data_A1BS1
# 
_chem_comp.id                                    A1BS1 
_chem_comp.name                                  "(3S)-1-{[2-(difluoromethoxy)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 F2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        312.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BS1 
_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        7HXY 
_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 
A1BS1 N1  N1  N 0 1 N N N N N N 10.048 13.567 22.492 1.690  0.993  0.287  N1  A1BS1 1  
A1BS1 C4  C1  C 0 1 N N N N N N 11.092 14.273 23.253 2.049  1.389  1.655  C4  A1BS1 2  
A1BS1 C5  C2  C 0 1 N N N N N N 9.283  12.565 22.975 0.403  0.986  -0.111 C5  A1BS1 3  
A1BS1 C6  C3  C 0 1 N N N N N N 9.579  12.123 24.399 -0.685 1.387  0.852  C6  A1BS1 4  
A1BS1 C7  C4  C 0 1 Y N N N N N 8.658  11.032 24.896 -2.023 1.295  0.165  C7  A1BS1 5  
A1BS1 C8  C5  C 0 1 Y N N N N N 7.652  11.308 25.817 -2.580 2.416  -0.417 C8  A1BS1 6  
A1BS1 C10 C6  C 0 1 Y N N N N N 7.044  9.001  25.914 -4.481 1.125  -1.097 C10 A1BS1 7  
A1BS1 C13 C7  C 0 1 N N N N N N 10.676 8.506  23.498 -2.892 -2.240 0.587  C13 A1BS1 8  
A1BS1 F1  F1  F 0 1 N N N N N N 10.053 7.374  23.183 -4.133 -2.073 1.211  F1  A1BS1 9  
A1BS1 F   F2  F 0 1 N N N N N N 11.062 8.632  22.220 -3.087 -2.566 -0.759 F   A1BS1 10 
A1BS1 O2  O1  O 0 1 N N N N N N 9.799  9.519  23.532 -2.146 -1.025 0.680  O2  A1BS1 11 
A1BS1 C12 C8  C 0 1 Y N N N N N 8.838  9.706  24.496 -2.694 0.081  0.112  C12 A1BS1 12 
A1BS1 C11 C9  C 0 1 Y N N N N N 8.043  8.692  25.005 -3.926 -0.001 -0.521 C11 A1BS1 13 
A1BS1 C9  C10 C 0 1 Y N N N N N 6.850  10.300 26.317 -3.809 2.332  -1.047 C9  A1BS1 14 
A1BS1 O1  O2  O 0 1 N N N N N N 8.385  12.062 22.317 0.119  0.657  -1.243 O1  A1BS1 15 
A1BS1 C3  C11 C 0 1 N N N N N N 12.425 14.228 22.531 2.900  0.280  2.282  C3  A1BS1 16 
A1BS1 C2  C12 C 0 1 N N N N N N 12.283 14.697 21.078 4.099  -0.012 1.377  C2  A1BS1 17 
A1BS1 C14 C13 C 0 1 N N N N N N 9.856  14.074 21.129 2.762  0.610  -0.642 C14 A1BS1 18 
A1BS1 C1  C14 C 0 1 N N S N N N 11.162 13.940 20.346 3.604  -0.496 0.012  C1  A1BS1 19 
A1BS1 C   C15 C 0 1 N N N N N N 11.020 14.400 18.905 4.786  -0.813 -0.868 C   A1BS1 20 
A1BS1 O   O3  O 0 1 N N N N N N 11.246 13.627 17.969 5.913  -0.667 -0.445 O   A1BS1 21 
A1BS1 N   N2  N 0 1 N N N N N N 10.638 15.656 18.725 4.590  -1.260 -2.124 N   A1BS1 22 
A1BS1 H7  H1  H 0 1 N N N N N N 11.202 13.796 24.238 2.621  2.317  1.629  H7  A1BS1 23 
A1BS1 H8  H2  H 0 1 N N N N N N 10.791 15.323 23.385 1.143  1.534  2.243  H8  A1BS1 24 
A1BS1 H10 H3  H 0 1 N N N N N N 10.613 11.751 24.440 -0.672 0.720  1.714  H10 A1BS1 25 
A1BS1 H9  H4  H 0 1 N N N N N N 9.476  12.994 25.062 -0.517 2.412  1.184  H9  A1BS1 26 
A1BS1 H11 H5  H 0 1 N N N N N N 7.496  12.325 26.146 -2.057 3.360  -0.380 H11 A1BS1 27 
A1BS1 H13 H6  H 0 1 N N N N N N 6.415  8.217  26.308 -5.440 1.062  -1.590 H13 A1BS1 28 
A1BS1 H15 H7  H 0 1 N N N N N N 11.457 8.472  24.272 -2.343 -3.042 1.080  H15 A1BS1 29 
A1BS1 H14 H8  H 0 1 N N N N N N 8.201  7.669  24.696 -4.452 -0.943 -0.559 H14 A1BS1 30 
A1BS1 H12 H9  H 0 1 N N N N N N 6.069  10.534 27.026 -4.243 3.210  -1.502 H12 A1BS1 31 
A1BS1 H6  H10 H 0 1 N N N N N N 12.803 13.195 22.540 3.253  0.602  3.262  H6  A1BS1 32 
A1BS1 H5  H11 H 0 1 N N N N N N 13.138 14.884 23.052 2.298  -0.623 2.391  H5  A1BS1 33 
A1BS1 H4  H12 H 0 1 N N N N N N 13.233 14.523 20.552 4.687  0.897  1.249  H4  A1BS1 34 
A1BS1 H3  H13 H 0 1 N N N N N N 12.051 15.772 21.071 4.719  -0.784 1.833  H3  A1BS1 35 
A1BS1 H17 H14 H 0 1 N N N N N N 9.068  13.492 20.629 2.327  0.239  -1.570 H17 A1BS1 36 
A1BS1 H16 H15 H 0 1 N N N N N N 9.560  15.133 21.170 3.389  1.476  -0.854 H16 A1BS1 37 
A1BS1 H   H16 H 0 1 N N N N N N 11.435 12.875 20.333 2.996  -1.391 0.142  H   A1BS1 38 
A1BS1 H1  H17 H 0 1 N N N N N N 10.521 16.015 17.799 3.689  -1.377 -2.462 H1  A1BS1 39 
A1BS1 H2  H18 H 0 1 N N N N N N 10.467 16.245 19.515 5.351  -1.464 -2.690 H2  A1BS1 40 
# 
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 
A1BS1 N   C   SING N N 1  
A1BS1 O   C   DOUB N N 2  
A1BS1 C   C1  SING N N 3  
A1BS1 C1  C2  SING N N 4  
A1BS1 C2  C3  SING N N 5  
A1BS1 C3  C4  SING N N 6  
A1BS1 C4  N1  SING N N 7  
A1BS1 N1  C5  SING N N 8  
A1BS1 O1  C5  DOUB N N 9  
A1BS1 C5  C6  SING N N 10 
A1BS1 C6  C7  SING N N 11 
A1BS1 C7  C8  DOUB Y N 12 
A1BS1 C8  C9  SING Y N 13 
A1BS1 C9  C10 DOUB Y N 14 
A1BS1 C10 C11 SING Y N 15 
A1BS1 C11 C12 DOUB Y N 16 
A1BS1 C7  C12 SING Y N 17 
A1BS1 C12 O2  SING N N 18 
A1BS1 O2  C13 SING N N 19 
A1BS1 F   C13 SING N N 20 
A1BS1 C13 F1  SING N N 21 
A1BS1 C14 N1  SING N N 22 
A1BS1 C1  C14 SING N N 23 
A1BS1 C4  H7  SING N N 24 
A1BS1 C4  H8  SING N N 25 
A1BS1 C6  H10 SING N N 26 
A1BS1 C6  H9  SING N N 27 
A1BS1 C8  H11 SING N N 28 
A1BS1 C10 H13 SING N N 29 
A1BS1 C13 H15 SING N N 30 
A1BS1 C11 H14 SING N N 31 
A1BS1 C9  H12 SING N N 32 
A1BS1 C3  H6  SING N N 33 
A1BS1 C3  H5  SING N N 34 
A1BS1 C2  H4  SING N N 35 
A1BS1 C2  H3  SING N N 36 
A1BS1 C14 H17 SING N N 37 
A1BS1 C14 H16 SING N N 38 
A1BS1 C1  H   SING N N 39 
A1BS1 N   H1  SING N N 40 
A1BS1 N   H2  SING N N 41 
# 
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 
A1BS1 SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1OC(F)F)N1CCCC(C1)C(N)=O"                                                                                                  
A1BS1 InChI            InChI                1.06    "InChI=1S/C15H18F2N2O3/c16-15(17)22-12-6-2-1-4-10(12)8-13(20)19-7-3-5-11(9-19)14(18)21/h1-2,4,6,11,15H,3,5,7-9H2,(H2,18,21)/t11-/m0/s1" 
A1BS1 InChIKey         InChI                1.06    CNHPUFFRJJADDP-NSHDSACASA-N                                                                                                             
A1BS1 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2OC(F)F"                                                                                              
A1BS1 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccccc2OC(F)F"                                                                                               
A1BS1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CCC[C@@H](C2)C(=O)N)OC(F)F"                                                                                         
A1BS1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CCCC(C2)C(=O)N)OC(F)F"                                                                                              
# 
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 
A1BS1 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(difluoromethoxy)phenyl]acetyl}piperidine-3-carboxamide"              
A1BS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-[bis(fluoranyl)methoxy]phenyl]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 
A1BS1 "Create component" 2025-01-15 RCSB 
A1BS1 "Initial release"  2025-02-26 RCSB 
# 
