data_A1BTG
# 
_chem_comp.id                                    A1BTG 
_chem_comp.name                                  "(3S)-1-[(2S)-2-methoxy-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N2 O4" 
_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                        306.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTG 
_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        7HW4 
_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 
A1BTG N1  N1  N 0 1 N N N N N N 9.990  16.417 18.629 5.797  -0.041 -0.204 N1  A1BTG 1  
A1BTG C4  C1  C 0 1 Y N N N N N 5.960  12.133 26.310 -4.202 -0.259 -1.689 C4  A1BTG 2  
A1BTG C5  C2  C 0 1 Y N N N N N 7.005  11.897 25.435 -3.250 -0.965 -0.976 C5  A1BTG 3  
A1BTG C6  C3  C 0 1 Y N N N N N 7.955  12.882 25.168 -2.371 -0.297 -0.147 C6  A1BTG 4  
A1BTG C7  C4  C 0 1 N N R N N N 9.093  12.612 24.201 -1.334 -1.067 0.630  C7  A1BTG 5  
A1BTG C8  C5  C 0 1 N N N N N N 10.179 10.664 23.387 -2.543 -2.532 2.092  C8  A1BTG 6  
A1BTG C10 C6  C 0 1 N N N N N N 10.753 14.981 23.158 0.774  0.799  1.093  C10 A1BTG 7  
A1BTG C13 C7  C 0 1 N N S N N N 10.702 14.757 20.230 3.344  -0.206 0.069  C13 A1BTG 8  
A1BTG C15 C8  C 0 1 N N N N N N 9.441  14.908 21.088 2.101  -0.176 -0.825 C15 A1BTG 9  
A1BTG O3  O1  O 0 1 N N N N N N 10.827 14.490 17.843 4.476  0.080  -1.982 O3  A1BTG 10 
A1BTG C14 C9  C 0 1 N N N N N N 10.511 15.216 18.793 4.578  -0.045 -0.780 C14 A1BTG 11 
A1BTG C12 C10 C 0 1 N N N N N N 11.810 15.556 20.935 3.267  0.939  1.081  C12 A1BTG 12 
A1BTG C11 C11 C 0 1 N N N N N N 12.050 15.023 22.352 2.032  0.758  1.966  C11 A1BTG 13 
A1BTG N   N2  N 0 1 N N N N N N 9.658  14.324 22.420 0.904  -0.203 0.027  N   A1BTG 14 
A1BTG C9  C12 C 0 1 N N N N N N 8.842  13.326 22.859 -0.055 -1.130 -0.165 C9  A1BTG 15 
A1BTG O2  O2  O 0 1 N N N N N N 7.871  12.975 22.218 0.111  -2.015 -0.978 O2  A1BTG 16 
A1BTG O1  O3  O 0 1 N N N N N N 8.964  11.240 23.834 -1.809 -2.393 0.873  O1  A1BTG 17 
A1BTG C1  C13 C 0 1 Y N N N N N 7.824  14.113 25.817 -2.442 1.084  -0.029 C1  A1BTG 18 
A1BTG O   O4  O 0 1 N N N N N N 8.807  15.023 25.550 -1.582 1.742  0.791  O   A1BTG 19 
A1BTG C   C14 C 0 1 N N N N N N 9.455  15.637 26.661 -1.718 3.163  0.868  C   A1BTG 20 
A1BTG C3  C15 C 0 1 Y N N N N N 5.841  13.359 26.933 -4.271 1.118  -1.578 C3  A1BTG 21 
A1BTG C2  C16 C 0 1 Y N N N N N 6.771  14.358 26.690 -3.398 1.790  -0.745 C2  A1BTG 22 
A1BTG H19 H1  H 0 1 N N N N N N 9.836  16.774 17.708 5.879  -0.141 0.757  H19 A1BTG 23 
A1BTG H18 H2  H 0 1 N N N N N N 9.749  16.971 19.426 6.592  0.059  -0.752 H18 A1BTG 24 
A1BTG H7  H3  H 0 1 N N N N N N 5.236  11.356 26.506 -4.889 -0.783 -2.337 H7  A1BTG 25 
A1BTG H8  H4  H 0 1 N N N N N N 7.086  10.935 24.951 -3.195 -2.039 -1.068 H8  A1BTG 26 
A1BTG H   H5  H 0 1 N N N N N N 10.074 12.869 24.627 -1.146 -0.568 1.580  H   A1BTG 27 
A1BTG H9  H6  H 0 1 N N N N N N 10.010 9.610  23.121 -2.868 -3.567 2.203  H9  A1BTG 28 
A1BTG H11 H7  H 0 1 N N N N N N 10.541 11.211 22.504 -1.906 -2.259 2.933  H11 A1BTG 29 
A1BTG H10 H8  H 0 1 N N N N N N 10.930 10.724 24.189 -3.414 -1.878 2.068  H10 A1BTG 30 
A1BTG H12 H9  H 0 1 N N N N N N 10.451 16.011 23.396 -0.101 0.573  1.702  H12 A1BTG 31 
A1BTG H13 H10 H 0 1 N N N N N N 10.934 14.427 24.091 0.666  1.791  0.654  H13 A1BTG 32 
A1BTG H1  H11 H 0 1 N N N N N N 10.992 13.696 20.223 3.388  -1.158 0.598  H1  A1BTG 33 
A1BTG H20 H12 H 0 1 N N N N N N 9.200  15.976 21.195 2.103  0.735  -1.423 H20 A1BTG 34 
A1BTG H21 H13 H 0 1 N N N N N N 8.604  14.391 20.597 2.103  -1.045 -1.484 H21 A1BTG 35 
A1BTG H16 H14 H 0 1 N N N N N N 11.511 16.613 20.993 4.163  0.934  1.703  H16 A1BTG 36 
A1BTG H17 H15 H 0 1 N N N N N N 12.741 15.470 20.355 3.198  1.888  0.551  H17 A1BTG 37 
A1BTG H14 H16 H 0 1 N N N N N N 12.769 15.679 22.864 1.991  1.561  2.702  H14 A1BTG 38 
A1BTG H15 H17 H 0 1 N N N N N N 12.464 14.006 22.287 2.088  -0.203 2.478  H15 A1BTG 39 
A1BTG H2  H18 H 0 1 N N N N N N 10.218 16.341 26.298 -0.972 3.563  1.555  H2  A1BTG 40 
A1BTG H3  H19 H 0 1 N N N N N N 8.712  16.180 27.264 -1.569 3.596  -0.121 H3  A1BTG 41 
A1BTG H4  H20 H 0 1 N N N N N N 9.935  14.864 27.279 -2.715 3.414  1.228  H4  A1BTG 42 
A1BTG H6  H21 H 0 1 N N N N N N 5.021  13.541 27.612 -5.015 1.667  -2.136 H6  A1BTG 43 
A1BTG H5  H22 H 0 1 N N N N N N 6.678  15.318 27.175 -3.456 2.865  -0.655 H5  A1BTG 44 
# 
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 
A1BTG C   O   SING N N 1  
A1BTG O   C1  SING N N 2  
A1BTG C1  C2  DOUB Y N 3  
A1BTG C2  C3  SING Y N 4  
A1BTG C3  C4  DOUB Y N 5  
A1BTG C4  C5  SING Y N 6  
A1BTG C5  C6  DOUB Y N 7  
A1BTG C1  C6  SING Y N 8  
A1BTG C6  C7  SING N N 9  
A1BTG O1  C7  SING N N 10 
A1BTG C8  O1  SING N N 11 
A1BTG C7  C9  SING N N 12 
A1BTG O2  C9  DOUB N N 13 
A1BTG C9  N   SING N N 14 
A1BTG N   C10 SING N N 15 
A1BTG C10 C11 SING N N 16 
A1BTG C11 C12 SING N N 17 
A1BTG C12 C13 SING N N 18 
A1BTG C13 C14 SING N N 19 
A1BTG N1  C14 SING N N 20 
A1BTG C14 O3  DOUB N N 21 
A1BTG C15 C13 SING N N 22 
A1BTG N   C15 SING N N 23 
A1BTG N1  H19 SING N N 24 
A1BTG N1  H18 SING N N 25 
A1BTG C4  H7  SING N N 26 
A1BTG C5  H8  SING N N 27 
A1BTG C7  H   SING N N 28 
A1BTG C8  H9  SING N N 29 
A1BTG C8  H11 SING N N 30 
A1BTG C8  H10 SING N N 31 
A1BTG C10 H12 SING N N 32 
A1BTG C10 H13 SING N N 33 
A1BTG C13 H1  SING N N 34 
A1BTG C15 H20 SING N N 35 
A1BTG C15 H21 SING N N 36 
A1BTG C12 H16 SING N N 37 
A1BTG C12 H17 SING N N 38 
A1BTG C11 H14 SING N N 39 
A1BTG C11 H15 SING N N 40 
A1BTG C   H2  SING N N 41 
A1BTG C   H3  SING N N 42 
A1BTG C   H4  SING N N 43 
A1BTG C3  H6  SING N N 44 
A1BTG C2  H5  SING N N 45 
# 
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 
A1BTG SMILES           ACDLabs              14.52   "O=C(C(OC)c1ccccc1OC)N1CCCC(C1)C(N)=O"                                                                                                           
A1BTG InChI            InChI                1.06    "InChI=1S/C16H22N2O4/c1-21-13-8-4-3-7-12(13)14(22-2)16(20)18-9-5-6-11(10-18)15(17)19/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3,(H2,17,19)/t11-,14-/m0/s1" 
A1BTG InChIKey         InChI                1.06    SGKREISFYQPEPI-FZMZJTMJSA-N                                                                                                                      
A1BTG SMILES_CANONICAL CACTVS               3.385   "CO[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2ccccc2OC"                                                                                                 
A1BTG SMILES           CACTVS               3.385   "CO[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2ccccc2OC"                                                                                                     
A1BTG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1[C@H](C(=O)N2CCC[C@@H](C2)C(=O)N)OC"                                                                                                  
A1BTG SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1C(C(=O)N2CCCC(C2)C(=O)N)OC"                                                                                                           
# 
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 
A1BTG "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-2-methoxy-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide"         
A1BTG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{R})-2-methoxy-2-(2-methoxyphenyl)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 
A1BTG "Create component" 2025-01-15 RCSB 
A1BTG "Initial release"  2025-02-26 RCSB 
# 
