data_A1B14
# 
_chem_comp.id                                    A1B14 
_chem_comp.name                                  "(3S)-1-[(6-chloro-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        337.801 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B14 
_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        7I3O 
_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 
A1B14 N1  N1  N  0 1 N N N N N N 10.017 14.332 22.572 2.109  0.481  -0.269 N1  A1B14 1  
A1B14 C4  C1  C  0 1 N N N N N N 11.258 14.818 23.193 1.964  1.685  0.560  C4  A1B14 2  
A1B14 C5  C2  C  0 1 N N N N N N 9.090  13.575 23.191 1.044  -0.301 -0.538 C5  A1B14 3  
A1B14 C6  C3  C  0 1 N N N N N N 9.227  13.403 24.704 -0.312 0.058  0.014  C6  A1B14 4  
A1B14 C7  C4  C  0 1 N N N N N N 7.081  13.097 25.903 -0.956 -2.234 0.445  C7  A1B14 5  
A1B14 C8  C5  C  0 1 N N N N N N 5.872  12.170 25.893 -2.053 -3.270 0.168  C8  A1B14 6  
A1B14 C10 C6  C  0 1 Y N N N N N 7.226  8.904  25.309 -4.862 -0.985 0.559  C10 A1B14 7  
A1B14 C13 C7  C  0 1 Y N N N N N 9.247  10.498 24.205 -2.907 0.739  -0.370 C13 A1B14 8  
A1B14 C15 C8  C  0 1 N N N N N N 9.815  14.735 21.177 3.436  0.147  -0.804 C15 A1B14 9  
A1B14 CL  CL1 CL 0 0 N N N N N N 10.461 8.385  23.033 -4.594 2.847  -0.529 CL  A1B14 10 
A1B14 C12 C9  C  0 1 Y N N N N N 9.204  9.131  23.984 -4.198 1.193  -0.183 C12 A1B14 11 
A1B14 C11 C10 C  0 1 Y N N N N N 8.207  8.336  24.513 -5.176 0.331  0.281  C11 A1B14 12 
A1B14 C14 C11 C  0 1 Y N N N N N 8.240  11.057 24.989 -2.583 -0.586 -0.093 C14 A1B14 13 
A1B14 C9  C12 C  0 1 Y N N N N N 7.235  10.269 25.535 -3.567 -1.448 0.375  C9  A1B14 14 
A1B14 O2  O1  O  0 1 N N N N N N 6.205  10.807 26.263 -3.289 -2.749 0.669  O2  A1B14 15 
A1B14 N2  N2  N  0 1 N N N N N N 8.229  12.487 25.220 -1.268 -1.011 -0.304 N2  A1B14 16 
A1B14 O1  O2  O  0 1 N N N N N N 8.191  13.016 22.577 1.177  -1.292 -1.223 O1  A1B14 17 
A1B14 C3  C13 C  0 1 N N N N N N 12.477 14.453 22.359 2.977  1.619  1.707  C3  A1B14 18 
A1B14 C2  C14 C  0 1 N N N N N N 12.280 14.832 20.887 4.381  1.418  1.132  C2  A1B14 19 
A1B14 C1  C15 C  0 1 N N S N N N 10.980 14.244 20.313 4.437  0.095  0.356  C1  A1B14 20 
A1B14 C   C16 C  0 1 N N N N N N 10.802 14.622 18.853 5.829  -0.114 -0.182 C   A1B14 21 
A1B14 O   O3  O  0 1 N N N N N N 10.489 15.771 18.523 6.692  0.710  0.032  O   A1B14 22 
A1B14 N   N3  N  0 1 N N N N N N 10.985 13.649 17.980 6.114  -1.218 -0.901 N   A1B14 23 
A1B14 H8  H1  H  0 1 N N N N N N 11.359 14.367 24.191 2.155  2.571  -0.045 H8  A1B14 24 
A1B14 H7  H2  H  0 1 N N N N N N 11.205 15.913 23.289 0.953  1.730  0.965  H7  A1B14 25 
A1B14 H10 H3  H  0 1 N N N N N N 10.228 13.008 24.931 -0.245 0.176  1.095  H10 A1B14 26 
A1B14 H9  H4  H  0 1 N N N N N N 9.100  14.382 25.189 -0.650 0.993  -0.434 H9  A1B14 27 
A1B14 H11 H5  H  0 1 N N N N N N 7.358  13.313 26.945 -0.924 -2.012 1.512  H11 A1B14 28 
A1B14 H12 H6  H  0 1 N N N N N N 6.817  14.035 25.392 0.008  -2.628 0.123  H12 A1B14 29 
A1B14 H13 H7  H  0 1 N N N N N N 5.128  12.556 26.605 -2.135 -3.443 -0.905 H13 A1B14 30 
A1B14 H14 H8  H  0 1 N N N N N N 5.442  12.164 24.881 -1.815 -4.205 0.676  H14 A1B14 31 
A1B14 H15 H9  H  0 1 N N N N N N 6.459  8.285  25.751 -5.628 -1.656 0.920  H15 A1B14 32 
A1B14 H17 H10 H  0 1 N N N N N N 10.033 11.108 23.785 -2.146 1.414  -0.732 H17 A1B14 33 
A1B14 H19 H11 H  0 1 N N N N N N 8.877  14.298 20.804 3.398  -0.824 -1.297 H19 A1B14 34 
A1B14 H18 H12 H  0 1 N N N N N N 9.757  15.832 21.120 3.743  0.909  -1.520 H18 A1B14 35 
A1B14 H16 H13 H  0 1 N N N N N N 8.192  7.276  24.307 -6.186 0.688  0.426  H16 A1B14 36 
A1B14 H6  H14 H  0 1 N N N N N N 12.648 13.369 22.430 2.946  2.550  2.274  H6  A1B14 37 
A1B14 H5  H15 H  0 1 N N N N N N 13.354 14.989 22.752 2.730  0.785  2.364  H5  A1B14 38 
A1B14 H4  H16 H  0 1 N N N N N N 13.131 14.450 20.304 4.617  2.240  0.456  H4  A1B14 39 
A1B14 H3  H17 H  0 1 N N N N N N 12.242 15.928 20.804 5.107  1.395  1.944  H3  A1B14 40 
A1B14 H   H18 H  0 1 N N N N N N 11.032 13.148 20.388 4.175  -0.728 1.020  H   A1B14 41 
A1B14 H1  H19 H  0 1 N N N N N N 10.871 13.826 17.002 5.424  -1.877 -1.073 H1  A1B14 42 
A1B14 H2  H20 H  0 1 N N N N N N 11.238 12.735 18.296 7.010  -1.353 -1.247 H2  A1B14 43 
# 
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 
A1B14 N   C   SING N N 1  
A1B14 O   C   DOUB N N 2  
A1B14 C   C1  SING N N 3  
A1B14 C1  C2  SING N N 4  
A1B14 C2  C3  SING N N 5  
A1B14 C3  C4  SING N N 6  
A1B14 C4  N1  SING N N 7  
A1B14 N1  C5  SING N N 8  
A1B14 O1  C5  DOUB N N 9  
A1B14 C5  C6  SING N N 10 
A1B14 C6  N2  SING N N 11 
A1B14 N2  C7  SING N N 12 
A1B14 C7  C8  SING N N 13 
A1B14 C8  O2  SING N N 14 
A1B14 O2  C9  SING N N 15 
A1B14 C9  C10 SING Y N 16 
A1B14 C10 C11 DOUB Y N 17 
A1B14 C11 C12 SING Y N 18 
A1B14 C12 CL  SING N N 19 
A1B14 C13 C12 DOUB Y N 20 
A1B14 C14 C13 SING Y N 21 
A1B14 C9  C14 DOUB Y N 22 
A1B14 N2  C14 SING N N 23 
A1B14 C15 N1  SING N N 24 
A1B14 C1  C15 SING N N 25 
A1B14 C4  H8  SING N N 26 
A1B14 C4  H7  SING N N 27 
A1B14 C6  H10 SING N N 28 
A1B14 C6  H9  SING N N 29 
A1B14 C7  H11 SING N N 30 
A1B14 C7  H12 SING N N 31 
A1B14 C8  H13 SING N N 32 
A1B14 C8  H14 SING N N 33 
A1B14 C10 H15 SING N N 34 
A1B14 C13 H17 SING N N 35 
A1B14 C15 H19 SING N N 36 
A1B14 C15 H18 SING N N 37 
A1B14 C11 H16 SING N N 38 
A1B14 C3  H6  SING N N 39 
A1B14 C3  H5  SING N N 40 
A1B14 C2  H4  SING N N 41 
A1B14 C2  H3  SING N N 42 
A1B14 C1  H   SING N N 43 
A1B14 N   H1  SING N N 44 
A1B14 N   H2  SING N N 45 
# 
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 
A1B14 SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)CN1CCOc2ccc(Cl)cc21"                                                                                                    
A1B14 InChI            InChI                1.06    "InChI=1S/C16H20ClN3O3/c17-12-3-4-14-13(8-12)19(6-7-23-14)10-15(21)20-5-1-2-11(9-20)16(18)22/h3-4,8,11H,1-2,5-7,9-10H2,(H2,18,22)/t11-/m0/s1" 
A1B14 InChIKey         InChI                1.06    IOHMNWTYJRXITL-NSHDSACASA-N                                                                                                                   
A1B14 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)CN2CCOc3ccc(Cl)cc23"                                                                                                
A1B14 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)CN2CCOc3ccc(Cl)cc23"                                                                                                 
A1B14 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1Cl)N(CCO2)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                             
A1B14 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1Cl)N(CCO2)CC(=O)N3CCCC(C3)C(=O)N"                                                                                                  
# 
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 
A1B14 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(6-chloro-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxamide"        
A1B14 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(6-chloranyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanoyl]piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B14 "Create component" 2025-03-21 RCSB 
A1B14 "Initial release"  2025-04-02 RCSB 
# 
