data_A1BV3
# 
_chem_comp.id                                    A1BV3 
_chem_comp.name                                  "N-(6-amino-5-methylpyridin-3-yl)-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 F N5 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                    2025-03-07 
_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                        441.499 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BV3 
_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        9N3P 
_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 
A1BV3 C4  C1  C 0 1 N N N N N N 25.012 -51.203 -8.741  -3.780 -2.661 -0.416 C4  A1BV3 1  
A1BV3 C7  C2  C 0 1 N N N N N N 23.444 -49.337 -8.909  -2.934 -0.373 -0.622 C7  A1BV3 2  
A1BV3 C8  C3  C 0 1 N N S N N N 21.941 -49.392 -9.245  -2.167 0.326  0.507  C8  A1BV3 3  
A1BV3 C10 C4  C 0 1 N N N N N N 22.440 -50.914 -11.196 -0.587 -1.644 0.655  C10 A1BV3 4  
A1BV3 C13 C5  C 0 1 N N N N N N 21.094 -48.894 -11.498 0.260  0.643  0.449  C13 A1BV3 5  
A1BV3 C15 C6  C 0 1 N N N N N N 20.436 -47.660 -10.974 1.641  0.094  0.298  C15 A1BV3 6  
A1BV3 C21 C7  C 0 1 Y N N N N N 19.736 -42.708 -10.002 6.511  -0.483 -0.390 C21 A1BV3 7  
A1BV3 C24 C8  C 0 1 N N N N N N 21.916 -41.649 -10.666 6.123  -2.585 0.938  C24 A1BV3 8  
A1BV3 C26 C9  C 0 1 Y N N N N N 21.232 -50.435 -8.414  -2.140 1.812  0.256  C26 A1BV3 9  
A1BV3 C28 C10 C 0 1 Y N N N N N 19.273 -51.744 -7.974  -2.633 4.044  0.968  C28 A1BV3 10 
A1BV3 C1  C11 C 0 1 N N N N N N 25.006 -53.673 -9.025  -6.186 -3.257 -0.507 C1  A1BV3 11 
A1BV3 C11 C12 C 0 1 N N R N N N 23.945 -50.816 -10.921 -1.354 -2.344 -0.474 C11 A1BV3 12 
A1BV3 C12 C13 C 0 1 N N N N N N 24.562 -49.734 -11.811 -1.381 -3.852 -0.218 C12 A1BV3 13 
A1BV3 C18 C14 C 0 1 Y N N N N N 20.585 -45.192 -10.785 3.990  0.422  0.110  C18 A1BV3 14 
A1BV3 C19 C15 C 0 1 Y N N N N N 19.325 -44.963 -10.247 4.897  1.147  -0.649 C19 A1BV3 15 
A1BV3 C2  C16 C 0 1 N N N N N N 25.767 -52.376 -9.313  -5.182 -2.108 -0.388 C2  A1BV3 16 
A1BV3 C23 C17 C 0 1 Y N N N N N 21.014 -42.848 -10.529 5.657  -1.262 0.385  C23 A1BV3 17 
A1BV3 C25 C18 C 0 1 Y N N N N N 21.445 -44.100 -10.925 4.377  -0.808 0.642  C25 A1BV3 18 
A1BV3 C27 C19 C 0 1 Y N N N N N 19.933 -50.793 -8.728  -2.657 2.681  1.198  C27 A1BV3 19 
A1BV3 C29 C20 C 0 1 Y N N N N N 19.911 -52.339 -6.899  -2.091 4.538  -0.206 C29 A1BV3 20 
A1BV3 C3  C21 C 0 1 N N N N N N 27.144 -52.450 -8.650  -5.412 -1.366 0.930  C3  A1BV3 21 
A1BV3 C31 C22 C 0 1 Y N N N N N 21.211 -51.980 -6.582  -1.567 3.667  -1.146 C31 A1BV3 22 
A1BV3 C32 C23 C 0 1 Y N N N N N 21.869 -51.028 -7.339  -1.592 2.305  -0.914 C32 A1BV3 23 
A1BV3 F30 F1  F 0 1 N N N N N N 19.266 -53.268 -6.162  -2.072 5.870  -0.434 F30 A1BV3 24 
A1BV3 N17 N1  N 0 1 N N N N N N 21.038 -46.462 -11.190 2.704  0.921  0.345  N17 A1BV3 25 
A1BV3 N20 N2  N 0 1 Y N N N N N 18.942 -43.757 -9.879  6.111  0.683  -0.874 N20 A1BV3 26 
A1BV3 N22 N3  N 0 1 N N N N N N 19.288 -41.453 -9.599  7.802  -0.931 -0.654 N22 A1BV3 27 
A1BV3 N6  N4  N 0 1 N N N N N N 24.160 -50.480 -9.502  -2.728 -1.823 -0.501 N6  A1BV3 28 
A1BV3 N9  N5  N 0 1 N N N N N N 21.794 -49.702 -10.675 -0.792 -0.194 0.534  N9  A1BV3 29 
A1BV3 O14 O1  O 0 1 N N N N N N 20.993 -49.174 -12.674 0.086  1.843  0.496  O14 A1BV3 30 
A1BV3 O16 O2  O 0 1 N N N N N N 19.386 -47.778 -10.372 1.806  -1.097 0.133  O16 A1BV3 31 
A1BV3 O5  O3  O 0 1 N N N N N N 25.177 -50.903 -7.577  -3.599 -3.858 -0.356 O5  A1BV3 32 
A1BV3 H40 H1  H 0 1 N N N N N N 23.569 -49.362 -7.816  -3.996 -0.146 -0.537 H40 A1BV3 33 
A1BV3 H41 H2  H 0 1 N N N N N N 23.867 -48.402 -9.306  -2.561 -0.027 -1.586 H41 A1BV3 34 
A1BV3 H42 H3  H 0 1 N N N N N N 21.499 -48.407 -9.036  -2.653 0.123  1.461  H42 A1BV3 35 
A1BV3 H43 H4  H 0 1 N N N N N N 22.027 -51.801 -10.693 -0.961 -1.988 1.620  H43 A1BV3 36 
A1BV3 H44 H5  H 0 1 N N N N N N 22.265 -50.992 -12.279 0.476  -1.874 0.572  H44 A1BV3 37 
A1BV3 H53 H6  H 0 1 N N N N N N 22.509 -41.529 -9.748  6.572  -2.431 1.918  H53 A1BV3 38 
A1BV3 H54 H7  H 0 1 N N N N N N 22.591 -41.794 -11.522 5.272  -3.259 1.030  H54 A1BV3 39 
A1BV3 H55 H8  H 0 1 N N N N N N 21.306 -40.748 -10.828 6.861  -3.020 0.264  H55 A1BV3 40 
A1BV3 H58 H9  H 0 1 N N N N N N 18.260 -52.023 -8.223  -3.042 4.723  1.702  H58 A1BV3 41 
A1BV3 H35 H10 H 0 1 N N N N N N 24.014 -53.629 -9.498  -7.200 -2.858 -0.487 H35 A1BV3 42 
A1BV3 H33 H11 H 0 1 N N N N N N 25.569 -54.526 -9.432  -6.022 -3.786 -1.446 H33 A1BV3 43 
A1BV3 H34 H12 H 0 1 N N N N N N 24.889 -53.796 -7.938  -6.050 -3.946 0.326  H34 A1BV3 44 
A1BV3 H45 H13 H 0 1 N N N N N N 24.416 -51.783 -11.151 -0.865 -2.143 -1.427 H45 A1BV3 45 
A1BV3 H46 H14 H 0 1 N N N N N N 24.398 -49.991 -12.868 -1.948 -4.057 0.690  H46 A1BV3 46 
A1BV3 H48 H15 H 0 1 N N N N N N 24.089 -48.765 -11.591 -1.853 -4.355 -1.062 H48 A1BV3 47 
A1BV3 H47 H16 H 0 1 N N N N N N 25.642 -49.668 -11.613 -0.361 -4.219 -0.101 H47 A1BV3 48 
A1BV3 H50 H17 H 0 1 N N N N N N 18.644 -45.792 -10.128 4.604  2.100  -1.064 H50 A1BV3 49 
A1BV3 H36 H18 H 0 1 N N N N N N 25.886 -52.251 -10.399 -5.318 -1.419 -1.222 H36 A1BV3 50 
A1BV3 H56 H19 H 0 1 N N N N N N 22.434 -44.233 -11.338 3.693  -1.392 1.240  H56 A1BV3 51 
A1BV3 H57 H20 H 0 1 N N N N N N 19.434 -50.328 -9.565  -3.080 2.296  2.114  H57 A1BV3 52 
A1BV3 H38 H21 H 0 1 N N N N N N 27.699 -51.522 -8.851  -5.187 -2.030 1.765  H38 A1BV3 53 
A1BV3 H37 H22 H 0 1 N N N N N N 27.022 -52.576 -7.564  -4.760 -0.493 0.974  H37 A1BV3 54 
A1BV3 H39 H23 H 0 1 N N N N N N 27.702 -53.306 -9.058  -6.452 -1.045 0.990  H39 A1BV3 55 
A1BV3 H59 H24 H 0 1 N N N N N N 21.710 -52.443 -5.744  -1.144 4.051  -2.062 H59 A1BV3 56 
A1BV3 H60 H25 H 0 1 N N N N N N 22.882 -50.747 -7.090  -1.184 1.625  -1.647 H60 A1BV3 57 
A1BV3 H49 H26 H 0 1 N N N N N N 21.901 -46.484 -11.694 2.577  1.863  0.541  H49 A1BV3 58 
A1BV3 H51 H27 H 0 1 N N N N N N 18.356 -41.529 -9.246  8.102  -1.782 -0.298 H51 A1BV3 59 
A1BV3 H52 H28 H 0 1 N N N N N N 19.888 -41.099 -8.882  8.401  -0.392 -1.193 H52 A1BV3 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 
A1BV3 C1  C2  SING N N 1  
A1BV3 C2  C3  SING N N 2  
A1BV3 C2  C4  SING N N 3  
A1BV3 C4  O5  DOUB N N 4  
A1BV3 C4  N6  SING N N 5  
A1BV3 N6  C7  SING N N 6  
A1BV3 N6  C11 SING N N 7  
A1BV3 C7  C8  SING N N 8  
A1BV3 C8  N9  SING N N 9  
A1BV3 C8  C26 SING N N 10 
A1BV3 N9  C10 SING N N 11 
A1BV3 N9  C13 SING N N 12 
A1BV3 C10 C11 SING N N 13 
A1BV3 C11 C12 SING N N 14 
A1BV3 C13 O14 DOUB N N 15 
A1BV3 C13 C15 SING N N 16 
A1BV3 C15 O16 DOUB N N 17 
A1BV3 C15 N17 SING N N 18 
A1BV3 N17 C18 SING N N 19 
A1BV3 C18 C19 DOUB Y N 20 
A1BV3 C18 C25 SING Y N 21 
A1BV3 C19 N20 SING Y N 22 
A1BV3 N20 C21 DOUB Y N 23 
A1BV3 C21 N22 SING N N 24 
A1BV3 C21 C23 SING Y N 25 
A1BV3 C23 C24 SING N N 26 
A1BV3 C23 C25 DOUB Y N 27 
A1BV3 C26 C27 DOUB Y N 28 
A1BV3 C26 C32 SING Y N 29 
A1BV3 C27 C28 SING Y N 30 
A1BV3 C28 C29 DOUB Y N 31 
A1BV3 C29 F30 SING N N 32 
A1BV3 C29 C31 SING Y N 33 
A1BV3 C31 C32 DOUB Y N 34 
A1BV3 C7  H40 SING N N 35 
A1BV3 C7  H41 SING N N 36 
A1BV3 C8  H42 SING N N 37 
A1BV3 C10 H43 SING N N 38 
A1BV3 C10 H44 SING N N 39 
A1BV3 C24 H53 SING N N 40 
A1BV3 C24 H54 SING N N 41 
A1BV3 C24 H55 SING N N 42 
A1BV3 C28 H58 SING N N 43 
A1BV3 C1  H35 SING N N 44 
A1BV3 C1  H33 SING N N 45 
A1BV3 C1  H34 SING N N 46 
A1BV3 C11 H45 SING N N 47 
A1BV3 C12 H46 SING N N 48 
A1BV3 C12 H48 SING N N 49 
A1BV3 C12 H47 SING N N 50 
A1BV3 C19 H50 SING N N 51 
A1BV3 C2  H36 SING N N 52 
A1BV3 C25 H56 SING N N 53 
A1BV3 C27 H57 SING N N 54 
A1BV3 C3  H38 SING N N 55 
A1BV3 C3  H37 SING N N 56 
A1BV3 C3  H39 SING N N 57 
A1BV3 C31 H59 SING N N 58 
A1BV3 C32 H60 SING N N 59 
A1BV3 N17 H49 SING N N 60 
A1BV3 N22 H51 SING N N 61 
A1BV3 N22 H52 SING N N 62 
# 
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 
A1BV3 SMILES           ACDLabs              14.52   "O=C(C(C)C)N1CC(c2ccc(F)cc2)N(CC1C)C(=O)C(=O)Nc1cc(C)c(N)nc1"                                                                                                                            
A1BV3 InChI            InChI                1.06    "InChI=1S/C23H28FN5O3/c1-13(2)22(31)28-12-19(16-5-7-17(24)8-6-16)29(11-15(28)4)23(32)21(30)27-18-9-14(3)20(25)26-10-18/h5-10,13,15,19H,11-12H2,1-4H3,(H2,25,26)(H,27,30)/t15-,19-/m1/s1" 
A1BV3 InChIKey         InChI                1.06    ILSGAYFBQMGHPJ-DNVCBOLYSA-N                                                                                                                                                              
A1BV3 SMILES_CANONICAL CACTVS               3.385   "CC(C)C(=O)N1C[C@@H](N(C[C@H]1C)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc(F)cc3"                                                                                                                   
A1BV3 SMILES           CACTVS               3.385   "CC(C)C(=O)N1C[CH](N(C[CH]1C)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc(F)cc3"                                                                                                                      
A1BV3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](N(C[C@@H]2c3ccc(cc3)F)C(=O)C(C)C)C"                                                                                                                     
A1BV3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cnc1N)NC(=O)C(=O)N2CC(N(CC2c3ccc(cc3)F)C(=O)C(C)C)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 
A1BV3 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(6-amino-5-methylpyridin-3-yl)-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide"                        
A1BV3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(6-azanyl-5-methyl-pyridin-3-yl)-2-[(2~{S},5~{R})-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxidanylidene-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BV3 "Create component" 2025-02-03 RCSB 
A1BV3 "Modify name"      2025-02-25 RCSB 
A1BV3 "Initial release"  2025-03-12 RCSB 
# 
