data_A1BRM
# 
_chem_comp.id                                    A1BRM 
_chem_comp.name                                  "(3S)-1-[(3-methoxypyridin-2-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                     A1BRM 
_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        7HXG 
_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 
A1BRM N1  N1  N 0 1 N N N N N N 25.262 13.758 10.588 1.142  0.790  0.393  N1  A1BRM 1  
A1BRM C4  C1  C 0 1 Y N N N N N 28.331 10.395 7.003  -4.359 1.586  -0.827 C4  A1BRM 2  
A1BRM C5  C2  C 0 1 Y N N N N N 26.572 11.070 8.325  -2.580 0.623  0.276  C5  A1BRM 3  
A1BRM C6  C3  C 0 1 N N N N N N 25.679 12.192 8.763  -1.260 0.788  0.983  C6  A1BRM 4  
A1BRM C7  C4  C 0 1 N N N N N N 26.004 12.714 10.148 -0.137 0.674  -0.015 C7  A1BRM 5  
A1BRM C8  C5  C 0 1 N N N N N N 24.223 14.454 9.813  1.458  1.027  1.808  C8  A1BRM 6  
A1BRM C10 C6  C 0 1 N N N N N N 22.983 14.864 11.963 3.665  -0.052 1.356  C10 A1BRM 7  
A1BRM C13 C7  C 0 1 N N N N N N 25.414 14.250 11.958 2.248  0.676  -0.568 C13 A1BRM 8  
A1BRM O2  O1  O 0 1 N N N N N N 24.699 15.668 14.425 5.535  -0.208 -0.520 O2  A1BRM 9  
A1BRM C12 C8  C 0 1 N N N N N N 24.216 14.569 14.156 4.432  -0.431 -0.972 C12 A1BRM 10 
A1BRM N2  N2  N 0 1 N N N N N N 23.807 13.717 15.087 4.285  -0.714 -2.282 N2  A1BRM 11 
A1BRM C11 C9  C 0 1 N N S N N N 24.087 14.097 12.716 3.225  -0.393 -0.070 C11 A1BRM 12 
A1BRM C9  C10 C 0 1 N N N N N N 22.873 14.367 10.517 2.444  -0.045 2.280  C9  A1BRM 13 
A1BRM O1  O2  O 0 1 N N N N N N 26.878 12.207 10.830 -0.385 0.478  -1.186 O1  A1BRM 14 
A1BRM C1  C11 C 0 1 Y N N N N N 26.312 9.751  8.709  -3.134 -0.643 0.142  C1  A1BRM 15 
A1BRM O   O3  O 0 1 N N N N N N 25.267 9.589  9.583  -2.492 -1.732 0.640  O   A1BRM 16 
A1BRM C   C12 C 0 1 N N N N N N 24.916 8.257  9.978  -3.127 -2.999 0.457  C   A1BRM 17 
A1BRM N   N3  N 0 1 Y N N N N N 27.575 11.394 7.492  -3.202 1.683  -0.201 N   A1BRM 18 
A1BRM C3  C13 C 0 1 Y N N N N N 28.141 9.067  7.330  -4.970 0.360  -1.003 C3  A1BRM 19 
A1BRM C2  C14 C 0 1 Y N N N N N 27.107 8.733  8.198  -4.353 -0.780 -0.513 C2  A1BRM 20 
A1BRM H6  H1  H 0 1 N N N N N N 29.128 10.645 6.319  -4.837 2.479  -1.203 H6  A1BRM 21 
A1BRM H7  H2  H 0 1 N N N N N N 25.781 13.020 8.046  -1.224 1.767  1.461  H7  A1BRM 22 
A1BRM H8  H3  H 0 1 N N N N N N 24.640 11.832 8.761  -1.153 0.010  1.740  H8  A1BRM 23 
A1BRM H9  H4  H 0 1 N N N N N N 24.504 15.512 9.701  1.908  2.013  1.921  H9  A1BRM 24 
A1BRM H10 H5  H 0 1 N N N N N N 24.142 13.989 8.819  0.545  0.970  2.401  H10 A1BRM 25 
A1BRM H13 H6  H 0 1 N N N N N N 23.226 15.937 11.959 4.379  -0.798 1.704  H13 A1BRM 26 
A1BRM H14 H7  H 0 1 N N N N N N 22.021 14.708 12.473 4.133  0.932  1.366  H14 A1BRM 27 
A1BRM H17 H8  H 0 1 N N N N N N 25.701 15.312 11.935 1.856  0.386  -1.543 H17 A1BRM 28 
A1BRM H18 H9  H 0 1 N N N N N N 26.196 13.670 12.470 2.763  1.633  -0.648 H18 A1BRM 29 
A1BRM H15 H10 H 0 1 N N N N N N 23.885 13.958 16.054 5.062  -0.738 -2.862 H15 A1BRM 30 
A1BRM H16 H11 H 0 1 N N N N N N 23.420 12.834 14.821 3.403  -0.893 -2.643 H16 A1BRM 31 
A1BRM H   H12 H 0 1 N N N N N N 23.818 13.031 12.724 2.735  -1.367 -0.076 H   A1BRM 32 
A1BRM H11 H13 H 0 1 N N N N N N 22.143 14.988 9.976  2.761  0.175  3.299  H11 A1BRM 33 
A1BRM H12 H14 H 0 1 N N N N N N 22.534 13.321 10.520 1.961  -1.022 2.251  H12 A1BRM 34 
A1BRM H2  H15 H 0 1 N N N N N N 24.066 8.293  10.675 -4.104 -2.989 0.939  H2  A1BRM 35 
A1BRM H3  H16 H 0 1 N N N N N N 24.636 7.673  9.089  -3.250 -3.193 -0.609 H3  A1BRM 36 
A1BRM H1  H17 H 0 1 N N N N N N 25.776 7.783  10.473 -2.511 -3.782 0.900  H1  A1BRM 37 
A1BRM H5  H18 H 0 1 N N N N N N 28.783 8.302  6.919  -5.918 0.290  -1.517 H5  A1BRM 38 
A1BRM H4  H19 H 0 1 N N N N N N 26.926 7.703  8.469  -4.810 -1.752 -0.633 H4  A1BRM 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 
A1BRM C   O   SING N N 1  
A1BRM O   C1  SING N N 2  
A1BRM C1  C2  DOUB Y N 3  
A1BRM C2  C3  SING Y N 4  
A1BRM C3  C4  DOUB Y N 5  
A1BRM C4  N   SING Y N 6  
A1BRM N   C5  DOUB Y N 7  
A1BRM C1  C5  SING Y N 8  
A1BRM C5  C6  SING N N 9  
A1BRM C6  C7  SING N N 10 
A1BRM O1  C7  DOUB N N 11 
A1BRM C7  N1  SING N N 12 
A1BRM N1  C8  SING N N 13 
A1BRM C8  C9  SING N N 14 
A1BRM C9  C10 SING N N 15 
A1BRM C10 C11 SING N N 16 
A1BRM C11 C12 SING N N 17 
A1BRM N2  C12 SING N N 18 
A1BRM C12 O2  DOUB N N 19 
A1BRM C13 C11 SING N N 20 
A1BRM N1  C13 SING N N 21 
A1BRM C4  H6  SING N N 22 
A1BRM C6  H7  SING N N 23 
A1BRM C6  H8  SING N N 24 
A1BRM C8  H9  SING N N 25 
A1BRM C8  H10 SING N N 26 
A1BRM C10 H13 SING N N 27 
A1BRM C10 H14 SING N N 28 
A1BRM C13 H17 SING N N 29 
A1BRM C13 H18 SING N N 30 
A1BRM N2  H15 SING N N 31 
A1BRM N2  H16 SING N N 32 
A1BRM C11 H   SING N N 33 
A1BRM C9  H11 SING N N 34 
A1BRM C9  H12 SING N N 35 
A1BRM C   H2  SING N N 36 
A1BRM C   H3  SING N N 37 
A1BRM C   H1  SING N N 38 
A1BRM C3  H5  SING N N 39 
A1BRM 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 
A1BRM SMILES           ACDLabs              14.52   "O=C(Cc1ncccc1OC)N1CCCC(C1)C(N)=O"                                                                                             
A1BRM InChI            InChI                1.06    "InChI=1S/C14H19N3O3/c1-20-12-5-2-6-16-11(12)8-13(18)17-7-3-4-10(9-17)14(15)19/h2,5-6,10H,3-4,7-9H2,1H3,(H2,15,19)/t10-/m0/s1" 
A1BRM InChIKey         InChI                1.06    VJNDTMIDSGNFJC-JTQLQIEISA-N                                                                                                    
A1BRM SMILES_CANONICAL CACTVS               3.385   "COc1cccnc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                        
A1BRM SMILES           CACTVS               3.385   "COc1cccnc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                          
A1BRM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccnc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                        
A1BRM SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccnc1CC(=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 
A1BRM "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-methoxypyridin-2-yl)acetyl]piperidine-3-carboxamide"        
A1BRM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(3-methoxypyridin-2-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 
A1BRM "Create component" 2025-01-14 RCSB 
A1BRM "Initial release"  2025-02-26 RCSB 
# 
