data_A1BP6
# 
_chem_comp.id                                    A1BP6 
_chem_comp.name                                  "(3S)-1-[(2R)-2-(2-methoxyphenyl)propanoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        290.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BP6 
_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        7HYY 
_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 
A1BP6 N1  N1  N 0 1 N N N N N N 23.953 13.610 14.809 5.713  0.377  -0.235 N1  A1BP6 1  
A1BP6 C4  C1  C 0 1 Y N N N N N 28.049 10.243 6.402  -3.530 -1.719 -1.479 C4  A1BP6 2  
A1BP6 C5  C2  C 0 1 Y N N N N N 26.971 10.356 7.267  -2.609 -1.727 -0.447 C5  A1BP6 3  
A1BP6 C6  C3  C 0 1 Y N N N N N 26.412 11.595 7.565  -2.303 -0.554 0.215  C6  A1BP6 4  
A1BP6 C7  C4  C 0 1 N N R N N N 25.260 11.748 8.557  -1.299 -0.563 1.340  C7  A1BP6 5  
A1BP6 C8  C5  C 0 1 N N N N N N 24.675 10.400 9.014  -1.786 -1.497 2.450  C8  A1BP6 6  
A1BP6 C10 C6  C 0 1 N N N N N N 23.961 14.287 9.520  0.541  1.241  0.117  C10 A1BP6 7  
A1BP6 C13 C7  C 0 1 N N S N N N 24.035 14.034 12.419 3.279  0.160  0.149  C13 A1BP6 8  
A1BP6 C15 C8  C 0 1 N N N N N N 25.303 14.111 11.564 2.115  -0.668 -0.404 C15 A1BP6 9  
A1BP6 O2  O1  O 0 1 N N N N N N 24.688 15.608 14.108 4.532  -1.080 -1.420 O2  A1BP6 10 
A1BP6 C14 C9  C 0 1 N N N N N N 24.260 14.480 13.854 4.552  -0.226 -0.559 C14 A1BP6 11 
A1BP6 C12 C10 C 0 1 N N N N N N 22.877 14.800 11.753 2.998  1.647  -0.081 C12 A1BP6 12 
A1BP6 C11 C11 C 0 1 N N N N N N 22.652 14.303 10.324 1.723  2.047  0.665  C11 A1BP6 13 
A1BP6 N   N2  N 0 1 N N N N N N 25.032 13.569 10.228 0.865  -0.189 0.201  N   A1BP6 14 
A1BP6 C9  C12 C 0 1 N N N N N N 25.749 12.501 9.786  0.031  -1.047 0.822  C9  A1BP6 15 
A1BP6 O1  O2  O 0 1 N N N N N N 26.727 12.099 10.397 0.350  -2.208 0.965  O1  A1BP6 16 
A1BP6 C1  C13 C 0 1 Y N N N N N 26.940 12.719 6.923  -2.919 0.633  -0.156 C1  A1BP6 17 
A1BP6 O   O3  O 0 1 N N N N N N 26.323 13.902 7.222  -2.623 1.787  0.497  O   A1BP6 18 
A1BP6 C   C14 C 0 1 N N N N N N 26.857 15.095 6.634  -3.300 2.969  0.065  C   A1BP6 19 
A1BP6 C3  C15 C 0 1 Y N N N N N 28.558 11.359 5.781  -4.141 -0.537 -1.855 C3  A1BP6 20 
A1BP6 C2  C16 C 0 1 Y N N N N N 28.002 12.604 6.024  -3.842 0.638  -1.192 C2  A1BP6 21 
A1BP6 H18 H1  H 0 1 N N N N N N 24.067 13.862 15.770 5.729  1.059  0.454  H18 A1BP6 22 
A1BP6 H19 H2  H 0 1 N N N N N N 23.608 12.703 14.567 6.533  0.125  -0.688 H19 A1BP6 23 
A1BP6 H7  H3  H 0 1 N N N N N N 28.490 9.275  6.216  -3.769 -2.637 -1.995 H7  A1BP6 24 
A1BP6 H8  H4  H 0 1 N N N N N N 26.558 9.466  7.718  -2.130 -2.650 -0.158 H8  A1BP6 25 
A1BP6 H   H5  H 0 1 N N N N N N 24.460 12.333 8.080  -1.189 0.447  1.736  H   A1BP6 26 
A1BP6 H11 H6  H 0 1 N N N N N N 23.854 10.578 9.724  -2.785 -1.197 2.765  H11 A1BP6 27 
A1BP6 H9  H7  H 0 1 N N N N N N 24.293 9.851  8.141  -1.814 -2.521 2.076  H9  A1BP6 28 
A1BP6 H10 H8  H 0 1 N N N N N N 25.461 9.807  9.504  -1.104 -1.439 3.298  H10 A1BP6 29 
A1BP6 H12 H9  H 0 1 N N N N N N 24.284 15.324 9.345  -0.350 1.450  0.710  H12 A1BP6 30 
A1BP6 H13 H10 H 0 1 N N N N N N 23.779 13.792 8.555  0.361  1.517  -0.922 H13 A1BP6 31 
A1BP6 H1  H11 H 0 1 N N N N N N 23.737 12.976 12.454 3.385  -0.030 1.217  H1  A1BP6 32 
A1BP6 H20 H12 H 0 1 N N N N N N 25.621 15.160 11.475 2.065  -0.549 -1.487 H20 A1BP6 33 
A1BP6 H21 H13 H 0 1 N N N N N N 26.102 13.525 12.041 2.264  -1.719 -0.158 H21 A1BP6 34 
A1BP6 H16 H14 H 0 1 N N N N N N 23.120 15.872 11.728 3.836  2.237  0.290  H16 A1BP6 35 
A1BP6 H17 H15 H 0 1 N N N N N N 21.958 14.646 12.338 2.868  1.831  -1.147 H17 A1BP6 36 
A1BP6 H14 H16 H 0 1 N N N N N N 21.933 14.968 9.823  1.536  3.112  0.520  H14 A1BP6 37 
A1BP6 H15 H17 H 0 1 N N N N N N 22.243 13.283 10.361 1.843  1.840  1.728  H15 A1BP6 38 
A1BP6 H3  H18 H 0 1 N N N N N N 26.265 15.962 6.961  -2.973 3.816  0.668  H3  A1BP6 39 
A1BP6 H2  H19 H 0 1 N N N N N N 27.902 15.224 6.952  -3.068 3.158  -0.983 H2  A1BP6 40 
A1BP6 H4  H20 H 0 1 N N N N N N 26.814 15.014 5.538  -4.375 2.835  0.181  H4  A1BP6 41 
A1BP6 H6  H21 H 0 1 N N N N N N 29.393 11.265 5.102  -4.859 -0.534 -2.661 H6  A1BP6 42 
A1BP6 H5  H22 H 0 1 N N N N N N 28.387 13.479 5.522  -4.323 1.560  -1.483 H5  A1BP6 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 
A1BP6 C   O   SING N N 1  
A1BP6 O   C1  SING N N 2  
A1BP6 C1  C2  DOUB Y N 3  
A1BP6 C2  C3  SING Y N 4  
A1BP6 C3  C4  DOUB Y N 5  
A1BP6 C4  C5  SING Y N 6  
A1BP6 C5  C6  DOUB Y N 7  
A1BP6 C1  C6  SING Y N 8  
A1BP6 C6  C7  SING N N 9  
A1BP6 C8  C7  SING N N 10 
A1BP6 C7  C9  SING N N 11 
A1BP6 O1  C9  DOUB N N 12 
A1BP6 C9  N   SING N N 13 
A1BP6 N   C10 SING N N 14 
A1BP6 C10 C11 SING N N 15 
A1BP6 C11 C12 SING N N 16 
A1BP6 C12 C13 SING N N 17 
A1BP6 C13 C14 SING N N 18 
A1BP6 N1  C14 SING N N 19 
A1BP6 C14 O2  DOUB N N 20 
A1BP6 C15 C13 SING N N 21 
A1BP6 N   C15 SING N N 22 
A1BP6 N1  H18 SING N N 23 
A1BP6 N1  H19 SING N N 24 
A1BP6 C4  H7  SING N N 25 
A1BP6 C5  H8  SING N N 26 
A1BP6 C7  H   SING N N 27 
A1BP6 C8  H11 SING N N 28 
A1BP6 C8  H9  SING N N 29 
A1BP6 C8  H10 SING N N 30 
A1BP6 C10 H12 SING N N 31 
A1BP6 C10 H13 SING N N 32 
A1BP6 C13 H1  SING N N 33 
A1BP6 C15 H20 SING N N 34 
A1BP6 C15 H21 SING N N 35 
A1BP6 C12 H16 SING N N 36 
A1BP6 C12 H17 SING N N 37 
A1BP6 C11 H14 SING N N 38 
A1BP6 C11 H15 SING N N 39 
A1BP6 C   H3  SING N N 40 
A1BP6 C   H2  SING N N 41 
A1BP6 C   H4  SING N N 42 
A1BP6 C3  H6  SING N N 43 
A1BP6 C2  H5  SING N N 44 
# 
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 
A1BP6 SMILES           ACDLabs              14.52   "O=C(C(C)c1ccccc1OC)N1CCCC(C1)C(N)=O"                                                                                                         
A1BP6 InChI            InChI                1.06    "InChI=1S/C16H22N2O3/c1-11(13-7-3-4-8-14(13)21-2)16(20)18-9-5-6-12(10-18)15(17)19/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H2,17,19)/t11-,12+/m1/s1" 
A1BP6 InChIKey         InChI                1.06    PMVJSDCMAGKMNB-NEPJUHHUSA-N                                                                                                                   
A1BP6 SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1[C@@H](C)C(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                               
A1BP6 SMILES           CACTVS               3.385   "COc1ccccc1[CH](C)C(=O)N2CCC[CH](C2)C(N)=O"                                                                                                   
A1BP6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](c1ccccc1OC)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                
A1BP6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1ccccc1OC)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 
A1BP6 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-(2-methoxyphenyl)propanoyl]piperidine-3-carboxamide"       
A1BP6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{R})-2-(2-methoxyphenyl)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 
A1BP6 "Create component" 2025-01-13 RCSB 
A1BP6 "Initial release"  2025-02-26 RCSB 
# 
