data_A1BSF
# 
_chem_comp.id                                    A1BSF 
_chem_comp.name                                  "(3S)-1-[(2-ethylphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        274.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSF 
_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        7HY2 
_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 
A1BSF N1  N1  N 0 1 N N N N N N 23.775 13.681 14.924 -4.285 1.984  1.296  N1  A1BSF 1  
A1BSF C4  C1  C 0 1 Y N N N N N 28.230 9.141  7.188  5.050  1.172  0.213  C4  A1BSF 2  
A1BSF C5  C2  C 0 1 Y N N N N N 28.527 10.433 6.827  4.576  1.325  -1.076 C5  A1BSF 3  
A1BSF C6  C3  C 0 1 Y N N N N N 27.734 11.475 7.282  3.380  0.738  -1.447 C6  A1BSF 4  
A1BSF C7  C4  C 0 1 Y N N N N N 26.619 11.232 8.086  2.659  -0.002 -0.529 C7  A1BSF 5  
A1BSF C8  C5  C 0 1 N N N N N N 25.759 12.403 8.506  1.356  -0.642 -0.933 C8  A1BSF 6  
A1BSF C10 C6  C 0 1 N N N N N N 24.161 14.501 9.653  -1.340 -1.385 -1.482 C10 A1BSF 7  
A1BSF C13 C7  C 0 1 N N S N N N 23.986 14.131 12.559 -3.179 -0.026 0.372  C13 A1BSF 8  
A1BSF C15 C8  C 0 1 N N N N N N 25.324 14.261 11.817 -2.180 0.774  -0.469 C15 A1BSF 9  
A1BSF O1  O1  O 0 1 N N N N N N 24.556 15.696 14.291 -5.490 0.439  0.255  O1  A1BSF 10 
A1BSF C14 C9  C 0 1 N N N N N N 24.111 14.579 14.006 -4.401 0.815  0.636  C14 A1BSF 11 
A1BSF C12 C10 C 0 1 N N N N N N 22.904 14.927 11.799 -3.584 -1.291 -0.389 C12 A1BSF 12 
A1BSF C11 C11 C 0 1 N N N N N N 22.800 14.451 10.345 -2.348 -2.161 -0.629 C11 A1BSF 13 
A1BSF N   N2  N 0 1 N N N N N N 25.189 13.789 10.437 -1.055 -0.101 -0.827 N   A1BSF 14 
A1BSF C9  C12 C 0 1 N N N N N N 25.960 12.783 9.963  0.213  0.267  -0.559 C9  A1BSF 15 
A1BSF O   O2  O 0 1 N N N N N N 26.782 12.205 10.664 0.435  1.329  -0.018 O   A1BSF 16 
A1BSF C2  C13 C 0 1 Y N N N N N 26.299 9.905  8.432  3.134  -0.155 0.761  C2  A1BSF 17 
A1BSF C1  C14 C 0 1 N N N N N N 25.032 9.560  9.198  2.351  -0.967 1.761  C1  A1BSF 18 
A1BSF C   C15 C 0 1 N N N N N N 24.829 8.095  9.563  2.700  -2.448 1.600  C   A1BSF 19 
A1BSF C3  C16 C 0 1 Y N N N N N 27.129 8.877  7.990  4.332  0.427  1.130  C3  A1BSF 20 
A1BSF H18 H1  H 0 1 N N N N N N 23.878 13.896 15.895 -3.415 2.284  1.601  H18 A1BSF 21 
A1BSF H19 H2  H 0 1 N N N N N N 23.419 12.789 14.644 -5.071 2.527  1.463  H19 A1BSF 22 
A1BSF H7  H3  H 0 1 N N N N N N 28.855 8.329  6.847  5.984  1.631  0.503  H7  A1BSF 23 
A1BSF H8  H4  H 0 1 N N N N N N 29.376 10.636 6.191  5.139  1.904  -1.793 H8  A1BSF 24 
A1BSF H9  H5  H 0 1 N N N N N N 27.983 12.490 7.010  3.010  0.858  -2.454 H9  A1BSF 25 
A1BSF H10 H6  H 0 1 N N N N N N 26.013 13.270 7.878  1.352  -0.807 -2.010 H10 A1BSF 26 
A1BSF H11 H7  H 0 1 N N N N N N 24.703 12.137 8.354  1.245  -1.596 -0.418 H11 A1BSF 27 
A1BSF H12 H8  H 0 1 N N N N N N 24.464 15.552 9.535  -0.419 -1.961 -1.573 H12 A1BSF 28 
A1BSF H13 H9  H 0 1 N N N N N N 24.077 14.030 8.662  -1.759 -1.208 -2.473 H13 A1BSF 29 
A1BSF H   H10 H 0 1 N N N N N N 23.694 13.070 12.551 -2.717 -0.304 1.319  H   A1BSF 30 
A1BSF H20 H11 H 0 1 N N N N N N 25.634 15.316 11.811 -2.669 1.130  -1.376 H20 A1BSF 31 
A1BSF H21 H12 H 0 1 N N N N N N 26.085 13.658 12.334 -1.815 1.624  0.107  H21 A1BSF 32 
A1BSF H16 H13 H 0 1 N N N N N N 23.167 15.995 11.811 -4.314 -1.850 0.197  H16 A1BSF 33 
A1BSF H17 H14 H 0 1 N N N N N N 21.934 14.782 12.296 -4.024 -1.013 -1.347 H17 A1BSF 34 
A1BSF H14 H15 H 0 1 N N N N N N 22.097 15.101 9.803  -2.641 -3.072 -1.151 H14 A1BSF 35 
A1BSF H15 H16 H 0 1 N N N N N N 22.427 13.416 10.331 -1.894 -2.419 0.327  H15 A1BSF 36 
A1BSF H5  H17 H 0 1 N N N N N N 24.175 9.872  8.582  2.602  -0.641 2.770  H5  A1BSF 37 
A1BSF H4  H18 H 0 1 N N N N N N 25.041 10.138 10.134 1.284  -0.824 1.588  H4  A1BSF 38 
A1BSF H3  H19 H 0 1 N N N N N N 23.882 7.981  10.111 2.448  -2.773 0.591  H3  A1BSF 39 
A1BSF H2  H20 H 0 1 N N N N N N 24.797 7.490  8.645  3.767  -2.590 1.773  H2  A1BSF 40 
A1BSF H1  H21 H 0 1 N N N N N N 25.662 7.756  10.196 2.134  -3.035 2.323  H1  A1BSF 41 
A1BSF H6  H22 H 0 1 N N N N N N 26.912 7.858  8.276  4.702  0.308  2.138  H6  A1BSF 42 
# 
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 
A1BSF C   C1  SING N N 1  
A1BSF C1  C2  SING N N 2  
A1BSF C2  C3  DOUB Y N 3  
A1BSF C3  C4  SING Y N 4  
A1BSF C4  C5  DOUB Y N 5  
A1BSF C5  C6  SING Y N 6  
A1BSF C6  C7  DOUB Y N 7  
A1BSF C2  C7  SING Y N 8  
A1BSF C7  C8  SING N N 9  
A1BSF C8  C9  SING N N 10 
A1BSF O   C9  DOUB N N 11 
A1BSF C9  N   SING N N 12 
A1BSF N   C10 SING N N 13 
A1BSF C10 C11 SING N N 14 
A1BSF C11 C12 SING N N 15 
A1BSF C12 C13 SING N N 16 
A1BSF C13 C14 SING N N 17 
A1BSF N1  C14 SING N N 18 
A1BSF C14 O1  DOUB N N 19 
A1BSF C15 C13 SING N N 20 
A1BSF N   C15 SING N N 21 
A1BSF N1  H18 SING N N 22 
A1BSF N1  H19 SING N N 23 
A1BSF C4  H7  SING N N 24 
A1BSF C5  H8  SING N N 25 
A1BSF C6  H9  SING N N 26 
A1BSF C8  H10 SING N N 27 
A1BSF C8  H11 SING N N 28 
A1BSF C10 H12 SING N N 29 
A1BSF C10 H13 SING N N 30 
A1BSF C13 H   SING N N 31 
A1BSF C15 H20 SING N N 32 
A1BSF C15 H21 SING N N 33 
A1BSF C12 H16 SING N N 34 
A1BSF C12 H17 SING N N 35 
A1BSF C11 H14 SING N N 36 
A1BSF C11 H15 SING N N 37 
A1BSF C1  H5  SING N N 38 
A1BSF C1  H4  SING N N 39 
A1BSF C   H3  SING N N 40 
A1BSF C   H2  SING N N 41 
A1BSF C   H1  SING N N 42 
A1BSF C3  H6  SING N N 43 
# 
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 
A1BSF SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1CC)N1CCCC(C1)C(N)=O"                                                                                                
A1BSF InChI            InChI                1.06    "InChI=1S/C16H22N2O2/c1-2-12-6-3-4-7-13(12)10-15(19)18-9-5-8-14(11-18)16(17)20/h3-4,6-7,14H,2,5,8-11H2,1H3,(H2,17,20)/t14-/m0/s1" 
A1BSF InChIKey         InChI                1.06    IFJNGSWSPUXOCR-AWEZNQCLSA-N                                                                                                       
A1BSF SMILES_CANONICAL CACTVS               3.385   "CCc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                           
A1BSF SMILES           CACTVS               3.385   "CCc1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                             
A1BSF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                           
A1BSF SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1ccccc1CC(=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 
A1BSF "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-ethylphenyl)acetyl]piperidine-3-carboxamide"        
A1BSF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-ethylphenyl)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 
A1BSF "Create component" 2025-01-14 RCSB 
A1BSF "Initial release"  2025-02-26 RCSB 
# 
