data_A1B4O
# 
_chem_comp.id                                    A1B4O 
_chem_comp.name                                  "(3S)-1-[(2S)-2-(3-chloro-6-fluoropyridin-2-yl)propanoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 Cl F N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_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                        313.755 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4O 
_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        7I5Z 
_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 
A1B4O N1  N1  N  0 1 N N N N N N 23.705 13.741 14.979 5.727  -0.478 1.541  N1  A1B4O 1  
A1B4O C4  C1  C  0 1 N N N N N N 23.037 14.549 10.369 2.645  2.106  -0.287 C4  A1B4O 2  
A1B4O C5  C2  C  0 1 N N N N N N 23.009 15.011 11.825 3.901  1.253  -0.094 C5  A1B4O 3  
A1B4O C6  C3  C  0 1 N N S N N N 24.043 14.219 12.636 3.513  -0.101 0.504  C6  A1B4O 4  
A1B4O C7  C4  C  0 1 N N N N N N 24.071 14.656 14.089 4.754  -0.928 0.724  C7  A1B4O 5  
A1B4O C8  C5  C  0 1 N N N N N N 25.446 14.349 12.035 2.576  -0.832 -0.463 C8  A1B4O 6  
A1B4O C10 C6  C  0 1 Y N N N N N 28.220 9.878  7.309  -3.761 -1.593 0.233  C10 A1B4O 7  
A1B4O C13 C7  C  0 1 Y N N N N N 26.119 10.184 8.923  -2.875 0.961  0.545  C13 A1B4O 8  
A1B4O CL  CL1 CL 0 0 N N N N N N 24.724 10.399 9.938  -2.267 2.578  0.716  CL  A1B4O 9  
A1B4O C12 C8  C  0 1 Y N N N N N 26.547 8.903  8.611  -4.013 0.562  1.233  C12 A1B4O 10 
A1B4O C11 C9  C  0 1 Y N N N N N 27.631 8.731  7.772  -4.463 -0.737 1.066  C11 A1B4O 11 
A1B4O F   F1  F  0 1 N N N N N N 29.277 9.785  6.470  -4.192 -2.862 0.063  F   A1B4O 12 
A1B4O N2  N2  N  0 1 Y N N N N N 27.858 11.109 7.600  -2.680 -1.179 -0.401 N2  A1B4O 13 
A1B4O C9  C10 C  0 1 Y N N N N N 26.791 11.272 8.399  -2.227 0.052  -0.270 C9  A1B4O 14 
A1B4O C1  C11 C  0 1 N N S N N N 26.300 12.687 8.676  -0.987 0.474  -1.016 C1  A1B4O 15 
A1B4O C   C12 C  0 1 N N N N N N 27.117 13.744 7.931  -1.221 0.319  -2.521 C   A1B4O 16 
A1B4O C2  C13 C  0 1 N N N N N N 26.311 12.998 10.165 0.172  -0.393 -0.596 C2  A1B4O 17 
A1B4O O   O1  O  0 1 N N N N N N 27.106 12.459 10.907 -0.033 -1.482 -0.104 O   A1B4O 18 
A1B4O N   N3  N  0 1 N N N N N N 25.434 13.931 10.627 1.436  0.043  -0.768 N   A1B4O 19 
A1B4O O1  O2  O  0 1 N N N N N N 24.476 15.781 14.412 4.876  -1.997 0.166  O1  A1B4O 20 
A1B4O C3  C14 C  0 1 N N N N N N 24.442 14.642 9.798  1.699  1.400  -1.263 C3  A1B4O 21 
A1B4O H11 H1  H  0 1 N N N N N N 23.750 13.948 15.956 5.629  0.377  1.988  H11 A1B4O 22 
A1B4O H12 H2  H  0 1 N N N N N N 23.384 12.845 14.672 6.523  -1.012 1.686  H12 A1B4O 23 
A1B4O H7  H3  H  0 1 N N N N N N 22.364 15.186 9.776  2.145  2.240  0.672  H7  A1B4O 24 
A1B4O H8  H4  H  0 1 N N N N N N 22.695 13.505 10.316 2.925  3.079  -0.691 H8  A1B4O 25 
A1B4O H9  H5  H  0 1 N N N N N N 23.249 16.083 11.874 4.387  1.099  -1.057 H9  A1B4O 26 
A1B4O H10 H6  H  0 1 N N N N N N 22.006 14.840 12.244 4.588  1.765  0.581  H10 A1B4O 27 
A1B4O H1  H7  H  0 1 N N N N N N 23.757 13.157 12.603 3.005  0.054  1.456  H1  A1B4O 28 
A1B4O H13 H8  H  0 1 N N N N N N 25.774 15.397 12.100 3.112  -1.068 -1.382 H13 A1B4O 29 
A1B4O H14 H9  H  0 1 N N N N N N 26.143 13.711 12.598 2.218  -1.751 0.000  H14 A1B4O 30 
A1B4O H16 H10 H  0 1 N N N N N N 26.036 8.045  9.021  -4.535 1.249  1.883  H16 A1B4O 31 
A1B4O H15 H11 H  0 1 N N N N N N 27.992 7.751  7.498  -5.350 -1.079 1.579  H15 A1B4O 32 
A1B4O H   H12 H  0 1 N N N N N N 25.260 12.758 8.324  -0.763 1.516  -0.789 H   A1B4O 33 
A1B4O H4  H13 H  0 1 N N N N N N 27.111 13.521 6.854  -0.353 0.693  -3.063 H4  A1B4O 34 
A1B4O H3  H14 H  0 1 N N N N N N 26.675 14.737 8.103  -1.372 -0.734 -2.758 H3  A1B4O 35 
A1B4O H2  H15 H  0 1 N N N N N N 28.153 13.735 8.301  -2.104 0.888  -2.812 H2  A1B4O 36 
A1B4O H5  H16 H  0 1 N N N N N N 24.729 15.702 9.736  0.762  1.954  -1.328 H5  A1B4O 37 
A1B4O H6  H17 H  0 1 N N N N N N 24.444 14.202 8.790  2.163  1.347  -2.248 H6  A1B4O 38 
# 
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 
A1B4O C   C1  SING N N 1  
A1B4O C2  C1  SING N N 2  
A1B4O O   C2  DOUB N N 3  
A1B4O N   C2  SING N N 4  
A1B4O N   C3  SING N N 5  
A1B4O C3  C4  SING N N 6  
A1B4O C4  C5  SING N N 7  
A1B4O C5  C6  SING N N 8  
A1B4O C7  C6  SING N N 9  
A1B4O N1  C7  SING N N 10 
A1B4O O1  C7  DOUB N N 11 
A1B4O C6  C8  SING N N 12 
A1B4O C8  N   SING N N 13 
A1B4O C1  C9  SING N N 14 
A1B4O C9  N2  DOUB Y N 15 
A1B4O N2  C10 SING Y N 16 
A1B4O F   C10 SING N N 17 
A1B4O C10 C11 DOUB Y N 18 
A1B4O C11 C12 SING Y N 19 
A1B4O C12 C13 DOUB Y N 20 
A1B4O C9  C13 SING Y N 21 
A1B4O C13 CL  SING N N 22 
A1B4O N1  H11 SING N N 23 
A1B4O N1  H12 SING N N 24 
A1B4O C4  H7  SING N N 25 
A1B4O C4  H8  SING N N 26 
A1B4O C5  H9  SING N N 27 
A1B4O C5  H10 SING N N 28 
A1B4O C6  H1  SING N N 29 
A1B4O C8  H13 SING N N 30 
A1B4O C8  H14 SING N N 31 
A1B4O C12 H16 SING N N 32 
A1B4O C11 H15 SING N N 33 
A1B4O C1  H   SING N N 34 
A1B4O C   H4  SING N N 35 
A1B4O C   H3  SING N N 36 
A1B4O C   H2  SING N N 37 
A1B4O C3  H5  SING N N 38 
A1B4O C3  H6  SING N N 39 
# 
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 
A1B4O SMILES           ACDLabs              14.52   "O=C(C(C)c1nc(F)ccc1Cl)N1CCCC(C1)C(N)=O"                                                                                              
A1B4O InChI            InChI                1.06    "InChI=1S/C14H17ClFN3O2/c1-8(12-10(15)4-5-11(16)18-12)14(21)19-6-2-3-9(7-19)13(17)20/h4-5,8-9H,2-3,6-7H2,1H3,(H2,17,20)/t8-,9-/m0/s1" 
A1B4O InChIKey         InChI                1.06    QEUIIYABWPSJMA-IUCAKERBSA-N                                                                                                           
A1B4O SMILES_CANONICAL CACTVS               3.385   "C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2nc(F)ccc2Cl"                                                                                     
A1B4O SMILES           CACTVS               3.385   "C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2nc(F)ccc2Cl"                                                                                        
A1B4O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](c1c(ccc(n1)F)Cl)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                  
A1B4O SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1c(ccc(n1)F)Cl)C(=O)N2CCCC(C2)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 
A1B4O "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-2-(3-chloro-6-fluoropyridin-2-yl)propanoyl]piperidine-3-carboxamide"              
A1B4O "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-(3-chloranyl-6-fluoranyl-pyridin-2-yl)propanoyl]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 
A1B4O "Create component" 2025-03-24 RCSB 
A1B4O "Initial release"  2025-04-02 RCSB 
# 
