING N N 19 
A1ANY C13 C8  DOUB N N 20 
A1ANY C7  C14 DOUB Y N 21 
A1ANY C14 C15 SING Y N 22 
A1ANY C15 C4  SING Y N 23 
A1ANY C6  C15 DOUB Y N 24 
A1ANY C3  C16 SING N N 25 
A1ANY C16 C17 DOUB Y N 26 
A1ANY C17 C18 SING Y N 27 
A1ANY C18 C19 DOUB Y N 28 
A1ANY C19 C20 SING Y N 29 
A1ANY C21 C20 DOUB Y N 30 
A1ANY C16 C21 SING Y N 31 
A1ANY C20 S   SING N N 32 
A1ANY O1  S   DOUB N N 33 
A1ANY S   O2  DOUB N N 34 
A1ANY C22 S   SING N N 35 
A1ANY C23 C22 SING N N 36 
A1ANY C24 C23 SING N N 37 
A1ANY C19 C24 SING N N 38 
A1ANY N3  H1  SING N N 39 
A1ANY C5  H10 SING N N 40 
A1ANY C10 H12 SING N N 41 
A1ANY C13 H16 SING N N 42 
A1ANY C17 H18 SING N N 43 
A1ANY C21 H20 SING N N 44 
A1ANY C22 H21 SING N N 45 
A1ANY C22 H22 SING N N 46 
A1ANY C24 H25 SING N N 47 
A1ANY C24 H26 SING N N 48 
A1ANY C23 H24 SING N N 49 
A1ANY C23 H23 SING N N 50 
A1ANY C18 H19 SING N N 51 
A1ANY C3  H   SING N N 52 
A1ANY C1  H5  SING N N 53 
A1ANY C2  H8  SING N N 54 
A1ANY C2  H6  SING N N 55 
A1ANY C2  H7  SING N N 56 
A1ANY C   H4  SING N N 57 
A1ANY C   H3  SING N N 58 
A1ANY C   H2  SING N N 59 
A1ANY N   H9  SING N N 60 
A1ANY C14 H17 SING N N 61 
A1ANY C12 H14 SING N N 62 
A1ANY C12 H13 SING N N 63 
A1ANY C12 H15 SING N N 64 
A1ANY 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 
A1ANY SMILES           ACDLabs              12.01 "O=C1C=CC(=CN1C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                            
A1ANY InChI            InChI                1.06  "InChI=1S/C25H27N5O3S/c1-15(2)23(17-7-6-16-5-4-10-34(32,33)21(16)11-17)29-25-19-12-20(28-24(19)26-14-27-25)18-8-9-22(31)30(3)13-18/h6-9,11-15,23H,4-5,10H2,1-3H3,(H2,26,27,28,29)/t23-/m1/s1" 
A1ANY InChIKey         InChI                1.06  MGJJHXRFQROKDH-HSZRJFAPSA-N                                                                                                                                                                   
A1ANY SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CN(C)C(=O)C=C3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                    
A1ANY SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CN(C)C(=O)C=C3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                     
A1ANY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CN(C(=O)C=C5)C"                                                                                                                   
A1ANY SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CN(C(=O)C=C5)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 
A1ANY "SYSTEMATIC NAME" ACDLabs              12.01 "7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione" 
A1ANY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[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]-1-methyl-pyridin-2-one"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ANY "Create component" 2024-04-18 RCSB 
A1ANY "Initial release"  2024-05-15 RCSB 
# 
