data_A1BV1
# 
_chem_comp.id                                    A1BV1 
_chem_comp.name                                  "(6M)-8-[2-(2-aminoethoxy)ethyl]-6-[2-chloro-3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 Cl F N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-03 
_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                        488.942 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BV1 
_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        9N48 
_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 
A1BV1 N3   N1  N  0 1 N N N N N N 9.861  -12.080 -21.070 -5.848 -1.581 0.080  N3   A1BV1 1  
A1BV1 C4   C1  C  0 1 Y N N N N N 8.741  -11.825 -20.308 -4.482 -1.485 -0.103 C4   A1BV1 2  
A1BV1 C6   C2  C  0 1 Y N N N N N 6.529  -11.211 -20.235 -2.576 -2.323 -1.095 C6   A1BV1 3  
A1BV1 C7   C3  C  0 1 Y N N N N N 6.561  -11.285 -18.838 -1.832 -1.312 -0.468 C7   A1BV1 4  
A1BV1 C8   C4  C  0 1 N N N N N N 5.420  -10.984 -18.054 -0.435 -1.207 -0.656 C8   A1BV1 5  
A1BV1 C10  C5  C  0 1 N N N N N N 6.789  -11.468 -16.094 -0.487 0.735  0.833  C10  A1BV1 6  
A1BV1 N12  N2  N  0 1 N N N N N N 7.861  -11.733 -16.863 -1.818 0.610  0.994  N12  A1BV1 7  
A1BV1 C13  C6  C  0 1 Y N N N N N 7.777  -11.640 -18.227 -2.509 -0.393 0.363  C13  A1BV1 8  
A1BV1 C15  C7  C  0 1 N N N N N N 9.114  -12.149 -16.225 -2.536 1.555  1.853  C15  A1BV1 9  
A1BV1 C21  C8  C  0 1 Y N N N N N 4.382  -10.702 -15.820 1.710  -0.064 -0.199 C21  A1BV1 10 
A1BV1 C22  C9  C  0 1 Y N N N N N 4.011  -9.356  -15.714 2.225  0.450  -1.388 C22  A1BV1 11 
A1BV1 C24  C10 C  0 1 Y N N N N N 2.209  -9.962  -14.236 4.451  0.205  -0.528 C24  A1BV1 12 
A1BV1 C26  C11 C  0 1 Y N N N N N 3.639  -11.674 -15.142 2.577  -0.444 0.827  C26  A1BV1 13 
A1BV1 C1   C12 C  0 1 N N N N N N 11.845 -11.013 -20.148 -8.084 -2.524 -0.222 C1   A1BV1 14 
A1BV1 C16  C13 C  0 1 N N N N N N 10.109 -10.981 -16.169 -3.004 2.749  1.018  C16  A1BV1 15 
A1BV1 C18  C14 C  0 1 N N N N N N 10.477 -8.767  -15.349 -4.468 3.352  -0.781 C18  A1BV1 16 
A1BV1 C19  C15 C  0 1 N N N N N N 9.921  -7.778  -14.326 -5.482 2.770  -1.768 C19  A1BV1 17 
A1BV1 C2   C16 C  0 1 N N N N N N 11.128 -12.342 -20.388 -6.604 -2.642 -0.591 C2   A1BV1 18 
A1BV1 C23  C17 C  0 1 Y N N N N N 2.940  -8.984  -14.917 3.588  0.583  -1.549 C23  A1BV1 19 
A1BV1 C25  C18 C  0 1 Y N N N N N 2.568  -11.302 -14.342 3.942  -0.309 0.661  C25  A1BV1 20 
A1BV1 C30  C19 C  0 1 N N N N N N 0.008  -8.773  -13.961 6.597  1.540  -0.333 C30  A1BV1 21 
A1BV1 C31  C20 C  0 1 N N N N N N -1.091 -8.770  -12.866 8.074  1.088  -0.278 C31  A1BV1 22 
A1BV1 C32  C21 C  0 1 N N N N N N -0.326 -9.273  -11.621 8.066  -0.128 -1.233 C32  A1BV1 23 
A1BV1 C33  C22 C  0 1 N N N N N N 0.967  -9.860  -12.128 6.633  -0.611 -1.208 C33  A1BV1 24 
A1BV1 C9   C23 C  0 1 N N N N N N 5.526  -11.051 -16.690 0.246  -0.202 -0.022 C9   A1BV1 25 
A1BV1 F28  F1  F  0 1 N N N N N N 1.862  -12.248 -13.673 4.783  -0.676 1.653  F28  A1BV1 26 
A1BV1 N14  N3  N  0 1 Y N N N N N 8.830  -11.898 -18.993 -3.823 -0.517 0.514  N14  A1BV1 27 
A1BV1 N20  N4  N  0 1 N N N N N N 9.742  -8.472  -13.033 -6.648 2.265  -1.031 N20  A1BV1 28 
A1BV1 N29  N5  N  0 1 N N N N N N 1.119  -9.586  -13.438 5.834  0.340  -0.695 N29  A1BV1 29 
A1BV1 N5   N6  N  0 1 Y N N N N N 7.621  -11.483 -20.919 -3.878 -2.371 -0.887 N5   A1BV1 30 
A1BV1 O11  O1  O  0 1 N N N N N N 6.861  -11.572 -14.886 0.111  1.632  1.401  O11  A1BV1 31 
A1BV1 O17  O2  O  0 1 N N N N N N 9.542  -9.844  -15.499 -3.964 2.309  0.055  O17  A1BV1 32 
A1BV1 O34  O3  O  0 1 N N N N N N 1.733  -10.509 -11.447 6.259  -1.698 -1.595 O34  A1BV1 33 
A1BV1 CL27 CL1 CL 0 0 N N N N N N 4.071  -13.349 -15.262 1.941  -1.085 2.310  CL27 A1BV1 34 
A1BV1 H1   H1  H  0 1 N N N N N N 10.003 -11.285 -21.660 -6.305 -0.948 0.655  H1   A1BV1 35 
A1BV1 H2   H2  H  0 1 N N N N N N 5.619  -10.934 -20.746 -2.093 -3.045 -1.738 H2   A1BV1 36 
A1BV1 H3   H3  H  0 1 N N N N N N 4.487  -10.708 -18.522 0.087  -1.908 -1.290 H3   A1BV1 37 
A1BV1 H4   H4  H  0 1 N N N N N N 8.902  -12.492 -15.202 -3.400 1.060  2.296  H4   A1BV1 38 
A1BV1 H5   H5  H  0 1 N N N N N N 9.557  -12.973 -16.803 -1.872 1.904  2.644  H5   A1BV1 39 
A1BV1 H6   H6  H  0 1 N N N N N N 4.563  -8.603  -16.257 1.556  0.744  -2.184 H6   A1BV1 40 
A1BV1 H7   H7  H  0 1 N N N N N N 12.800 -11.199 -19.635 -8.461 -1.552 -0.541 H7   A1BV1 41 
A1BV1 H8   H8  H  0 1 N N N N N N 12.037 -10.520 -21.113 -8.647 -3.313 -0.721 H8   A1BV1 42 
A1BV1 H9   H9  H  0 1 N N N N N N 11.214 -10.363 -19.524 -8.199 -2.622 0.857  H9   A1BV1 43 
A1BV1 H10  H10 H  0 1 N N N N N N 11.010 -11.304 -15.627 -3.460 3.493  1.672  H10  A1BV1 44 
A1BV1 H11  H11 H  0 1 N N N N N N 10.382 -10.693 -17.195 -2.150 3.191  0.505  H11  A1BV1 45 
A1BV1 H12  H12 H  0 1 N N N N N N 11.442 -9.160  -14.997 -3.645 3.806  -1.332 H12  A1BV1 46 
A1BV1 H13  H13 H  0 1 N N N N N N 10.617 -8.261  -16.315 -4.954 4.109  -0.165 H13  A1BV1 47 
A1BV1 H14  H14 H  0 1 N N N N N N 10.625 -6.942  -14.201 -5.800 3.547  -2.463 H14  A1BV1 48 
A1BV1 H15  H15 H  0 1 N N N N N N 8.952  -7.393  -14.675 -5.021 1.953  -2.323 H15  A1BV1 49 
A1BV1 H16  H16 H  0 1 N N N N N N 10.934 -12.836 -19.425 -6.489 -2.543 -1.670 H16  A1BV1 50 
A1BV1 H17  H17 H  0 1 N N N N N N 11.756 -12.993 -21.014 -6.227 -3.614 -0.272 H17  A1BV1 51 
A1BV1 H18  H18 H  0 1 N N N N N N 2.671  -7.942  -14.822 3.986  0.982  -2.471 H18  A1BV1 52 
A1BV1 H19  H19 H  0 1 N N N N N N 0.349  -7.746  -14.159 6.280  1.910  0.642  H19  A1BV1 53 
A1BV1 H20  H20 H  0 1 N N N N N N -0.382 -9.215  -14.889 6.468  2.313  -1.091 H20  A1BV1 54 
A1BV1 H21  H21 H  0 1 N N N N N N -1.489 -7.757  -12.705 8.735  1.871  -0.649 H21  A1BV1 55 
A1BV1 H22  H22 H  0 1 N N N N N N -1.915 -9.450  -13.128 8.353  0.789  0.732  H22  A1BV1 56 
A1BV1 H23  H23 H  0 1 N N N N N N -0.122 -8.437  -10.936 8.349  0.176  -2.240 H23  A1BV1 57 
A1BV1 H24  H24 H  0 1 N N N N N N -0.914 -10.041 -11.097 8.738  -0.905 -0.867 H24  A1BV1 58 
A1BV1 H25  H25 H  0 1 N N N N N N 9.378  -7.831  -12.358 -7.055 2.989  -0.458 H25  A1BV1 59 
A1BV1 H26  H26 H  0 1 N N N N N N 9.103  -9.232  -13.149 -7.333 1.875  -1.661 H26  A1BV1 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 
A1BV1 N3   C2  SING N N 1  
A1BV1 N3   C4  SING N N 2  
A1BV1 N5   C4  DOUB Y N 3  
A1BV1 N5   C6  SING Y N 4  
A1BV1 C2   C1  SING N N 5  
A1BV1 C4   N14 SING Y N 6  
A1BV1 C6   C7  DOUB Y N 7  
A1BV1 N14  C13 DOUB Y N 8  
A1BV1 C7   C13 SING Y N 9  
A1BV1 C7   C8  SING N N 10 
A1BV1 C13  N12 SING N N 11 
A1BV1 C8   C9  DOUB N N 12 
A1BV1 N12  C15 SING N N 13 
A1BV1 N12  C10 SING N N 14 
A1BV1 C9   C10 SING N N 15 
A1BV1 C9   C21 SING N N 16 
A1BV1 C15  C16 SING N N 17 
A1BV1 C16  O17 SING N N 18 
A1BV1 C10  O11 DOUB N N 19 
A1BV1 C21  C22 DOUB Y N 20 
A1BV1 C21  C26 SING Y N 21 
A1BV1 C22  C23 SING Y N 22 
A1BV1 O17  C18 SING N N 23 
A1BV1 C18  C19 SING N N 24 
A1BV1 CL27 C26 SING N N 25 
A1BV1 C26  C25 DOUB Y N 26 
A1BV1 C23  C24 DOUB Y N 27 
A1BV1 C25  C24 SING Y N 28 
A1BV1 C25  F28 SING N N 29 
A1BV1 C19  N20 SING N N 30 
A1BV1 C24  N29 SING N N 31 
A1BV1 C30  N29 SING N N 32 
A1BV1 C30  C31 SING N N 33 
A1BV1 N29  C33 SING N N 34 
A1BV1 C31  C32 SING N N 35 
A1BV1 C33  C32 SING N N 36 
A1BV1 C33  O34 DOUB N N 37 
A1BV1 N3   H1  SING N N 38 
A1BV1 C6   H2  SING N N 39 
A1BV1 C8   H3  SING N N 40 
A1BV1 C15  H4  SING N N 41 
A1BV1 C15  H5  SING N N 42 
A1BV1 C22  H6  SING N N 43 
A1BV1 C1   H7  SING N N 44 
A1BV1 C1   H8  SING N N 45 
A1BV1 C1   H9  SING N N 46 
A1BV1 C16  H10 SING N N 47 
A1BV1 C16  H11 SING N N 48 
A1BV1 C18  H12 SING N N 49 
A1BV1 C18  H13 SING N N 50 
A1BV1 C19  H14 SING N N 51 
A1BV1 C19  H15 SING N N 52 
A1BV1 C2   H16 SING N N 53 
A1BV1 C2   H17 SING N N 54 
A1BV1 C23  H18 SING N N 55 
A1BV1 C30  H19 SING N N 56 
A1BV1 C30  H20 SING N N 57 
A1BV1 C31  H21 SING N N 58 
A1BV1 C31  H22 SING N N 59 
A1BV1 C32  H23 SING N N 60 
A1BV1 C32  H24 SING N N 61 
A1BV1 N20  H25 SING N N 62 
A1BV1 N20  H26 SING N N 63 
# 
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 
A1BV1 SMILES           ACDLabs              14.52   "O=C1CCCN1c1ccc(C2=Cc3cnc(nc3N(CCOCCN)C2=O)NCC)c(Cl)c1F"                                                                                                                      
A1BV1 InChI            InChI                1.06    "InChI=1S/C23H26ClFN6O3/c1-2-27-23-28-13-14-12-16(22(33)31(21(14)29-23)9-11-34-10-7-26)15-5-6-17(20(25)19(15)24)30-8-3-4-18(30)32/h5-6,12-13H,2-4,7-11,26H2,1H3,(H,27,28,29)" 
A1BV1 InChIKey         InChI                1.06    KFVPRGMMTHBEBX-UHFFFAOYSA-N                                                                                                                                                   
A1BV1 SMILES_CANONICAL CACTVS               3.385   "CCNc1ncc2C=C(C(=O)N(CCOCCN)c2n1)c3ccc(N4CCCC4=O)c(F)c3Cl"                                                                                                                    
A1BV1 SMILES           CACTVS               3.385   "CCNc1ncc2C=C(C(=O)N(CCOCCN)c2n1)c3ccc(N4CCCC4=O)c(F)c3Cl"                                                                                                                    
A1BV1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(c(c3Cl)F)N4CCCC4=O)CCOCCN"                                                                                                                  
A1BV1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(c(c3Cl)F)N4CCCC4=O)CCOCCN"                                                                                                                  
# 
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 
A1BV1 "SYSTEMATIC NAME" ACDLabs              14.52   "(6M)-8-[2-(2-aminoethoxy)ethyl]-6-[2-chloro-3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one"         
A1BV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "8-[2-(2-azanylethoxy)ethyl]-6-[2-chloranyl-3-fluoranyl-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-2-(ethylamino)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 
A1BV1 "Create component" 2025-02-03 RCSB 
A1BV1 "Initial release"  2025-06-25 RCSB 
# 
