data_A1BRR
# 
_chem_comp.id                                    A1BRR 
_chem_comp.name                                  "(3S)-1-{[2-(methoxymethyl)phenyl]acetyl}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                     2025-01-14 
_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                        290.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRR 
_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        7HYF 
_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 
A1BRR N1  N1  N 0 1 N N N N N N 11.438 14.722 17.749 -4.345 0.580  -2.337 N1  A1BRR 1  
A1BRR C4  C1  C 0 1 Y N N N N N 6.857  10.553 25.971 4.869  -0.901 -0.966 C4  A1BRR 2  
A1BRR C5  C2  C 0 1 Y N N N N N 6.588  11.894 26.104 4.286  -2.116 -0.659 C5  A1BRR 3  
A1BRR C6  C3  C 0 1 Y N N N N N 7.431  12.828 25.529 3.067  -2.152 -0.007 C6  A1BRR 4  
A1BRR C7  C4  C 0 1 Y N N N N N 8.569  12.431 24.828 2.432  -0.974 0.337  C7  A1BRR 5  
A1BRR C8  C5  C 0 1 N N N N N N 9.516  13.492 24.314 1.104  -1.014 1.048  C8  A1BRR 6  
A1BRR C10 C6  C 0 1 N N N N N N 11.193 15.437 23.030 -1.624 -1.038 1.873  C10 A1BRR 7  
A1BRR C13 C7  C 0 1 N N S N N N 11.192 15.035 20.129 -3.308 0.351  -0.103 C13 A1BRR 8  
A1BRR C15 C8  C 0 1 N N N N N N 9.906  15.247 20.937 -2.390 -0.801 -0.525 C15 A1BRR 9  
A1BRR O2  O1  O 0 1 N N N N N N 10.578 16.668 18.482 -5.623 0.264  -0.552 O2  A1BRR 10 
A1BRR C14 C9  C 0 1 N N N N N N 11.043 15.547 18.707 -4.509 0.395  -1.012 C14 A1BRR 11 
A1BRR C12 C10 C 0 1 N N N N N N 12.369 15.726 20.839 -3.768 0.129  1.340  C12 A1BRR 12 
A1BRR C11 C11 C 0 1 N N N N N N 12.502 15.242 22.283 -2.551 0.116  2.268  C11 A1BRR 13 
A1BRR N   N2  N 0 1 N N N N N N 10.084 14.783 22.318 -1.294 -0.912 0.447  N   A1BRR 14 
A1BRR C9  C12 C 0 1 N N N N N N 9.276  13.840 22.855 -0.009 -0.899 0.038  C9  A1BRR 15 
A1BRR O1  O2  O 0 1 N N N N N N 8.381  13.312 22.214 0.250  -0.794 -1.141 O1  A1BRR 16 
A1BRR C3  C13 C 0 1 Y N N N N N 7.972  10.136 25.264 4.237  0.278  -0.616 C3  A1BRR 17 
A1BRR C2  C14 C 0 1 Y N N N N N 8.842  11.061 24.691 3.016  0.241  0.031  C2  A1BRR 18 
A1BRR C1  C15 C 0 1 N N N N N N 10.070 10.566 23.974 2.326  1.526  0.412  C1  A1BRR 19 
A1BRR O   O3  O 0 1 N N N N N N 9.841  9.280  23.449 3.127  2.636  0.002  O   A1BRR 20 
A1BRR C   C16 C 0 1 N N N N N N 11.026 8.715  22.927 2.560  3.909  0.318  C   A1BRR 21 
A1BRR H19 H1  H 0 1 N N N N N N 11.366 14.998 16.790 -3.454 0.685  -2.705 H19 A1BRR 22 
A1BRR H18 H2  H 0 1 N N N N N N 11.808 13.823 17.984 -5.118 0.605  -2.923 H18 A1BRR 23 
A1BRR H7  H3  H 0 1 N N N N N N 6.198  9.824  26.418 5.821  -0.872 -1.475 H7  A1BRR 24 
A1BRR H8  H4  H 0 1 N N N N N N 5.719  12.219 26.657 4.782  -3.036 -0.929 H8  A1BRR 25 
A1BRR H9  H5  H 0 1 N N N N N N 7.204  13.880 25.624 2.612  -3.102 0.233  H9  A1BRR 26 
A1BRR H10 H6  H 0 1 N N N N N N 9.385  14.402 24.918 1.008  -1.957 1.587  H10 A1BRR 27 
A1BRR H11 H7  H 0 1 N N N N N N 10.547 13.125 24.422 1.043  -0.184 1.752  H11 A1BRR 28 
A1BRR H13 H8  H 0 1 N N N N N N 10.983 16.513 23.115 -0.711 -0.992 2.466  H13 A1BRR 29 
A1BRR H12 H9  H 0 1 N N N N N N 11.283 15.001 24.036 -2.128 -1.988 2.051  H12 A1BRR 30 
A1BRR H   H10 H 0 1 N N N N N N 11.400 13.956 20.090 -2.765 1.293  -0.171 H   A1BRR 31 
A1BRR H20 H11 H 0 1 N N N N N N 9.656  16.318 20.944 -2.956 -1.732 -0.545 H20 A1BRR 32 
A1BRR H21 H12 H 0 1 N N N N N N 9.087  14.682 20.468 -1.983 -0.599 -1.516 H21 A1BRR 33 
A1BRR H16 H13 H 0 1 N N N N N N 12.201 16.813 20.839 -4.441 0.934  1.634  H16 A1BRR 34 
A1BRR H17 H14 H 0 1 N N N N N N 13.299 15.499 20.297 -4.289 -0.826 1.412  H17 A1BRR 35 
A1BRR H14 H15 H 0 1 N N N N N N 13.295 15.815 22.786 -2.881 -0.019 3.298  H14 A1BRR 36 
A1BRR H15 H16 H 0 1 N N N N N N 12.764 14.174 22.284 -2.015 1.061  2.178  H15 A1BRR 37 
A1BRR H6  H17 H 0 1 N N N N N N 8.170  9.080  25.155 4.693  1.227  -0.855 H6  A1BRR 38 
A1BRR H4  H18 H 0 1 N N N N N N 10.912 10.525 24.681 1.355  1.577  -0.080 H4  A1BRR 39 
A1BRR H5  H19 H 0 1 N N N N N N 10.314 11.256 23.153 2.188  1.557  1.493  H5  A1BRR 40 
A1BRR H1  H20 H 0 1 N N N N N N 10.810 7.713  22.527 1.594  4.010  -0.176 H1  A1BRR 41 
A1BRR H3  H21 H 0 1 N N N N N N 11.414 9.356  22.121 2.427  3.990  1.397  H3  A1BRR 42 
A1BRR H2  H22 H 0 1 N N N N N N 11.777 8.636  23.726 3.228  4.699  -0.025 H2  A1BRR 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 
A1BRR C   O   SING N N 1  
A1BRR O   C1  SING N N 2  
A1BRR C1  C2  SING N N 3  
A1BRR C2  C3  DOUB Y N 4  
A1BRR C3  C4  SING Y N 5  
A1BRR C4  C5  DOUB Y N 6  
A1BRR C5  C6  SING Y N 7  
A1BRR C6  C7  DOUB Y N 8  
A1BRR C2  C7  SING Y N 9  
A1BRR C7  C8  SING N N 10 
A1BRR C8  C9  SING N N 11 
A1BRR O1  C9  DOUB N N 12 
A1BRR C9  N   SING N N 13 
A1BRR N   C10 SING N N 14 
A1BRR C10 C11 SING N N 15 
A1BRR C11 C12 SING N N 16 
A1BRR C12 C13 SING N N 17 
A1BRR C13 C14 SING N N 18 
A1BRR N1  C14 SING N N 19 
A1BRR C14 O2  DOUB N N 20 
A1BRR C15 C13 SING N N 21 
A1BRR N   C15 SING N N 22 
A1BRR N1  H19 SING N N 23 
A1BRR N1  H18 SING N N 24 
A1BRR C4  H7  SING N N 25 
A1BRR C5  H8  SING N N 26 
A1BRR C6  H9  SING N N 27 
A1BRR C8  H10 SING N N 28 
A1BRR C8  H11 SING N N 29 
A1BRR C10 H13 SING N N 30 
A1BRR C10 H12 SING N N 31 
A1BRR C13 H   SING N N 32 
A1BRR C15 H20 SING N N 33 
A1BRR C15 H21 SING N N 34 
A1BRR C12 H16 SING N N 35 
A1BRR C12 H17 SING N N 36 
A1BRR C11 H14 SING N N 37 
A1BRR C11 H15 SING N N 38 
A1BRR C3  H6  SING N N 39 
A1BRR C1  H4  SING N N 40 
A1BRR C1  H5  SING N N 41 
A1BRR C   H1  SING N N 42 
A1BRR C   H3  SING N N 43 
A1BRR C   H2  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 
A1BRR SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1COC)N1CCCC(C1)C(N)=O"                                                                                                
A1BRR InChI            InChI                1.06    "InChI=1S/C16H22N2O3/c1-21-11-14-6-3-2-5-12(14)9-15(19)18-8-4-7-13(10-18)16(17)20/h2-3,5-6,13H,4,7-11H2,1H3,(H2,17,20)/t13-/m0/s1" 
A1BRR InChIKey         InChI                1.06    GQZCOZOYCMVRCF-ZDUSSCGKSA-N                                                                                                        
A1BRR SMILES_CANONICAL CACTVS               3.385   "COCc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                           
A1BRR SMILES           CACTVS               3.385   "COCc1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                             
A1BRR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COCc1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                           
A1BRR SMILES           "OpenEye OEToolkits" 3.1.0.0 "COCc1ccccc1CC(=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 
A1BRR "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(methoxymethyl)phenyl]acetyl}piperidine-3-carboxamide"        
A1BRR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-(methoxymethyl)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 
A1BRR "Create component" 2025-01-14 RCSB 
A1BRR "Initial release"  2025-02-26 RCSB 
# 
