data_A1BQG
# 
_chem_comp.id                                    A1BQG 
_chem_comp.name                                  "(3S)-1-[(2-aminopyridin-3-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        262.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQG 
_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        7HWM 
_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 
A1BQG N1  N1  N 0 1 N N N N N N 9.474  14.763 22.011 0.928  0.569  -0.555 N1  A1BQG 1  
A1BQG N3  N2  N 0 1 N N N N N N 9.568  10.035 23.369 -2.462 0.022  2.135  N3  A1BQG 2  
A1BQG C4  C1  C 0 1 N N N N N N 10.502 15.438 22.819 1.250  2.000  -0.469 C4  A1BQG 3  
A1BQG C5  C2  C 0 1 N N N N N N 8.777  13.677 22.392 -0.348 0.146  -0.469 C5  A1BQG 4  
A1BQG C6  C3  C 0 1 N N N N N N 9.321  12.963 23.615 -1.462 1.143  -0.281 C6  A1BQG 5  
A1BQG C7  C4  C 0 1 Y N N N N N 8.351  11.962 24.193 -2.781 0.417  -0.215 C7  A1BQG 6  
A1BQG C8  C5  C 0 1 Y N N N N N 7.316  12.399 25.015 -3.555 0.266  -1.351 C8  A1BQG 7  
A1BQG C10 C6  C 0 1 Y N N N N N 6.839  10.158 25.589 -5.153 -0.909 -0.018 C10 A1BQG 8  
A1BQG O1  O1  O 0 1 N N N N N N 7.833  13.250 21.748 -0.600 -1.038 -0.542 O1  A1BQG 9  
A1BQG C3  C7  C 0 1 N N N N N N 11.865 15.399 22.133 2.304  2.204  0.624  C3  A1BQG 10 
A1BQG C2  C8  C 0 1 N N N N N N 11.756 15.858 20.677 3.509  1.305  0.338  C2  A1BQG 11 
A1BQG C12 C9  C 0 1 N N N N N N 9.341  15.266 20.642 2.025  -0.391 -0.744 C12 A1BQG 12 
A1BQG C1  C10 C 0 1 N N S N N N 10.675 15.070 19.922 3.070  -0.161 0.357  C1  A1BQG 13 
A1BQG C   C11 C 0 1 N N N N N N 10.630 15.437 18.450 4.264  -1.046 0.108  C   A1BQG 14 
A1BQG O   O2  O 0 1 N N N N N N 10.953 14.619 17.581 5.359  -0.553 -0.068 O   A1BQG 15 
A1BQG N   N3  N 0 1 N N N N N N 10.201 16.659 18.166 4.116  -2.385 0.080  N   A1BQG 16 
A1BQG C11 C12 C 0 1 Y N N N N N 8.556  10.549 24.089 -3.233 -0.116 0.987  C11 A1BQG 17 
A1BQG N2  N4  N 0 1 Y N N N N N 7.786  9.677  24.771 -4.391 -0.755 1.048  N2  A1BQG 18 
A1BQG C9  C13 C 0 1 Y N N N N N 6.564  11.492 25.734 -4.764 -0.410 -1.245 C9  A1BQG 19 
A1BQG H14 H1  H 0 1 N N N N N N 9.577  9.040  23.468 -1.612 0.489  2.096  H14 A1BQG 20 
A1BQG H15 H2  H 0 1 N N N N N N 9.446  10.273 22.405 -2.773 -0.348 2.976  H15 A1BQG 21 
A1BQG H8  H3  H 0 1 N N N N N N 10.578 14.935 23.794 1.643  2.345  -1.425 H8  A1BQG 22 
A1BQG H7  H4  H 0 1 N N N N N N 10.207 16.487 22.969 0.350  2.563  -0.220 H7  A1BQG 23 
A1BQG H10 H5  H 0 1 N N N N N N 10.243 12.434 23.331 -1.304 1.694  0.646  H10 A1BQG 24 
A1BQG H9  H6  H 0 1 N N N N N N 9.551  13.713 24.386 -1.472 1.839  -1.120 H9  A1BQG 25 
A1BQG H11 H7  H 0 1 N N N N N N 7.100  13.454 25.091 -3.228 0.666  -2.300 H11 A1BQG 26 
A1BQG H13 H8  H 0 1 N N N N N N 6.260  9.453  26.167 -6.092 -1.436 0.069  H13 A1BQG 27 
A1BQG H6  H9  H 0 1 N N N N N N 12.252 14.370 22.158 2.621  3.246  0.634  H6  A1BQG 28 
A1BQG H5  H10 H 0 1 N N N N N N 12.558 16.064 22.670 1.878  1.944  1.594  H5  A1BQG 29 
A1BQG H4  H11 H 0 1 N N N N N N 12.725 15.704 20.179 3.920  1.549  -0.641 H4  A1BQG 30 
A1BQG H3  H12 H 0 1 N N N N N N 11.499 16.927 20.657 4.271  1.466  1.101  H3  A1BQG 31 
A1BQG H17 H13 H 0 1 N N N N N N 8.551  14.709 20.117 1.637  -1.407 -0.675 H17 A1BQG 32 
A1BQG H16 H14 H 0 1 N N N N N N 9.084  16.335 20.663 2.479  -0.238 -1.724 H16 A1BQG 33 
A1BQG H   H15 H 0 1 N N N N N N 10.935 14.004 19.992 2.637  -0.399 1.329  H   A1BQG 34 
A1BQG H1  H16 H 0 1 N N N N N N 10.127 16.954 17.213 3.241  -2.780 0.220  H1  A1BQG 35 
A1BQG H2  H17 H 0 1 N N N N N N 9.951  17.285 18.904 4.884  -2.955 -0.081 H2  A1BQG 36 
A1BQG H12 H18 H 0 1 N N N N N N 5.778  11.826 26.395 -5.392 -0.545 -2.113 H12 A1BQG 37 
# 
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 
A1BQG N   C   SING N N 1  
A1BQG O   C   DOUB N N 2  
A1BQG C   C1  SING N N 3  
A1BQG C1  C2  SING N N 4  
A1BQG C2  C3  SING N N 5  
A1BQG C3  C4  SING N N 6  
A1BQG C4  N1  SING N N 7  
A1BQG N1  C5  SING N N 8  
A1BQG C5  O1  DOUB N N 9  
A1BQG C6  C5  SING N N 10 
A1BQG C7  C6  SING N N 11 
A1BQG C7  C8  DOUB Y N 12 
A1BQG C8  C9  SING Y N 13 
A1BQG C9  C10 DOUB Y N 14 
A1BQG C10 N2  SING Y N 15 
A1BQG N2  C11 DOUB Y N 16 
A1BQG C11 C7  SING Y N 17 
A1BQG N3  C11 SING N N 18 
A1BQG C12 N1  SING N N 19 
A1BQG C1  C12 SING N N 20 
A1BQG N3  H14 SING N N 21 
A1BQG N3  H15 SING N N 22 
A1BQG C4  H8  SING N N 23 
A1BQG C4  H7  SING N N 24 
A1BQG C6  H10 SING N N 25 
A1BQG C6  H9  SING N N 26 
A1BQG C8  H11 SING N N 27 
A1BQG C10 H13 SING N N 28 
A1BQG C3  H6  SING N N 29 
A1BQG C3  H5  SING N N 30 
A1BQG C2  H4  SING N N 31 
A1BQG C2  H3  SING N N 32 
A1BQG C12 H17 SING N N 33 
A1BQG C12 H16 SING N N 34 
A1BQG C1  H   SING N N 35 
A1BQG N   H1  SING N N 36 
A1BQG N   H2  SING N N 37 
A1BQG C9  H12 SING N N 38 
# 
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 
A1BQG SMILES           ACDLabs              14.52   "O=C(Cc1cccnc1N)N1CCCC(C1)C(N)=O"                                                                                                 
A1BQG InChI            InChI                1.06    "InChI=1S/C13H18N4O2/c14-12-9(3-1-5-16-12)7-11(18)17-6-2-4-10(8-17)13(15)19/h1,3,5,10H,2,4,6-8H2,(H2,14,16)(H2,15,19)/t10-/m0/s1" 
A1BQG InChIKey         InChI                1.06    UWGHAGSZEJRSBU-JTQLQIEISA-N                                                                                                       
A1BQG SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2N"                                                                                             
A1BQG SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccnc2N"                                                                                              
A1BQG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)N)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                        
A1BQG SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)N)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 
A1BQG "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-aminopyridin-3-yl)acetyl]piperidine-3-carboxamide"         
A1BQG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-azanylpyridin-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 
A1BQG "Create component" 2025-01-13 RCSB 
A1BQG "Initial release"  2025-02-26 RCSB 
# 
