data_A1BO7
# 
_chem_comp.id                                    A1BO7 
_chem_comp.name                                  "(3S)-N~1~-(6-methoxypyridin-2-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                     2025-01-10 
_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                     A1BO7 
_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        7HXL 
_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 
A1BO7 N1  N1  N 0 1 N N N N N N 8.909  15.955 21.613 1.496  -1.102 0.297  N1  A1BO7 1  
A1BO7 N3  N2  N 0 1 Y N N N N N 7.975  12.369 23.371 -2.808 0.709  0.019  N3  A1BO7 2  
A1BO7 C4  C1  C 0 1 Y N N N N N 6.431  13.483 24.831 -2.577 -1.625 0.268  C4  A1BO7 3  
A1BO7 C5  C2  C 0 1 Y N N N N N 7.433  13.484 23.863 -2.030 -0.350 0.187  C5  A1BO7 4  
A1BO7 C6  C3  C 0 1 N N N N N N 8.094  14.917 21.956 0.171  -1.235 0.091  C6  A1BO7 5  
A1BO7 C7  C4  C 0 1 N N N N N N 10.001 16.462 22.459 2.388  -2.265 0.203  C7  A1BO7 6  
A1BO7 C8  C5  C 0 1 N N N N N N 11.363 16.175 21.820 3.513  -1.945 -0.787 C8  A1BO7 7  
A1BO7 C10 C6  C 0 1 N N S N N N 10.251 16.043 19.557 3.205  0.503  -0.380 C10 A1BO7 8  
A1BO7 O2  O1  O 0 1 N N N N N N 9.977  17.565 17.718 5.082  1.773  0.278  O2  A1BO7 9  
A1BO7 C11 C7  C 0 1 N N N N N N 10.306 16.432 18.090 3.899  1.782  0.011  C11 A1BO7 10 
A1BO7 N2  N3  N 0 1 N N N N N N 10.711 15.482 17.253 3.206  2.937  0.063  N2  A1BO7 11 
A1BO7 C9  C8  C 0 1 N N N N N N 11.399 16.669 20.371 4.210  -0.651 -0.359 C9  A1BO7 12 
A1BO7 C12 C9  C 0 1 N N N N N N 8.931  16.441 20.227 2.076  0.210  0.614  C12 A1BO7 13 
A1BO7 O1  O2  O 0 1 N N N N N N 7.411  14.345 21.128 -0.285 -2.304 -0.268 O1  A1BO7 14 
A1BO7 N   N4  N 0 1 N N N N N N 8.005  14.627 23.284 -0.650 -0.183 0.284  N   A1BO7 15 
A1BO7 C3  C10 C 0 1 Y N N N N N 5.965  12.255 25.279 -3.950 -1.780 0.171  C3  A1BO7 16 
A1BO7 C2  C11 C 0 1 Y N N N N N 6.496  11.086 24.767 -4.733 -0.650 -0.004 C2  A1BO7 17 
A1BO7 C1  C12 C 0 1 Y N N N N N 7.515  11.207 23.821 -4.123 0.594  -0.077 C1  A1BO7 18 
A1BO7 O   O3  O 0 1 N N N N N N 7.993  10.058 23.309 -4.882 1.705  -0.249 O   A1BO7 19 
A1BO7 C   C13 C 0 1 N N N N N N 9.222  10.105 22.569 -4.195 2.957  -0.316 C   A1BO7 20 
A1BO7 H6  H1  H 0 1 N N N N N N 6.030  14.407 25.220 -1.938 -2.485 0.405  H6  A1BO7 21 
A1BO7 H8  H2  H 0 1 N N N N N N 9.884  17.548 22.586 2.814  -2.480 1.183  H8  A1BO7 22 
A1BO7 H9  H3  H 0 1 N N N N N N 9.953  15.971 23.442 1.826  -3.130 -0.151 H9  A1BO7 23 
A1BO7 H10 H4  H 0 1 N N N N N N 12.147 16.689 22.396 4.235  -2.761 -0.794 H10 A1BO7 24 
A1BO7 H11 H5  H 0 1 N N N N N N 11.548 15.091 21.836 3.095  -1.819 -1.785 H11 A1BO7 25 
A1BO7 H   H6  H 0 1 N N N N N N 10.348 14.949 19.624 2.790  0.606  -1.382 H   A1BO7 26 
A1BO7 H15 H7  H 0 1 N N N N N N 10.760 15.668 16.272 2.260  2.944  -0.151 H15 A1BO7 27 
A1BO7 H14 H8  H 0 1 N N N N N N 10.966 14.581 17.605 3.653  3.760  0.314  H14 A1BO7 28 
A1BO7 H12 H9  H 0 1 N N N N N N 11.295 17.764 20.360 4.607  -0.769 0.650  H12 A1BO7 29 
A1BO7 H13 H10 H 0 1 N N N N N N 12.360 16.387 19.917 5.027  -0.433 -1.047 H13 A1BO7 30 
A1BO7 H16 H11 H 0 1 N N N N N N 8.835  17.537 20.223 1.308  0.979  0.532  H16 A1BO7 31 
A1BO7 H17 H12 H 0 1 N N N N N N 8.091  15.998 19.671 2.477  0.197  1.628  H17 A1BO7 32 
A1BO7 H7  H13 H 0 1 N N N N N N 8.389  15.302 23.914 -0.280 0.689  0.489  H7  A1BO7 33 
A1BO7 H5  H14 H 0 1 N N N N N N 5.188  12.213 26.028 -4.400 -2.759 0.232  H5  A1BO7 34 
A1BO7 H4  H15 H 0 1 N N N N N N 6.137  10.119 25.086 -5.807 -0.737 -0.083 H4  A1BO7 35 
A1BO7 H1  H16 H 0 1 N N N N N N 9.478  9.094  22.219 -3.644 3.119  0.610  H1  A1BO7 36 
A1BO7 H3  H17 H 0 1 N N N N N N 9.104  10.774 21.704 -3.500 2.945  -1.156 H3  A1BO7 37 
A1BO7 H2  H18 H 0 1 N N N N N N 10.026 10.483 23.217 -4.918 3.761  -0.455 H2  A1BO7 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 
A1BO7 C   O   SING N N 1  
A1BO7 O   C1  SING N N 2  
A1BO7 C1  C2  DOUB Y N 3  
A1BO7 C2  C3  SING Y N 4  
A1BO7 C3  C4  DOUB Y N 5  
A1BO7 C4  C5  SING Y N 6  
A1BO7 C5  N   SING N N 7  
A1BO7 N   C6  SING N N 8  
A1BO7 O1  C6  DOUB N N 9  
A1BO7 C6  N1  SING N N 10 
A1BO7 N1  C7  SING N N 11 
A1BO7 C7  C8  SING N N 12 
A1BO7 C8  C9  SING N N 13 
A1BO7 C9  C10 SING N N 14 
A1BO7 C10 C11 SING N N 15 
A1BO7 N2  C11 SING N N 16 
A1BO7 C11 O2  DOUB N N 17 
A1BO7 C12 C10 SING N N 18 
A1BO7 N1  C12 SING N N 19 
A1BO7 N3  C5  DOUB Y N 20 
A1BO7 C1  N3  SING Y N 21 
A1BO7 C4  H6  SING N N 22 
A1BO7 C7  H8  SING N N 23 
A1BO7 C7  H9  SING N N 24 
A1BO7 C8  H10 SING N N 25 
A1BO7 C8  H11 SING N N 26 
A1BO7 C10 H   SING N N 27 
A1BO7 N2  H15 SING N N 28 
A1BO7 N2  H14 SING N N 29 
A1BO7 C9  H12 SING N N 30 
A1BO7 C9  H13 SING N N 31 
A1BO7 C12 H16 SING N N 32 
A1BO7 C12 H17 SING N N 33 
A1BO7 N   H7  SING N N 34 
A1BO7 C3  H5  SING N N 35 
A1BO7 C2  H4  SING N N 36 
A1BO7 C   H1  SING N N 37 
A1BO7 C   H3  SING N N 38 
A1BO7 C   H2  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 
A1BO7 SMILES           ACDLabs              14.52   "O=C(Nc1cccc(OC)n1)N1CCCC(C1)C(N)=O"                                                                                                     
A1BO7 InChI            InChI                1.06    "InChI=1S/C13H18N4O3/c1-20-11-6-2-5-10(15-11)16-13(19)17-7-3-4-9(8-17)12(14)18/h2,5-6,9H,3-4,7-8H2,1H3,(H2,14,18)(H,15,16,19)/t9-/m0/s1" 
A1BO7 InChIKey         InChI                1.06    YPPPQJNCBBACKM-VIFPVBQESA-N                                                                                                              
A1BO7 SMILES_CANONICAL CACTVS               3.385   "COc1cccc(NC(=O)N2CCC[C@@H](C2)C(N)=O)n1"                                                                                                
A1BO7 SMILES           CACTVS               3.385   "COc1cccc(NC(=O)N2CCC[CH](C2)C(N)=O)n1"                                                                                                  
A1BO7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(n1)NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                
A1BO7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(n1)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 
A1BO7 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(6-methoxypyridin-2-yl)piperidine-1,3-dicarboxamide"     
A1BO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(6-methoxypyridin-2-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 
A1BO7 "Create component" 2025-01-10 RCSB 
A1BO7 "Initial release"  2025-02-26 RCSB 
# 
