data_A1BW5
# 
_chem_comp.id                                    A1BW5 
_chem_comp.name                                  "(6M)-8-(3-aminopropyl)-6-(4-butoxy-2-methylphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H29 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-17 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        395.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BW5 
_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        9NBX 
_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 
A1BW5 C14  C1  C 0 1 N N N N N N 79.595 -17.775 13.928 -0.907 1.559  0.311  C14  A1BW5 1  
A1BW5 C11  C2  C 0 1 Y N N N N N 81.515 -18.564 9.968  3.277  1.319  -1.306 C11  A1BW5 2  
A1BW5 C10  C3  C 0 1 Y N N N N N 80.496 -18.453 10.911 1.900  1.286  -1.241 C10  A1BW5 3  
A1BW5 C12  C4  C 0 1 N N N N N N 79.463 -19.577 11.024 1.079  2.071  -2.232 C12  A1BW5 4  
A1BW5 C13  C5  C 0 1 N N N N N N 79.414 -17.215 12.671 -0.212 0.488  -0.185 C13  A1BW5 5  
A1BW5 C01  C6  C 0 1 N N N N N N 83.484 -15.472 4.954  9.882  -0.650 1.071  C01  A1BW5 6  
A1BW5 C02  C7  C 0 1 N N N N N N 84.615 -15.899 5.896  8.378  -0.812 1.303  C02  A1BW5 7  
A1BW5 C03  C8  C 0 1 N N N N N N 84.278 -17.148 6.716  7.611  0.014  0.269  C03  A1BW5 8  
A1BW5 C04  C9  C 0 1 N N N N N N 83.285 -16.809 7.823  6.107  -0.147 0.501  C04  A1BW5 9  
A1BW5 C06  C10 C 0 1 Y N N N N N 82.460 -17.554 9.858  4.034  0.591  -0.397 C06  A1BW5 10 
A1BW5 C07  C11 C 0 1 Y N N N N N 82.391 -16.435 10.676 3.407  -0.172 0.579  C07  A1BW5 11 
A1BW5 C08  C12 C 0 1 Y N N N N N 81.375 -16.327 11.611 2.031  -0.209 0.650  C08  A1BW5 12 
A1BW5 C09  C13 C 0 1 Y N N N N N 80.424 -17.331 11.727 1.268  0.526  -0.258 C09  A1BW5 13 
A1BW5 C15  C14 C 0 1 Y N N N N N 78.557 -17.646 14.886 -2.318 1.493  0.368  C15  A1BW5 14 
A1BW5 C16  C15 C 0 1 Y N N N N N 78.687 -18.203 16.197 -3.075 2.561  0.872  C16  A1BW5 15 
A1BW5 C18  C16 C 0 1 Y N N N N N 76.583 -17.392 16.692 -4.993 1.344  0.465  C18  A1BW5 16 
A1BW5 C20  C17 C 0 1 Y N N N N N 77.417 -16.980 14.554 -2.994 0.341  -0.086 C20  A1BW5 17 
A1BW5 C22  C18 C 0 1 N N N N N N 78.218 -16.537 12.378 -0.944 -0.694 -0.643 C22  A1BW5 18 
A1BW5 C24  C19 C 0 1 N N N N N N 76.037 -15.733 12.976 -3.008 -1.916 -1.049 C24  A1BW5 19 
A1BW5 C25  C20 C 0 1 N N N N N N 76.277 -14.229 12.889 -3.189 -2.887 0.119  C25  A1BW5 20 
A1BW5 C26  C21 C 0 1 N N N N N N 77.059 -13.701 14.085 -3.939 -4.130 -0.363 C26  A1BW5 21 
A1BW5 C29  C22 C 0 1 N N N N N N 74.132 -17.265 17.141 -7.141 2.402  1.049  C29  A1BW5 22 
A1BW5 N17  N1  N 0 1 Y N N N N N 77.681 -18.049 17.047 -4.390 2.445  0.901  N17  A1BW5 23 
A1BW5 N19  N2  N 0 1 Y N N N N N 76.433 -16.869 15.494 -4.321 0.311  -0.020 N19  A1BW5 24 
A1BW5 N21  N3  N 0 1 N N N N N N 77.266 -16.437 13.303 -2.290 -0.725 -0.587 N21  A1BW5 25 
A1BW5 N27  N4  N 0 1 N N N N N N 77.106 -12.252 14.036 -4.113 -5.063 0.759  N27  A1BW5 26 
A1BW5 N28  N5  N 0 1 N N N N N N 75.496 -17.246 17.638 -6.371 1.275  0.518  N28  A1BW5 27 
A1BW5 O05  O1  O 0 1 N N N N N N 83.486 -17.667 8.905  5.391  0.625  -0.464 O05  A1BW5 28 
A1BW5 O23  O2  O 0 1 N N N N N N 78.050 -16.052 11.309 -0.334 -1.651 -1.087 O23  A1BW5 29 
A1BW5 H141 H1  H 0 0 N N N N N N 80.508 -18.298 14.172 -0.384 2.438  0.658  H141 A1BW5 30 
A1BW5 H111 H2  H 0 0 N N N N N N 81.569 -19.431 9.326  3.768  1.907  -2.067 H111 A1BW5 31 
A1BW5 H121 H3  H 0 0 N N N N N N 79.810 -20.323 11.754 0.871  1.451  -3.103 H121 A1BW5 32 
A1BW5 H123 H4  H 0 0 N N N N N N 78.501 -19.159 11.356 0.140  2.373  -1.768 H123 A1BW5 33 
A1BW5 H122 H5  H 0 0 N N N N N N 79.335 -20.057 10.043 1.633  2.958  -2.541 H122 A1BW5 34 
A1BW5 H013 H6  H 0 0 N N N N N N 83.789 -14.574 4.397  10.428 -1.240 1.808  H013 A1BW5 35 
A1BW5 H011 H7  H 0 0 N N N N N N 83.269 -16.286 4.246  10.134 -0.997 0.069  H011 A1BW5 36 
A1BW5 H012 H8  H 0 0 N N N N N N 82.581 -15.250 5.542  10.154 0.400  1.172  H012 A1BW5 37 
A1BW5 H021 H9  H 0 0 N N N N N N 85.512 -16.108 5.294  8.106  -1.863 1.203  H021 A1BW5 38 
A1BW5 H022 H10 H 0 0 N N N N N N 84.824 -15.071 6.590  8.126  -0.466 2.305  H022 A1BW5 39 
A1BW5 H031 H11 H 0 0 N N N N N N 83.836 -17.907 6.054  7.883  1.065  0.370  H031 A1BW5 40 
A1BW5 H032 H12 H 0 0 N N N N N N 85.200 -17.545 7.166  7.863  -0.332 -0.733 H032 A1BW5 41 
A1BW5 H042 H13 H 0 0 N N N N N N 83.437 -15.769 8.146  5.835  -1.198 0.401  H042 A1BW5 42 
A1BW5 H041 H14 H 0 0 N N N N N N 82.259 -16.929 7.445  5.855  0.199  1.503  H041 A1BW5 43 
A1BW5 H071 H15 H 0 0 N N N N N N 83.128 -15.651 10.584 3.999  -0.737 1.285  H071 A1BW5 44 
A1BW5 H081 H16 H 0 0 N N N N N N 81.323 -15.459 12.252 1.544  -0.802 1.410  H081 A1BW5 45 
A1BW5 H161 H17 H 0 0 N N N N N N 79.581 -18.735 16.487 -2.593 3.459  1.230  H161 A1BW5 46 
A1BW5 H242 H18 H 0 0 N N N N N N 75.289 -15.934 13.757 -2.435 -2.401 -1.839 H242 A1BW5 47 
A1BW5 H241 H19 H 0 0 N N N N N N 75.662 -16.094 12.007 -3.985 -1.624 -1.434 H241 A1BW5 48 
A1BW5 H252 H20 H 0 0 N N N N N N 76.844 -14.013 11.972 -2.212 -3.178 0.505  H252 A1BW5 49 
A1BW5 H251 H21 H 0 0 N N N N N N 75.304 -13.717 12.848 -3.761 -2.401 0.910  H251 A1BW5 50 
A1BW5 H261 H22 H 0 0 N N N N N N 76.565 -14.020 15.015 -4.916 -3.839 -0.748 H261 A1BW5 51 
A1BW5 H262 H23 H 0 0 N N N N N N 78.083 -14.101 14.058 -3.367 -4.616 -1.153 H262 A1BW5 52 
A1BW5 H293 H24 H 0 0 N N N N N N 73.433 -17.143 17.982 -6.846 2.589  2.082  H293 A1BW5 53 
A1BW5 H292 H25 H 0 0 N N N N N N 73.991 -16.442 16.425 -6.945 3.291  0.449  H292 A1BW5 54 
A1BW5 H291 H26 H 0 0 N N N N N N 73.938 -18.224 16.639 -8.204 2.166  1.012  H291 A1BW5 55 
A1BW5 H1   H27 H 0 1 N N N N N N 77.620 -11.908 14.822 -4.585 -4.616 1.531  H1   A1BW5 56 
A1BW5 H271 H28 H 0 0 N N N N N N 77.555 -11.962 13.191 -4.606 -5.893 0.465  H271 A1BW5 57 
A1BW5 H281 H30 H 0 0 N N N N N N 75.579 -17.992 18.299 -6.829 0.480  0.204  H281 A1BW5 58 
# 
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 
A1BW5 C01 C02  SING N N 1  
A1BW5 C02 C03  SING N N 2  
A1BW5 C03 C04  SING N N 3  
A1BW5 C04 O05  SING N N 4  
A1BW5 O05 C06  SING N N 5  
A1BW5 C06 C11  DOUB Y N 6  
A1BW5 C06 C07  SING Y N 7  
A1BW5 C11 C10  SING Y N 8  
A1BW5 C07 C08  DOUB Y N 9  
A1BW5 C10 C12  SING N N 10 
A1BW5 C10 C09  DOUB Y N 11 
A1BW5 O23 C22  DOUB N N 12 
A1BW5 C08 C09  SING Y N 13 
A1BW5 C09 C13  SING N N 14 
A1BW5 C22 C13  SING N N 15 
A1BW5 C22 N21  SING N N 16 
A1BW5 C13 C14  DOUB N N 17 
A1BW5 C25 C24  SING N N 18 
A1BW5 C25 C26  SING N N 19 
A1BW5 C24 N21  SING N N 20 
A1BW5 N21 C20  SING N N 21 
A1BW5 C14 C15  SING N N 22 
A1BW5 N27 C26  SING N N 23 
A1BW5 C20 C15  DOUB Y N 24 
A1BW5 C20 N19  SING Y N 25 
A1BW5 C15 C16  SING Y N 26 
A1BW5 N19 C18  DOUB Y N 27 
A1BW5 C16 N17  DOUB Y N 28 
A1BW5 C18 N17  SING Y N 29 
A1BW5 C18 N28  SING N N 30 
A1BW5 C29 N28  SING N N 31 
A1BW5 C14 H141 SING N N 32 
A1BW5 C11 H111 SING N N 33 
A1BW5 C12 H121 SING N N 34 
A1BW5 C12 H123 SING N N 35 
A1BW5 C12 H122 SING N N 36 
A1BW5 C01 H013 SING N N 37 
A1BW5 C01 H011 SING N N 38 
A1BW5 C01 H012 SING N N 39 
A1BW5 C02 H021 SING N N 40 
A1BW5 C02 H022 SING N N 41 
A1BW5 C03 H031 SING N N 42 
A1BW5 C03 H032 SING N N 43 
A1BW5 C04 H042 SING N N 44 
A1BW5 C04 H041 SING N N 45 
A1BW5 C07 H071 SING N N 46 
A1BW5 C08 H081 SING N N 47 
A1BW5 C16 H161 SING N N 48 
A1BW5 C24 H242 SING N N 49 
A1BW5 C24 H241 SING N N 50 
A1BW5 C25 H252 SING N N 51 
A1BW5 C25 H251 SING N N 52 
A1BW5 C26 H261 SING N N 53 
A1BW5 C26 H262 SING N N 54 
A1BW5 C29 H293 SING N N 55 
A1BW5 C29 H292 SING N N 56 
A1BW5 C29 H291 SING N N 57 
A1BW5 N27 H1   SING N N 58 
A1BW5 N27 H271 SING N N 59 
A1BW5 N28 H281 SING N N 60 
# 
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 
A1BW5 SMILES           ACDLabs              14.52   "CCCCOc1ccc(C2=Cc3cnc(nc3N(CCCN)C2=O)NC)c(C)c1"                                                                                                            
A1BW5 InChI            InChI                1.06    "InChI=1S/C22H29N5O2/c1-4-5-11-29-17-7-8-18(15(2)12-17)19-13-16-14-25-22(24-3)26-20(16)27(21(19)28)10-6-9-23/h7-8,12-14H,4-6,9-11,23H2,1-3H3,(H,24,25,26)" 
A1BW5 InChIKey         InChI                1.06    ODYXWFJFAGROAV-UHFFFAOYSA-N                                                                                                                                
A1BW5 SMILES_CANONICAL CACTVS               3.385   "CCCCOc1ccc(c(C)c1)C2=Cc3cnc(NC)nc3N(CCCN)C2=O"                                                                                                            
A1BW5 SMILES           CACTVS               3.385   "CCCCOc1ccc(c(C)c1)C2=Cc3cnc(NC)nc3N(CCCN)C2=O"                                                                                                            
A1BW5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCCOc1ccc(c(c1)C)C2=Cc3cnc(nc3N(C2=O)CCCN)NC"                                                                                                            
A1BW5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCOc1ccc(c(c1)C)C2=Cc3cnc(nc3N(C2=O)CCCN)NC"                                                                                                            
# 
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 
A1BW5 "SYSTEMATIC NAME" ACDLabs              14.52   "(6M)-8-(3-aminopropyl)-6-(4-butoxy-2-methylphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one" 
A1BW5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "8-(3-azanylpropyl)-6-(4-butoxy-2-methyl-phenyl)-2-(methylamino)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 
A1BW5 "Create component" 2025-02-17 RCSB 
A1BW5 "Initial release"  2025-06-25 RCSB 
# 
