data_A1BR7
# 
_chem_comp.id                                    A1BR7 
_chem_comp.name                                  "(3S)-1-[(2-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 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                        277.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BR7 
_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        7HW3 
_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 
A1BR7 N1  N1  N 0 1 N N N N N N 10.960 13.584 22.182 1.134  -0.530 -0.274 N1  A1BR7 1  
A1BR7 C4  C1  C 0 1 Y N N N N N 8.486  11.593 25.725 -2.870 -0.193 1.892  C4  A1BR7 2  
A1BR7 C5  C2  C 0 1 Y N N N N N 9.431  11.334 24.736 -2.493 -0.426 0.581  C5  A1BR7 3  
A1BR7 C6  C3  C 0 1 N N N N N N 10.356 12.429 24.253 -1.201 -1.138 0.273  C6  A1BR7 4  
A1BR7 C7  C4  C 0 1 N N N N N N 10.000 12.900 22.854 -0.116 -0.122 0.023  C7  A1BR7 5  
A1BR7 C8  C5  C 0 1 N N N N N N 12.349 13.724 22.665 1.454  -1.962 -0.356 C8  A1BR7 6  
A1BR7 C10 C6  C 0 1 N N N N N N 12.869 15.257 20.757 3.810  -1.327 0.181  C10 A1BR7 7  
A1BR7 C13 C7  C 0 1 N N N N N N 10.700 13.931 20.780 2.201  0.448  -0.527 C13 A1BR7 8  
A1BR7 O2  O1  O 0 1 N N N N N N 10.749 16.353 18.318 5.596  0.570  -0.321 O2  A1BR7 9  
A1BR7 C12 C8  C 0 1 N N N N N N 11.255 15.347 18.818 4.541  1.040  0.049  C12 A1BR7 10 
A1BR7 N2  N2  N 0 1 N N N N N N 11.674 14.317 18.087 4.399  2.376  0.156  N2  A1BR7 11 
A1BR7 C11 C9  C 0 1 N N R N N N 11.399 15.216 20.326 3.388  0.130  0.387  C11 A1BR7 12 
A1BR7 C9  C10 C 0 1 N N N N N N 12.981 15.050 22.264 2.650  -2.253 0.556  C9  A1BR7 13 
A1BR7 O1  O2  O 0 1 N N N N N N 8.925  12.588 22.335 -0.368 1.063  0.087  O1  A1BR7 14 
A1BR7 C1  C11 C 0 1 Y N N N N N 9.470  10.014 24.255 -3.323 0.003  -0.447 C1  A1BR7 15 
A1BR7 O   O3  O 0 1 N N N N N N 10.395 9.795  23.299 -2.965 -0.221 -1.737 O   A1BR7 16 
A1BR7 C   C12 C 0 1 N N N N N N 10.663 8.442  22.913 -3.860 0.245  -2.748 C   A1BR7 17 
A1BR7 C3  C13 C 0 1 Y N N N N N 7.663  10.584 26.186 -4.071 0.461  2.129  C3  A1BR7 18 
A1BR7 C2  C14 C 0 1 Y N N N N N 7.789  9.334  25.633 -4.849 0.854  1.059  C2  A1BR7 19 
A1BR7 N   N3  N 0 1 Y N N N N N 8.677  9.035  24.674 -4.458 0.626  -0.181 N   A1BR7 20 
A1BR7 H6  H1  H 0 1 N N N N N N 8.396  12.588 26.134 -2.245 -0.515 2.712  H6  A1BR7 21 
A1BR7 H7  H2  H 0 1 N N N N N N 10.286 13.283 24.943 -0.921 -1.766 1.119  H7  A1BR7 22 
A1BR7 H8  H3  H 0 1 N N N N N N 11.387 12.046 24.247 -1.329 -1.758 -0.614 H8  A1BR7 23 
A1BR7 H9  H4  H 0 1 N N N N N N 12.349 13.652 23.763 0.595  -2.548 -0.030 H9  A1BR7 24 
A1BR7 H10 H5  H 0 1 N N N N N N 12.952 12.906 22.244 1.707  -2.221 -1.384 H10 A1BR7 25 
A1BR7 H13 H6  H 0 1 N N N N N N 13.299 16.234 20.491 4.076  -1.483 -0.864 H13 A1BR7 26 
A1BR7 H14 H7  H 0 1 N N N N N N 13.422 14.460 20.238 4.670  -1.548 0.813  H14 A1BR7 27 
A1BR7 H17 H8  H 0 1 N N N N N N 9.615  14.060 20.649 2.514  0.385  -1.569 H17 A1BR7 28 
A1BR7 H18 H9  H 0 1 N N N N N N 11.049 13.103 20.146 1.834  1.452  -0.314 H18 A1BR7 29 
A1BR7 H16 H10 H 0 1 N N N N N N 11.584 14.341 17.091 5.141  2.961  -0.061 H16 A1BR7 30 
A1BR7 H15 H11 H 0 1 N N N N N N 12.079 13.519 18.533 3.556  2.752  0.452  H15 A1BR7 31 
A1BR7 H   H12 H 0 1 N N N N N N 10.884 16.067 20.795 3.098  0.282  1.427  H   A1BR7 32 
A1BR7 H12 H13 H 0 1 N N N N N N 12.463 15.870 22.782 2.367  -2.079 1.594  H12 A1BR7 33 
A1BR7 H11 H14 H 0 1 N N N N N N 14.043 15.047 22.552 2.959  -3.290 0.432  H11 A1BR7 34 
A1BR7 H2  H15 H 0 1 N N N N N N 11.435 8.430  22.130 -3.456 0.003  -3.731 H2  A1BR7 35 
A1BR7 H1  H16 H 0 1 N N N N N N 11.018 7.875  23.786 -4.830 -0.239 -2.626 H1  A1BR7 36 
A1BR7 H3  H17 H 0 1 N N N N N N 9.742  7.982  22.527 -3.979 1.324  -2.660 H3  A1BR7 37 
A1BR7 H5  H18 H 0 1 N N N N N N 6.938  10.774 26.963 -4.395 0.658  3.140  H5  A1BR7 38 
A1BR7 H4  H19 H 0 1 N N N N N N 7.138  8.549  25.989 -5.785 1.363  1.237  H4  A1BR7 39 
# 
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 
A1BR7 C   O   SING N N 1  
A1BR7 O   C1  SING N N 2  
A1BR7 C1  N   DOUB Y N 3  
A1BR7 N   C2  SING Y N 4  
A1BR7 C2  C3  DOUB Y N 5  
A1BR7 C3  C4  SING Y N 6  
A1BR7 C4  C5  DOUB Y N 7  
A1BR7 C1  C5  SING Y N 8  
A1BR7 C5  C6  SING N N 9  
A1BR7 C6  C7  SING N N 10 
A1BR7 O1  C7  DOUB N N 11 
A1BR7 C7  N1  SING N N 12 
A1BR7 N1  C8  SING N N 13 
A1BR7 C8  C9  SING N N 14 
A1BR7 C9  C10 SING N N 15 
A1BR7 C10 C11 SING N N 16 
A1BR7 C11 C12 SING N N 17 
A1BR7 N2  C12 SING N N 18 
A1BR7 C12 O2  DOUB N N 19 
A1BR7 C13 C11 SING N N 20 
A1BR7 N1  C13 SING N N 21 
A1BR7 C4  H6  SING N N 22 
A1BR7 C6  H7  SING N N 23 
A1BR7 C6  H8  SING N N 24 
A1BR7 C8  H9  SING N N 25 
A1BR7 C8  H10 SING N N 26 
A1BR7 C10 H13 SING N N 27 
A1BR7 C10 H14 SING N N 28 
A1BR7 C13 H17 SING N N 29 
A1BR7 C13 H18 SING N N 30 
A1BR7 N2  H16 SING N N 31 
A1BR7 N2  H15 SING N N 32 
A1BR7 C11 H   SING N N 33 
A1BR7 C9  H12 SING N N 34 
A1BR7 C9  H11 SING N N 35 
A1BR7 C   H2  SING N N 36 
A1BR7 C   H1  SING N N 37 
A1BR7 C   H3  SING N N 38 
A1BR7 C3  H5  SING N N 39 
A1BR7 C2  H4  SING N N 40 
# 
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 
A1BR7 SMILES           ACDLabs              14.52   "O=C(Cc1cccnc1OC)N1CCCC(C1)C(N)=O"                                                                                             
A1BR7 InChI            InChI                1.06    "InChI=1S/C14H19N3O3/c1-20-14-10(4-2-6-16-14)8-12(18)17-7-3-5-11(9-17)13(15)19/h2,4,6,11H,3,5,7-9H2,1H3,(H2,15,19)/t11-/m0/s1" 
A1BR7 InChIKey         InChI                1.06    DPQNQDXNIINHJH-NSHDSACASA-N                                                                                                    
A1BR7 SMILES_CANONICAL CACTVS               3.385   "COc1ncccc1CC(=O)N2CCC[C@H](C2)C(N)=O"                                                                                         
A1BR7 SMILES           CACTVS               3.385   "COc1ncccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                          
A1BR7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccn1)CC(=O)N2CCC[C@H](C2)C(=O)N"                                                                                       
A1BR7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccn1)CC(=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 
A1BR7 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide"        
A1BR7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-1-[2-(2-methoxypyridin-3-yl)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 
A1BR7 "Create component" 2025-01-14 RCSB 
A1BR7 "Initial release"  2025-02-26 RCSB 
# 
