data_A1B1M
# 
_chem_comp.id                                    A1B1M 
_chem_comp.name                                  "(3S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        292.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1M 
_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        7I3E 
_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 
A1B1M N1  N1  N 0 1 N N N N N N 11.004 15.463 17.265 5.300  -1.525 0.753  N1  A1B1M 1  
A1B1M C4  C1  C 0 1 Y N N N N N 5.508  12.815 25.358 -4.754 1.182  -0.022 C4  A1B1M 2  
A1B1M C5  C2  C 0 1 Y N N N N N 5.921  13.759 24.428 -3.409 1.384  0.230  C5  A1B1M 3  
A1B1M C6  C3  C 0 1 Y N N N N N 6.891  13.453 23.481 -2.545 0.308  0.275  C6  A1B1M 4  
A1B1M C7  C4  C 0 1 N N S N N N 7.303  14.449 22.409 -1.079 0.529  0.549  C7  A1B1M 5  
A1B1M C8  C5  C 0 1 N N N N N N 8.797  14.373 22.093 -0.319 0.617  -0.776 C8  A1B1M 6  
A1B1M C10 C6  C 0 1 N N S N N N 10.627 16.000 19.578 3.203  -0.290 0.310  C10 A1B1M 7  
A1B1M C13 C7  C 0 1 N N N N N N 11.665 16.663 21.763 3.094  2.168  -0.040 C13 A1B1M 8  
A1B1M O3  O1  O 0 1 N N N N N N 10.407 16.002 23.660 0.923  2.890  -0.502 O3  A1B1M 9  
A1B1M C14 C8  C 0 1 N N N N N N 10.470 16.070 22.455 1.648  1.928  -0.364 C14 A1B1M 10 
A1B1M C12 C9  C 0 1 N N N N N N 11.483 17.040 20.301 3.911  0.907  -0.335 C12 A1B1M 11 
A1B1M C11 C10 C 0 1 N N N N N N 10.478 16.335 18.106 4.074  -1.515 0.194  C11 A1B1M 12 
A1B1M O2  O2  O 0 1 N N N N N N 9.913  17.366 17.742 3.671  -2.491 -0.401 O2  A1B1M 13 
A1B1M C9  C11 C 0 1 N N N N N N 9.294  16.063 20.310 1.879  -0.527 -0.418 C9  A1B1M 14 
A1B1M N   N2  N 0 1 N N N N N N 9.516  15.576 21.669 1.118  0.712  -0.509 N   A1B1M 15 
A1B1M O1  O3  O 0 1 N N N N N N 6.579  14.214 21.201 -0.910 1.746  1.278  O1  A1B1M 16 
A1B1M C1  C12 C 0 1 Y N N N N N 7.435  12.178 23.510 -3.026 -0.977 0.066  C1  A1B1M 17 
A1B1M O   O4  O 0 1 N N N N N N 8.251  11.888 22.476 -2.176 -2.036 0.104  O   A1B1M 18 
A1B1M C   C13 C 0 1 N N N N N N 8.916  10.697 22.520 -2.740 -3.329 -0.125 C   A1B1M 19 
A1B1M C3  C14 C 0 1 Y N N N N N 6.070  11.556 25.370 -5.237 -0.097 -0.224 C3  A1B1M 20 
A1B1M C2  C15 C 0 1 Y N N N N N 7.050  11.230 24.454 -4.375 -1.177 -0.186 C2  A1B1M 21 
A1B1M H15 H1  H 0 1 N N N N N N 10.954 15.626 16.280 5.622  -0.744 1.229  H15 A1B1M 22 
A1B1M H14 H2  H 0 1 N N N N N N 11.453 14.640 17.614 5.859  -2.314 0.682  H14 A1B1M 23 
A1B1M H7  H3  H 0 1 N N N N N N 4.742  13.068 26.076 -5.428 2.025  -0.057 H7  A1B1M 24 
A1B1M H8  H4  H 0 1 N N N N N N 5.482  14.746 24.441 -3.035 2.384  0.392  H8  A1B1M 25 
A1B1M H   H5  H 0 1 N N N N N N 7.082  15.462 22.777 -0.690 -0.303 1.137  H   A1B1M 26 
A1B1M H10 H6  H 0 1 N N N N N N 9.296  14.008 23.003 -0.521 -0.274 -1.370 H10 A1B1M 27 
A1B1M H11 H7  H 0 1 N N N N N N 8.914  13.632 21.288 -0.646 1.501  -1.324 H11 A1B1M 28 
A1B1M H1  H8  H 0 1 N N N N N N 11.073 15.001 19.694 3.009  -0.078 1.362  H1  A1B1M 29 
A1B1M H19 H9  H 0 1 N N N N N N 12.483 15.929 21.820 3.469  2.992  -0.647 H19 A1B1M 30 
A1B1M H18 H10 H 0 1 N N N N N N 11.951 17.574 22.310 3.191  2.422  1.016  H18 A1B1M 31 
A1B1M H17 H11 H 0 1 N N N N N N 12.469 17.096 19.817 4.911  1.012  0.085  H17 A1B1M 32 
A1B1M H16 H12 H 0 1 N N N N N N 10.988 18.021 20.240 3.978  0.757  -1.412 H16 A1B1M 33 
A1B1M H13 H13 H 0 1 N N N N N N 8.555  15.428 19.800 2.082  -0.900 -1.422 H13 A1B1M 34 
A1B1M H12 H14 H 0 1 N N N N N N 8.929  17.100 20.338 1.294  -1.266 0.129  H12 A1B1M 35 
A1B1M H9  H15 H 0 1 N N N N N N 6.848  14.844 20.543 -1.235 2.530  0.815  H9  A1B1M 36 
A1B1M H2  H16 H 0 1 N N N N N N 9.540  10.592 21.621 -1.956 -4.084 -0.067 H2  A1B1M 37 
A1B1M H3  H17 H 0 1 N N N N N N 9.555  10.667 23.415 -3.498 -3.534 0.631  H3  A1B1M 38 
A1B1M H4  H18 H 0 1 N N N N N N 8.189  9.873  22.560 -3.198 -3.356 -1.114 H4  A1B1M 39 
A1B1M H6  H19 H 0 1 N N N N N N 5.744  10.825 26.095 -6.288 -0.253 -0.420 H6  A1B1M 40 
A1B1M H5  H20 H 0 1 N N N N N N 7.511  10.254 24.469 -4.752 -2.176 -0.349 H5  A1B1M 41 
# 
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 
A1B1M C   O   SING N N 1  
A1B1M O   C1  SING N N 2  
A1B1M C1  C2  DOUB Y N 3  
A1B1M C2  C3  SING Y N 4  
A1B1M C3  C4  DOUB Y N 5  
A1B1M C4  C5  SING Y N 6  
A1B1M C5  C6  DOUB Y N 7  
A1B1M C1  C6  SING Y N 8  
A1B1M C6  C7  SING N N 9  
A1B1M O1  C7  SING N N 10 
A1B1M C7  C8  SING N N 11 
A1B1M C8  N   SING N N 12 
A1B1M N   C9  SING N N 13 
A1B1M C9  C10 SING N N 14 
A1B1M C11 C10 SING N N 15 
A1B1M N1  C11 SING N N 16 
A1B1M O2  C11 DOUB N N 17 
A1B1M C10 C12 SING N N 18 
A1B1M C12 C13 SING N N 19 
A1B1M C13 C14 SING N N 20 
A1B1M N   C14 SING N N 21 
A1B1M C14 O3  DOUB N N 22 
A1B1M N1  H15 SING N N 23 
A1B1M N1  H14 SING N N 24 
A1B1M C4  H7  SING N N 25 
A1B1M C5  H8  SING N N 26 
A1B1M C7  H   SING N N 27 
A1B1M C8  H10 SING N N 28 
A1B1M C8  H11 SING N N 29 
A1B1M C10 H1  SING N N 30 
A1B1M C13 H19 SING N N 31 
A1B1M C13 H18 SING N N 32 
A1B1M C12 H17 SING N N 33 
A1B1M C12 H16 SING N N 34 
A1B1M C9  H13 SING N N 35 
A1B1M C9  H12 SING N N 36 
A1B1M O1  H9  SING N N 37 
A1B1M C   H2  SING N N 38 
A1B1M C   H3  SING N N 39 
A1B1M C   H4  SING N N 40 
A1B1M C3  H6  SING N N 41 
A1B1M C2  H5  SING N N 42 
# 
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 
A1B1M SMILES           ACDLabs              14.52   "OC(CN1CC(CCC1=O)C(N)=O)c1ccccc1OC"                                                                                                   
A1B1M InChI            InChI                1.06    "InChI=1S/C15H20N2O4/c1-21-13-5-3-2-4-11(13)12(18)9-17-8-10(15(16)20)6-7-14(17)19/h2-5,10,12,18H,6-9H2,1H3,(H2,16,20)/t10-,12-/m0/s1" 
A1B1M InChIKey         InChI                1.06    COPNVNDXUDILLN-JQWIXIFHSA-N                                                                                                           
A1B1M SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1[C@H](O)CN2C[C@H](CCC2=O)C(N)=O"                                                                                           
A1B1M SMILES           CACTVS               3.385   "COc1ccccc1[CH](O)CN2C[CH](CCC2=O)C(N)=O"                                                                                             
A1B1M SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1[C@@H](CN2C[C@H](CCC2=O)C(=O)N)O"                                                                                          
A1B1M SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1C(CN2CC(CCC2=O)C(=O)N)O"                                                                                                   
# 
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 
A1B1M "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide"                    
A1B1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-(2-methoxyphenyl)-2-oxidanyl-ethyl]-6-oxidanylidene-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 
A1B1M "Create component" 2025-03-19 RCSB 
A1B1M "Initial release"  2025-04-02 RCSB 
# 
