data_A1BQT
# 
_chem_comp.id                                    A1BQT 
_chem_comp.name                                  "(3S)-N~1~-(2-methoxypyridin-3-yl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        278.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQT 
_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        7HX3 
_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 
A1BQT N1  N1  N 0 1 N N N N N N 8.974  13.138 23.633 1.135  0.357  -0.007 N1  A1BQT 1  
A1BQT N3  N2  N 0 1 N N N N N N 11.083 14.564 17.422 -4.907 -1.948 0.121  N3  A1BQT 2  
A1BQT C4  C1  C 0 1 Y N N N N N 7.280  12.197 25.174 2.364  -1.709 -0.309 C4  A1BQT 3  
A1BQT C5  C2  C 0 1 Y N N N N N 8.251  12.045 24.179 2.350  -0.337 -0.095 C5  A1BQT 4  
A1BQT C6  C3  C 0 1 N N N N N N 8.845  13.523 22.328 -0.012 -0.317 0.206  C6  A1BQT 5  
A1BQT C7  C4  C 0 1 N N N N N N 10.742 15.117 22.727 -1.219 1.813  0.168  C7  A1BQT 6  
A1BQT C8  C5  C 0 1 N N N N N N 12.080 15.040 21.987 -2.292 2.154  -0.871 C8  A1BQT 7  
A1BQT C10 C6  C 0 1 N N S N N N 10.833 14.917 19.802 -3.477 0.007  -0.384 C10 A1BQT 8  
A1BQT O2  O1  O 0 1 N N N N N N 10.245 16.545 18.125 -5.760 0.098  0.206  O2  A1BQT 9  
A1BQT C11 C7  C 0 1 N N N N N N 10.714 15.424 18.375 -4.797 -0.610 0.002  C11 A1BQT 10 
A1BQT C9  C8  C 0 1 N N N N N N 11.961 15.626 20.579 -3.623 1.529  -0.446 C9  A1BQT 11 
A1BQT C12 C9  C 0 1 N N N N N N 9.510  15.083 20.555 -2.417 -0.359 0.660  C12 A1BQT 12 
A1BQT N2  N3  N 0 1 N N N N N N 9.635  14.560 21.922 -1.173 0.354  0.340  N2  A1BQT 13 
A1BQT O1  O2  O 0 1 N N N N N N 8.059  12.984 21.559 0.000  -1.531 0.278  O1  A1BQT 14 
A1BQT C1  C10 C 0 1 Y N N N N N 8.539  10.706 23.724 3.563  0.341  0.029  C1  A1BQT 15 
A1BQT O   O3  O 0 1 N N N N N N 9.526  10.586 22.816 3.567  1.682  0.238  O   A1BQT 16 
A1BQT C   C11 C 0 1 N N N N N N 9.917  9.251  22.433 4.842  2.316  0.357  C   A1BQT 17 
A1BQT C3  C12 C 0 1 Y N N N N N 6.642  11.065 25.664 3.591  -2.354 -0.384 C3  A1BQT 18 
A1BQT C2  C13 C 0 1 Y N N N N N 6.972  9.835  25.136 4.751  -1.618 -0.245 C2  A1BQT 19 
A1BQT N   N4  N 0 1 Y N N N N N 7.926  9.637  24.199 4.709  -0.313 -0.054 N   A1BQT 20 
A1BQT H7  H1  H 0 1 N N N N N N 9.601  13.645 24.225 1.121  1.323  -0.095 H7  A1BQT 21 
A1BQT H15 H2  H 0 1 N N N N N N 10.986 14.813 16.459 -4.136 -2.514 -0.043 H15 A1BQT 22 
A1BQT H14 H3  H 0 1 N N N N N N 11.456 13.671 17.672 -5.756 -2.345 0.369  H14 A1BQT 23 
A1BQT H6  H4  H 0 1 N N N N N N 7.031  13.177 25.554 1.442  -2.262 -0.410 H6  A1BQT 24 
A1BQT H8  H5  H 0 1 N N N N N N 10.521 16.170 22.955 -0.249 2.171  -0.178 H8  A1BQT 25 
A1BQT H9  H6  H 0 1 N N N N N N 10.821 14.548 23.665 -1.466 2.287  1.118  H9  A1BQT 26 
A1BQT H10 H7  H 0 1 N N N N N N 12.836 15.607 22.550 -2.403 3.236  -0.937 H10 A1BQT 27 
A1BQT H11 H8  H 0 1 N N N N N N 12.391 13.987 21.914 -1.997 1.757  -1.842 H11 A1BQT 28 
A1BQT H   H9  H 0 1 N N N N N N 11.071 13.844 19.766 -3.172 -0.370 -1.360 H   A1BQT 29 
A1BQT H12 H10 H 0 1 N N N N N N 11.734 16.700 20.650 -3.905 1.907  0.536  H12 A1BQT 30 
A1BQT H13 H11 H 0 1 N N N N N N 12.913 15.487 20.046 -4.394 1.790  -1.171 H13 A1BQT 31 
A1BQT H16 H12 H 0 1 N N N N N N 9.247  16.150 20.597 -2.763 -0.063 1.651  H16 A1BQT 32 
A1BQT H17 H13 H 0 1 N N N N N N 8.719  14.531 20.026 -2.240 -1.434 0.640  H17 A1BQT 33 
A1BQT H2  H14 H 0 1 N N N N N N 10.727 9.304  21.691 5.384  1.887  1.200  H2  A1BQT 34 
A1BQT H1  H15 H 0 1 N N N N N N 10.268 8.703  23.320 5.412  2.161  -0.558 H1  A1BQT 35 
A1BQT H3  H16 H 0 1 N N N N N N 9.054  8.727  21.997 4.702  3.385  0.521  H3  A1BQT 36 
A1BQT H5  H17 H 0 1 N N N N N N 5.900  11.147 26.445 3.637  -3.420 -0.548 H5  A1BQT 37 
A1BQT H4  H18 H 0 1 N N N N N N 6.432  8.971  25.495 5.707  -2.117 -0.303 H4  A1BQT 38 
# 
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 
A1BQT C   O   SING N N 1  
A1BQT O   C1  SING N N 2  
A1BQT C1  N   DOUB Y N 3  
A1BQT N   C2  SING Y N 4  
A1BQT C2  C3  DOUB Y N 5  
A1BQT C3  C4  SING Y N 6  
A1BQT C4  C5  DOUB Y N 7  
A1BQT C1  C5  SING Y N 8  
A1BQT C5  N1  SING N N 9  
A1BQT N1  C6  SING N N 10 
A1BQT O1  C6  DOUB N N 11 
A1BQT C6  N2  SING N N 12 
A1BQT N2  C7  SING N N 13 
A1BQT C7  C8  SING N N 14 
A1BQT C8  C9  SING N N 15 
A1BQT C9  C10 SING N N 16 
A1BQT C10 C11 SING N N 17 
A1BQT N3  C11 SING N N 18 
A1BQT C11 O2  DOUB N N 19 
A1BQT C12 C10 SING N N 20 
A1BQT N2  C12 SING N N 21 
A1BQT N1  H7  SING N N 22 
A1BQT N3  H15 SING N N 23 
A1BQT N3  H14 SING N N 24 
A1BQT C4  H6  SING N N 25 
A1BQT C7  H8  SING N N 26 
A1BQT C7  H9  SING N N 27 
A1BQT C8  H10 SING N N 28 
A1BQT C8  H11 SING N N 29 
A1BQT C10 H   SING N N 30 
A1BQT C9  H12 SING N N 31 
A1BQT C9  H13 SING N N 32 
A1BQT C12 H16 SING N N 33 
A1BQT C12 H17 SING N N 34 
A1BQT C   H2  SING N N 35 
A1BQT C   H1  SING N N 36 
A1BQT C   H3  SING N N 37 
A1BQT C3  H5  SING N N 38 
A1BQT C2  H4  SING N N 39 
# 
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 
A1BQT SMILES           ACDLabs              14.52   "O=C(Nc1cccnc1OC)N1CCCC(C1)C(N)=O"                                                                                                    
A1BQT InChI            InChI                1.06    "InChI=1S/C13H18N4O3/c1-20-12-10(5-2-6-15-12)16-13(19)17-7-3-4-9(8-17)11(14)18/h2,5-6,9H,3-4,7-8H2,1H3,(H2,14,18)(H,16,19)/t9-/m0/s1" 
A1BQT InChIKey         InChI                1.06    RJRRIOPTPBEHKH-VIFPVBQESA-N                                                                                                           
A1BQT SMILES_CANONICAL CACTVS               3.385   "COc1ncccc1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                               
A1BQT SMILES           CACTVS               3.385   "COc1ncccc1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                 
A1BQT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccn1)NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                             
A1BQT SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccn1)NC(=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 
A1BQT "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(2-methoxypyridin-3-yl)piperidine-1,3-dicarboxamide"     
A1BQT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-methoxypyridin-3-yl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BQT "Create component" 2025-01-13 RCSB 
A1BQT "Initial release"  2025-02-26 RCSB 
# 
