data_A1A1H
# 
_chem_comp.id                                    A1A1H 
_chem_comp.name                                  "6-chloro-8-cyclopentyl-2-[4-(ethanesulfonyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7(8H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 Cl N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-08 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        446.950 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1H 
_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        9D0U 
_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 
A1A1H N1  N1  N  0 1 N N N N N N 3.261  -6.391  -29.636 -0.750 -1.335 0.026  N1  A1A1H 1  
A1A1H N3  N2  N  0 1 N N N N N N -0.259 -6.435  -26.507 3.801  -0.220 0.006  N3  A1A1H 2  
A1A1H C4  C1  C  0 1 Y N N N N N 5.339  -9.415  -29.612 -4.413 -1.425 0.324  C4  A1A1H 3  
A1A1H C5  C2  C  0 1 Y N N N N N 4.575  -8.358  -30.054 -3.087 -1.800 0.417  C5  A1A1H 4  
A1A1H C6  C3  C  0 1 N N N N N N 4.340  -8.193  -31.533 -2.719 -3.121 1.042  C6  A1A1H 5  
A1A1H C7  C4  C  0 1 Y N N N N N 4.019  -7.464  -29.144 -2.094 -0.959 -0.067 C7  A1A1H 6  
A1A1H C8  C5  C  0 1 Y N N N N N 2.212  -5.759  -28.987 0.238  -0.369 0.049  C8  A1A1H 7  
A1A1H C10 C6  C  0 1 Y N N N N N 0.179  -4.457  -27.825 2.138  1.516  0.094  C10 A1A1H 8  
A1A1H C13 C7  C  0 1 N N N N N N -1.295 -5.797  -25.906 4.777  0.705  0.032  C13 A1A1H 9  
A1A1H C15 C8  C  0 1 N N N N N N 0.577  -7.963  -24.710 4.977  -1.950 -1.327 C15 A1A1H 10 
A1A1H C17 C9  C  0 1 N N N N N N -0.858 -9.856  -25.256 5.866  -3.264 0.566  C17 A1A1H 11 
A1A1H C20 C10 C  0 1 Y N N N N N 4.260  -7.633  -27.785 -2.437 0.258  -0.643 C20 A1A1H 12 
A1A1H C21 C11 C  0 1 Y N N N N N 5.027  -8.698  -27.348 -3.765 0.627  -0.733 C21 A1A1H 13 
A1A1H C1  C12 C  0 1 N N N N N N 4.146  -12.247 -27.877 -8.236 1.620  1.183  C1  A1A1H 14 
A1A1H C11 C13 C  0 1 N N N N N N -0.934 -3.779  -27.171 3.202  2.516  0.117  C11 A1A1H 15 
A1A1H C12 C14 C  0 1 N N N N N N -1.638 -4.468  -26.237 4.491  2.086  0.089  C12 A1A1H 16 
A1A1H C14 C15 C  0 1 N N N N N N 0.140  -7.821  -26.184 4.154  -1.641 -0.052 C14 A1A1H 17 
A1A1H C16 C16 C  0 1 N N N N N N -0.400 -8.970  -24.069 5.765  -3.227 -0.969 C16 A1A1H 18 
A1A1H C18 C17 C  0 1 N N N N N N -0.991 -8.848  -26.426 5.137  -2.009 1.087  C18 A1A1H 19 
A1A1H C19 C18 C  0 1 Y N N N N N 0.484  -5.789  -27.464 2.480  0.147  0.038  C19 A1A1H 20 
A1A1H C2  C19 C  0 1 N N N N N N 5.384  -12.119 -26.989 -6.779 1.153  1.169  C2  A1A1H 21 
A1A1H C3  C20 C  0 1 Y N N N N N 5.566  -9.587  -28.262 -4.752 -0.213 -0.250 C3  A1A1H 22 
A1A1H C9  C21 C  0 1 Y N N N N N 0.956  -3.826  -28.801 0.785  1.872  0.127  C9  A1A1H 23 
A1A1H N2  N3  N  0 1 Y N N N N N 1.942  -4.509  -29.350 -0.119 0.909  0.102  N2  A1A1H 24 
A1A1H N4  N4  N  0 1 Y N N N N N 1.496  -6.397  -28.073 1.505  -0.753 0.018  N4  A1A1H 25 
A1A1H O1  O1  O  0 1 N N N N N N 7.081  -11.459 -28.946 -7.152 -0.975 -0.397 O1  A1A1H 26 
A1A1H O2  O2  O  0 1 N N N N N N 7.406  -10.388 -26.743 -6.482 1.145  -1.483 O2  A1A1H 27 
A1A1H O3  O3  O  0 1 N N N N N N -1.976 -6.345  -25.053 5.939  0.341  0.007  O3  A1A1H 28 
A1A1H S   S1  S  0 1 N N N N N N 6.551  -10.946 -27.731 -6.445 0.258  -0.373 S   A1A1H 29 
A1A1H CL  CL1 CL 0 0 N N N N N N -2.973 -3.705  -25.431 5.789  3.238  0.121  CL  A1A1H 30 
A1A1H H1  H1  H  0 1 N N N N N N 3.501  -6.048  -30.544 -0.512 -2.274 0.079  H1  A1A1H 31 
A1A1H H2  H2  H  0 1 N N N N N N 5.761  -10.110 -30.323 -5.187 -2.081 0.696  H2  A1A1H 32 
A1A1H H3  H3  H  0 1 N N N N N N 3.433  -8.744  -31.824 -2.694 -3.892 0.273  H3  A1A1H 33 
A1A1H H4  H4  H  0 1 N N N N N N 4.212  -7.126  -31.767 -1.737 -3.041 1.509  H4  A1A1H 34 
A1A1H H5  H5  H  0 1 N N N N N N 5.204  -8.589  -32.088 -3.460 -3.384 1.797  H5  A1A1H 35 
A1A1H H6  H6  H  0 1 N N N N N N 1.608  -8.342  -24.652 4.315  -2.135 -2.173 H6  A1A1H 36 
A1A1H H7  H7  H  0 1 N N N N N N 0.514  -6.991  -24.198 5.661  -1.130 -1.551 H7  A1A1H 37 
A1A1H H8  H8  H  0 1 N N N N N N -1.823 -10.337 -25.039 5.383  -4.163 0.950  H8  A1A1H 38 
A1A1H H9  H9  H  0 1 N N N N N N -0.107 -10.627 -25.484 6.912  -3.243 0.872  H9  A1A1H 39 
A1A1H H10 H10 H  0 1 N N N N N N 3.849  -6.934  -27.072 -1.667 0.914  -1.020 H10 A1A1H 40 
A1A1H H11 H11 H  0 1 N N N N N N 5.206  -8.836  -26.292 -4.033 1.572  -1.180 H11 A1A1H 41 
A1A1H H12 H12 H  0 1 N N N N N N 3.441  -12.959 -27.424 -8.436 2.158  2.109  H12 A1A1H 42 
A1A1H H13 H13 H  0 1 N N N N N N 3.662  -11.264 -27.975 -8.414 2.280  0.334  H13 A1A1H 43 
A1A1H H14 H14 H  0 1 N N N N N N 4.444  -12.610 -28.872 -8.895 0.755  1.115  H14 A1A1H 44 
A1A1H H15 H15 H  0 1 N N N N N N -1.190 -2.760  -27.422 2.970  3.570  0.160  H15 A1A1H 45 
A1A1H H16 H16 H  0 1 N N N N N N 0.993  -8.101  -26.819 3.259  -2.262 -0.010 H16 A1A1H 46 
A1A1H H17 H17 H  0 1 N N N N N N -1.257 -8.449  -23.616 5.232  -4.107 -1.329 H17 A1A1H 47 
A1A1H H18 H18 H  0 1 N N N N N N 0.108  -9.574  -23.303 6.761  -3.187 -1.408 H18 A1A1H 48 
A1A1H H19 H19 H  0 1 N N N N N N -1.974 -8.355  -26.405 4.591  -2.237 2.003  H19 A1A1H 49 
A1A1H H20 H20 H  0 1 N N N N N N -0.856 -9.355  -27.393 5.846  -1.198 1.256  H20 A1A1H 50 
A1A1H H21 H21 H  0 1 N N N N N N 5.085  -11.757 -25.994 -6.120 2.019  1.237  H21 A1A1H 51 
A1A1H H22 H22 H  0 1 N N N N N N 5.867  -13.102 -26.891 -6.601 0.493  2.018  H22 A1A1H 52 
A1A1H H23 H23 H  0 1 N N N N N N 0.754  -2.807  -29.097 0.488  2.909  0.171  H23 A1A1H 53 
# 
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 
A1A1H C6  C5  SING N N 1  
A1A1H C5  C4  DOUB Y N 2  
A1A1H C5  C7  SING Y N 3  
A1A1H N1  C7  SING N N 4  
A1A1H N1  C8  SING N N 5  
A1A1H C4  C3  SING Y N 6  
A1A1H N2  C8  DOUB Y N 7  
A1A1H N2  C9  SING Y N 8  
A1A1H C7  C20 DOUB Y N 9  
A1A1H C8  N4  SING Y N 10 
A1A1H O1  S   DOUB N N 11 
A1A1H C9  C10 DOUB Y N 12 
A1A1H C3  S   SING N N 13 
A1A1H C3  C21 DOUB Y N 14 
A1A1H N4  C19 DOUB Y N 15 
A1A1H C1  C2  SING N N 16 
A1A1H C10 C19 SING Y N 17 
A1A1H C10 C11 SING N N 18 
A1A1H C20 C21 SING Y N 19 
A1A1H S   C2  SING N N 20 
A1A1H S   O2  DOUB N N 21 
A1A1H C19 N3  SING N N 22 
A1A1H C11 C12 DOUB N N 23 
A1A1H N3  C14 SING N N 24 
A1A1H N3  C13 SING N N 25 
A1A1H C18 C14 SING N N 26 
A1A1H C18 C17 SING N N 27 
A1A1H C12 C13 SING N N 28 
A1A1H C12 CL  SING N N 29 
A1A1H C14 C15 SING N N 30 
A1A1H C13 O3  DOUB N N 31 
A1A1H C17 C16 SING N N 32 
A1A1H C15 C16 SING N N 33 
A1A1H N1  H1  SING N N 34 
A1A1H C4  H2  SING N N 35 
A1A1H C6  H3  SING N N 36 
A1A1H C6  H4  SING N N 37 
A1A1H C6  H5  SING N N 38 
A1A1H C15 H6  SING N N 39 
A1A1H C15 H7  SING N N 40 
A1A1H C17 H8  SING N N 41 
A1A1H C17 H9  SING N N 42 
A1A1H C20 H10 SING N N 43 
A1A1H C21 H11 SING N N 44 
A1A1H C1  H12 SING N N 45 
A1A1H C1  H13 SING N N 46 
A1A1H C1  H14 SING N N 47 
A1A1H C11 H15 SING N N 48 
A1A1H C14 H16 SING N N 49 
A1A1H C16 H17 SING N N 50 
A1A1H C16 H18 SING N N 51 
A1A1H C18 H19 SING N N 52 
A1A1H C18 H20 SING N N 53 
A1A1H C2  H21 SING N N 54 
A1A1H C2  H22 SING N N 55 
A1A1H C9  H23 SING N N 56 
# 
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 
A1A1H SMILES           ACDLabs              12.01 "CCS(=O)(=O)c1ccc(Nc2ncc3C=C(Cl)C(=O)N(c3n2)C2CCCC2)c(C)c1"                                                                                               
A1A1H InChI            InChI                1.06  "InChI=1S/C21H23ClN4O3S/c1-3-30(28,29)16-8-9-18(13(2)10-16)24-21-23-12-14-11-17(22)20(27)26(19(14)25-21)15-6-4-5-7-15/h8-12,15H,3-7H2,1-2H3,(H,23,24,25)" 
A1A1H InChIKey         InChI                1.06  KTADOXGSNAXMOO-UHFFFAOYSA-N                                                                                                                               
A1A1H SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)c1ccc(Nc2ncc3C=C(Cl)C(=O)N(C4CCCC4)c3n2)c(C)c1"                                                                                             
A1A1H SMILES           CACTVS               3.385 "CC[S](=O)(=O)c1ccc(Nc2ncc3C=C(Cl)C(=O)N(C4CCCC4)c3n2)c(C)c1"                                                                                             
A1A1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)c1ccc(c(c1)C)Nc2ncc3c(n2)N(C(=O)C(=C3)Cl)C4CCCC4"                                                                                             
A1A1H SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)c1ccc(c(c1)C)Nc2ncc3c(n2)N(C(=O)C(=C3)Cl)C4CCCC4"                                                                                             
# 
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 
A1A1H "SYSTEMATIC NAME" ACDLabs              12.01 "6-chloro-8-cyclopentyl-2-[4-(ethanesulfonyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7(8H)-one"    
A1A1H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-chloranyl-8-cyclopentyl-2-[(4-ethylsulfonyl-2-methyl-phenyl)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 
A1A1H "Create component" 2024-08-08 RCSB 
A1A1H "Initial release"  2025-04-16 RCSB 
# 
