data_A1BLB
# 
_chem_comp.id                                    A1BLB 
_chem_comp.name                                  "(6M)-6-(2,4-dichlorophenyl)-8-(2-hydroxyethyl)-2-[3-(methanesulfonyl)anilino]pyrido[2,3-d]pyrimidin-7(8H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 Cl2 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-13 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        505.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLB 
_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        9MI4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BLB N1  N1  N  0 1 N N N N N N 25.406 8.234  4.390  -1.335 -2.294 -0.009 N1  A1BLB 1  
A1BLB N3  N2  N  0 1 N N N N N N 27.134 3.930  5.152  3.292  -1.950 0.589  N3  A1BLB 2  
A1BLB C4  C1  C  0 1 Y N N N N N 26.025 7.299  5.209  -0.214 -1.524 0.175  C4  A1BLB 3  
A1BLB C5  C2  C  0 1 Y N N N N N 26.801 5.186  5.554  2.062  -1.332 0.470  C5  A1BLB 4  
A1BLB C6  C3  C  0 1 Y N N N N N 27.189 3.279  3.898  4.457  -1.181 0.660  C6  A1BLB 5  
A1BLB C7  C4  C  0 1 Y N N N N N 27.770 2.016  3.862  5.529  -1.611 1.432  C7  A1BLB 6  
A1BLB C8  C5  C  0 1 Y N N N N N 27.873 1.333  2.665  6.679  -0.849 1.500  C8  A1BLB 7  
A1BLB C10 C6  C  0 1 Y N N N N N 26.811 3.154  1.540  5.701  0.770  0.028  C10 A1BLB 8  
A1BLB C13 C7  C  0 1 Y N N N N N 27.022 6.656  7.279  0.853  0.633  0.430  C13 A1BLB 9  
A1BLB C15 C8  C  0 1 N N N N N N 26.174 8.983  6.952  -1.578 0.510  0.119  C15 A1BLB 10 
A1BLB C17 C9  C  0 1 Y N N N N N 25.344 11.300 6.644  -4.026 0.361  -0.197 C17 A1BLB 11 
A1BLB C20 C10 C  0 1 Y N N N N N 24.857 13.884 7.562  -6.518 1.545  -0.448 C20 A1BLB 12 
A1BLB C21 C11 C  0 1 Y N N N N N 23.927 13.264 6.760  -5.880 1.036  -1.566 C21 A1BLB 13 
A1BLB C22 C12 C  0 1 Y N N N N N 24.192 11.993 6.285  -4.638 0.445  -1.447 C22 A1BLB 14 
A1BLB C1  C13 C  0 1 N N N N N N 25.141 9.512  4.810  -2.549 -1.722 -0.129 C1  A1BLB 15 
A1BLB C11 C14 C  0 1 N N N N N N 26.241 5.607  0.319  5.191  3.539  0.286  C11 A1BLB 16 
A1BLB C12 C15 C  0 1 Y N N N N N 26.709 3.857  2.727  4.548  0.013  -0.044 C12 A1BLB 17 
A1BLB C14 C16 C  0 1 Y N N N N N 26.411 7.662  6.519  -0.317 -0.117 0.242  C14 A1BLB 18 
A1BLB C16 C17 C  0 1 N N N N N N 25.581 9.911  6.142  -2.690 -0.266 -0.064 C16 A1BLB 19 
A1BLB C18 C18 C  0 1 Y N N N N N 26.247 11.959 7.479  -4.673 0.875  0.927  C18 A1BLB 20 
A1BLB C19 C19 C  0 1 Y N N N N N 26.026 13.253 7.920  -5.915 1.464  0.796  C19 A1BLB 21 
A1BLB C2  C20 C  0 1 N N N N N N 24.996 7.888  3.013  -1.209 -3.751 -0.082 C2  A1BLB 22 
A1BLB C3  C21 C  0 1 N N N N N N 23.630 7.273  2.926  -0.983 -4.172 -1.536 C3  A1BLB 23 
A1BLB C9  C22 C  0 1 Y N N N N N 27.387 1.894  1.494  6.764  0.342  0.802  C9  A1BLB 24 
A1BLB N2  N3  N  0 1 Y N N N N N 26.234 6.080  4.718  0.985  -2.082 0.293  N2  A1BLB 25 
A1BLB N4  N4  N  0 1 Y N N N N N 27.227 5.451  6.804  2.003  -0.006 0.538  N4  A1BLB 26 
A1BLB O1  O1  O  0 1 N N N N N N 24.616 10.316 4.025  -3.533 -2.421 -0.292 O1  A1BLB 27 
A1BLB O2  O2  O  0 1 N N N N N N 23.624 5.961  3.408  0.272  -3.661 -1.990 O2  A1BLB 28 
A1BLB O3  O3  O  0 1 N N N N N N 27.089 3.547  -1.015 7.210  2.457  -1.082 O3  A1BLB 29 
A1BLB O4  O4  O  0 1 N N N N N N 24.805 3.486  -0.088 4.921  2.117  -1.956 O4  A1BLB 30 
A1BLB S1  S1  S  0 1 N N N N N N 26.182 3.874  0.048  5.816  2.284  -0.865 S1  A1BLB 31 
A1BLB CL1 CL1 CL 0 0 N N N N N N 27.775 11.251 7.920  -3.919 0.774  2.488  CL1 A1BLB 32 
A1BLB CL2 CL2 CL 0 0 N N N N N N 24.571 15.493 8.150  -8.079 2.287  -0.605 CL2 A1BLB 33 
A1BLB H1  H1  H  0 1 N N N N N N 27.398 3.335  5.911  3.347  -2.918 0.622  H1  A1BLB 34 
A1BLB H2  H2  H  0 1 N N N N N N 28.142 1.568  4.772  5.464  -2.540 1.978  H2  A1BLB 35 
A1BLB H3  H3  H  0 1 N N N N N N 28.335 0.357  2.642  7.512  -1.183 2.101  H3  A1BLB 36 
A1BLB H4  H4  H  0 1 N N N N N N 27.334 6.880  8.288  0.814  1.711  0.486  H4  A1BLB 37 
A1BLB H5  H5  H  0 1 N N N N N N 26.469 9.269  7.951  -1.662 1.586  0.169  H5  A1BLB 38 
A1BLB H6  H6  H  0 1 N N N N N N 23.004 13.763 6.505  -6.355 1.101  -2.534 H6  A1BLB 39 
A1BLB H7  H7  H  0 1 N N N N N N 23.485 11.525 5.616  -4.142 0.049  -2.320 H7  A1BLB 40 
A1BLB H8  H8  H  0 1 N N N N N N 25.550 5.875  1.132  5.226  4.518  -0.190 H8  A1BLB 41 
A1BLB H9  H9  H  0 1 N N N N N N 27.264 5.900  0.596  4.161  3.303  0.555  H9  A1BLB 42 
A1BLB H10 H10 H  0 1 N N N N N N 25.945 6.132  -0.601 5.808  3.548  1.184  H10 A1BLB 43 
A1BLB H11 H11 H  0 1 N N N N N N 26.263 4.841  2.744  3.718  0.348  -0.649 H11 A1BLB 44 
A1BLB H12 H12 H  0 1 N N N N N N 26.758 13.757 8.534  -6.418 1.862  1.666  H12 A1BLB 45 
A1BLB H13 H13 H  0 1 N N N N N N 25.725 7.174  2.603  -0.363 -4.074 0.525  H13 A1BLB 46 
A1BLB H14 H14 H  0 1 N N N N N N 25.002 8.807  2.408  -2.122 -4.214 0.293  H14 A1BLB 47 
A1BLB H15 H15 H  0 1 N N N N N N 22.929 7.875  3.522  -0.978 -5.260 -1.603 H15 A1BLB 48 
A1BLB H16 H16 H  0 1 N N N N N N 23.307 7.268  1.874  -1.784 -3.773 -2.158 H16 A1BLB 49 
A1BLB H17 H17 H  0 1 N N N N N N 27.456 1.357  0.559  7.664  0.936  0.857  H17 A1BLB 50 
A1BLB H18 H18 H  0 1 N N N N N N 22.747 5.602  3.339  0.481  -3.889 -2.906 H18 A1BLB 51 
# 
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 
A1BLB O3  S1  DOUB N N 1  
A1BLB O4  S1  DOUB N N 2  
A1BLB S1  C11 SING N N 3  
A1BLB S1  C10 SING N N 4  
A1BLB C9  C10 DOUB Y N 5  
A1BLB C9  C8  SING Y N 6  
A1BLB C10 C12 SING Y N 7  
A1BLB C8  C7  DOUB Y N 8  
A1BLB C12 C6  DOUB Y N 9  
A1BLB C3  C2  SING N N 10 
A1BLB C3  O2  SING N N 11 
A1BLB C2  N1  SING N N 12 
A1BLB C7  C6  SING Y N 13 
A1BLB C6  N3  SING N N 14 
A1BLB O1  C1  DOUB N N 15 
A1BLB N1  C1  SING N N 16 
A1BLB N1  C4  SING N N 17 
A1BLB N2  C4  DOUB Y N 18 
A1BLB N2  C5  SING Y N 19 
A1BLB C1  C16 SING N N 20 
A1BLB N3  C5  SING N N 21 
A1BLB C4  C14 SING Y N 22 
A1BLB C5  N4  DOUB Y N 23 
A1BLB C16 C17 SING N N 24 
A1BLB C16 C15 DOUB N N 25 
A1BLB C22 C17 DOUB Y N 26 
A1BLB C22 C21 SING Y N 27 
A1BLB C14 C15 SING N N 28 
A1BLB C14 C13 DOUB Y N 29 
A1BLB C17 C18 SING Y N 30 
A1BLB C21 C20 DOUB Y N 31 
A1BLB N4  C13 SING Y N 32 
A1BLB C18 C19 DOUB Y N 33 
A1BLB C18 CL1 SING N N 34 
A1BLB C20 C19 SING Y N 35 
A1BLB C20 CL2 SING N N 36 
A1BLB N3  H1  SING N N 37 
A1BLB C7  H2  SING N N 38 
A1BLB C8  H3  SING N N 39 
A1BLB C13 H4  SING N N 40 
A1BLB C15 H5  SING N N 41 
A1BLB C21 H6  SING N N 42 
A1BLB C22 H7  SING N N 43 
A1BLB C11 H8  SING N N 44 
A1BLB C11 H9  SING N N 45 
A1BLB C11 H10 SING N N 46 
A1BLB C12 H11 SING N N 47 
A1BLB C19 H12 SING N N 48 
A1BLB C2  H13 SING N N 49 
A1BLB C2  H14 SING N N 50 
A1BLB C3  H15 SING N N 51 
A1BLB C3  H16 SING N N 52 
A1BLB C9  H17 SING N N 53 
A1BLB O2  H18 SING N N 54 
# 
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 
A1BLB SMILES           ACDLabs              14.52   "CS(=O)(=O)c1cccc(c1)Nc1ncc2C=C(C(=O)N(CCO)c2n1)c1ccc(Cl)cc1Cl"                                                                                                       
A1BLB InChI            InChI                1.06    "InChI=1S/C22H18Cl2N4O4S/c1-33(31,32)16-4-2-3-15(11-16)26-22-25-12-13-9-18(17-6-5-14(23)10-19(17)24)21(30)28(7-8-29)20(13)27-22/h2-6,9-12,29H,7-8H2,1H3,(H,25,26,27)" 
A1BLB InChIKey         InChI                1.06    JNFJRESDJRZKPM-UHFFFAOYSA-N                                                                                                                                           
A1BLB SMILES_CANONICAL CACTVS               3.385   "C[S](=O)(=O)c1cccc(Nc2ncc3C=C(C(=O)N(CCO)c3n2)c4ccc(Cl)cc4Cl)c1"                                                                                                     
A1BLB SMILES           CACTVS               3.385   "C[S](=O)(=O)c1cccc(Nc2ncc3C=C(C(=O)N(CCO)c3n2)c4ccc(Cl)cc4Cl)c1"                                                                                                     
A1BLB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1cccc(c1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4ccc(cc4Cl)Cl)CCO"                                                                                                     
A1BLB SMILES           "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1cccc(c1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4ccc(cc4Cl)Cl)CCO"                                                                                                     
# 
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 
A1BLB "SYSTEMATIC NAME" ACDLabs              14.52   "(6M)-6-(2,4-dichlorophenyl)-8-(2-hydroxyethyl)-2-[3-(methanesulfonyl)anilino]pyrido[2,3-d]pyrimidin-7(8H)-one" 
A1BLB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-(2,4-dichlorophenyl)-8-(2-hydroxyethyl)-2-[(3-methylsulfonylphenyl)amino]pyrido[2,3-d]pyrimidin-7-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 
A1BLB "Create component" 2024-12-13 RCSB 
A1BLB "Initial release"  2025-12-17 RCSB 
# 
