data_A1BQF
# 
_chem_comp.id                                    A1BQF 
_chem_comp.name                                  "(3S)-1-[(4-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 Cl 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                        310.776 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQF 
_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        7HX7 
_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 
A1BQF N1  N1  N  0 1 N N N N N N 11.541 13.644 17.786 4.773  2.608  0.335  N1  A1BQF 1  
A1BQF C4  C1  C  0 1 Y N N N N N 7.374  10.655 26.319 -3.835 -0.414 1.497  C4  A1BQF 2  
A1BQF C5  C2  C  0 1 Y N N N N N 8.265  11.556 25.774 -2.566 -0.961 1.446  C5  A1BQF 3  
A1BQF C6  C3  C  0 1 Y N N N N N 9.219  11.160 24.844 -1.817 -0.865 0.290  C6  A1BQF 4  
A1BQF C7  C4  C  0 1 N N N N N N 10.200 12.160 24.274 -0.434 -1.461 0.235  C7  A1BQF 5  
A1BQF C8  C5  C  0 1 N N N N N N 9.792  12.653 22.898 0.585  -0.398 0.555  C8  A1BQF 6  
A1BQF C10 C6  C  0 1 N N N N N N 12.867 14.287 22.262 3.392  -2.009 -0.854 C10 A1BQF 7  
A1BQF C13 C7  C  0 1 N N N N N N 11.233 14.509 18.738 5.048  1.308  0.110  C13 A1BQF 8  
A1BQF O2  O1  O  0 1 N N N N N N 10.792 15.636 18.500 6.188  0.904  0.199  O2  A1BQF 9  
A1BQF C12 C8  C  0 1 N N S N N N 11.452 14.034 20.166 3.937  0.356  -0.253 C12 A1BQF 10 
A1BQF C11 C9  C  0 1 N N N N N N 12.628 14.769 20.827 4.513  -1.048 -0.453 C11 A1BQF 11 
A1BQF C9  C10 C  0 1 N N N N N N 11.596 14.382 23.082 2.351  -2.069 0.269  C9  A1BQF 12 
A1BQF C14 C11 C  0 1 N N N N N N 10.215 14.201 21.052 2.902  0.323  0.876  C14 A1BQF 13 
A1BQF N   N2  N  0 1 N N N N N N 10.498 13.685 22.395 1.897  -0.703 0.566  N   A1BQF 14 
A1BQF O1  O2  O  0 1 N N N N N N 8.868  12.142 22.286 0.223  0.733  0.803  O1  A1BQF 15 
A1BQF C1  C12 C  0 1 Y N N N N N 9.267  9.810  24.478 -2.338 -0.219 -0.822 C1  A1BQF 16 
A1BQF O   O3  O  0 1 N N N N N N 10.202 9.500  23.526 -1.601 -0.119 -1.959 O   A1BQF 17 
A1BQF C   C13 C  0 1 N N N N N N 10.364 8.131  23.167 -2.199 0.563  -3.063 C   A1BQF 18 
A1BQF C3  C14 C  0 1 Y N N N N N 7.434  9.345  25.930 -4.360 0.226  0.388  C3  A1BQF 19 
A1BQF CL  CL1 CL 0 0 N N N N N N 6.183  8.255  26.446 -5.953 0.911  0.455  CL  A1BQF 20 
A1BQF C2  C15 C  0 1 Y N N N N N 8.387  8.894  25.038 -3.612 0.329  -0.770 C2  A1BQF 21 
A1BQF H16 H1  H  0 1 N N N N N N 11.419 13.893 16.825 5.488  3.221  0.569  H16 A1BQF 22 
A1BQF H15 H2  H  0 1 N N N N N N 11.896 12.741 18.027 3.862  2.932  0.260  H15 A1BQF 23 
A1BQF H5  H3  H  0 1 N N N N N N 6.640  10.979 27.042 -4.419 -0.490 2.402  H5  A1BQF 24 
A1BQF H6  H4  H  0 1 N N N N N N 8.220  12.592 26.077 -2.160 -1.463 2.312  H6  A1BQF 25 
A1BQF H7  H5  H  0 1 N N N N N N 10.260 13.022 24.954 -0.358 -2.268 0.964  H7  A1BQF 26 
A1BQF H8  H6  H  0 1 N N N N N N 11.188 11.682 24.199 -0.247 -1.855 -0.764 H8  A1BQF 27 
A1BQF H11 H7  H  0 1 N N N N N N 13.644 14.912 22.727 2.919  -1.655 -1.770 H11 A1BQF 28 
A1BQF H12 H8  H  0 1 N N N N N N 13.204 13.240 22.239 3.806  -3.004 -1.019 H12 A1BQF 29 
A1BQF H   H9  H  0 1 N N N N N N 11.701 12.963 20.133 3.460  0.688  -1.175 H   A1BQF 30 
A1BQF H13 H10 H  0 1 N N N N N N 12.409 15.847 20.845 4.969  -1.389 0.477  H13 A1BQF 31 
A1BQF H14 H11 H  0 1 N N N N N N 13.538 14.590 20.235 5.268  -1.023 -1.239 H14 A1BQF 32 
A1BQF H10 H12 H  0 1 N N N N N N 11.328 15.440 23.216 1.502  -2.674 -0.052 H10 A1BQF 33 
A1BQF H9  H13 H  0 1 N N N N N N 11.762 13.918 24.066 2.798  -2.510 1.159  H9  A1BQF 34 
A1BQF H17 H14 H  0 1 N N N N N N 9.953  15.267 21.117 3.396  0.079  1.817  H17 A1BQF 35 
A1BQF H18 H15 H  0 1 N N N N N N 9.374  13.643 20.615 2.420  1.297  0.958  H18 A1BQF 36 
A1BQF H2  H16 H  0 1 N N N N N N 11.145 8.043  22.397 -2.431 1.588  -2.774 H2  A1BQF 37 
A1BQF H1  H17 H  0 1 N N N N N N 10.658 7.552  24.055 -1.506 0.571  -3.904 H1  A1BQF 38 
A1BQF H3  H18 H  0 1 N N N N N N 9.414  7.741  22.772 -3.116 0.051  -3.353 H3  A1BQF 39 
A1BQF H4  H19 H  0 1 N N N N N N 8.447  7.847  24.781 -4.019 0.831  -1.635 H4  A1BQF 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 
A1BQF C   O   SING N N 1  
A1BQF O   C1  SING N N 2  
A1BQF C1  C2  DOUB Y N 3  
A1BQF C2  C3  SING Y N 4  
A1BQF CL  C3  SING N N 5  
A1BQF C3  C4  DOUB Y N 6  
A1BQF C4  C5  SING Y N 7  
A1BQF C5  C6  DOUB Y N 8  
A1BQF C1  C6  SING Y N 9  
A1BQF C6  C7  SING N N 10 
A1BQF C7  C8  SING N N 11 
A1BQF O1  C8  DOUB N N 12 
A1BQF C8  N   SING N N 13 
A1BQF N   C9  SING N N 14 
A1BQF C9  C10 SING N N 15 
A1BQF C10 C11 SING N N 16 
A1BQF C11 C12 SING N N 17 
A1BQF C12 C13 SING N N 18 
A1BQF N1  C13 SING N N 19 
A1BQF C13 O2  DOUB N N 20 
A1BQF C14 C12 SING N N 21 
A1BQF N   C14 SING N N 22 
A1BQF N1  H16 SING N N 23 
A1BQF N1  H15 SING N N 24 
A1BQF C4  H5  SING N N 25 
A1BQF C5  H6  SING N N 26 
A1BQF C7  H7  SING N N 27 
A1BQF C7  H8  SING N N 28 
A1BQF C10 H11 SING N N 29 
A1BQF C10 H12 SING N N 30 
A1BQF C12 H   SING N N 31 
A1BQF C11 H13 SING N N 32 
A1BQF C11 H14 SING N N 33 
A1BQF C9  H10 SING N N 34 
A1BQF C9  H9  SING N N 35 
A1BQF C14 H17 SING N N 36 
A1BQF C14 H18 SING N N 37 
A1BQF C   H2  SING N N 38 
A1BQF C   H1  SING N N 39 
A1BQF C   H3  SING N N 40 
A1BQF C2  H4  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 
A1BQF SMILES           ACDLabs              14.52   "O=C(Cc1ccc(Cl)cc1OC)N1CCCC(C1)C(N)=O"                                                                                                
A1BQF InChI            InChI                1.06    "InChI=1S/C15H19ClN2O3/c1-21-13-8-12(16)5-4-10(13)7-14(19)18-6-2-3-11(9-18)15(17)20/h4-5,8,11H,2-3,6-7,9H2,1H3,(H2,17,20)/t11-/m0/s1" 
A1BQF InChIKey         InChI                1.06    RXCDGQVWMAQTNG-NSHDSACASA-N                                                                                                           
A1BQF SMILES_CANONICAL CACTVS               3.385   "COc1cc(Cl)ccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                           
A1BQF SMILES           CACTVS               3.385   "COc1cc(Cl)ccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                             
A1BQF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cc(ccc1CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl"                                                                                           
A1BQF SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cc(ccc1CC(=O)N2CCCC(C2)C(=O)N)Cl"                                                                                                
# 
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 
A1BQF "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide"            
A1BQF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(4-chloranyl-2-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 
A1BQF "Create component" 2025-01-13 RCSB 
A1BQF "Initial release"  2025-02-26 RCSB 
# 
