data_A1BSN
# 
_chem_comp.id                                    A1BSN 
_chem_comp.name                                  "(3S)-1-[(2-methylpyridin-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        261.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSN 
_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        7HUQ 
_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 
A1BSN N1  N1  N 0 1 N N N N N N 11.748 14.172 17.946 4.180  2.443  0.276  N1  A1BSN 1  
A1BSN C4  C1  C 0 1 N N N N N N 9.598  12.855 24.311 -1.273 -1.287 0.064  C4  A1BSN 2  
A1BSN C5  C2  C 0 1 N N N N N N 9.410  13.311 22.875 -0.186 -0.306 0.419  C5  A1BSN 3  
A1BSN C6  C3  C 0 1 N N N N N N 11.269 14.970 23.215 1.468  -2.066 0.015  C6  A1BSN 4  
A1BSN C7  C4  C 0 1 N N N N N N 12.639 14.792 22.559 2.494  -2.012 -1.121 C7  A1BSN 5  
A1BSN C8  C5  C 0 1 N N N N N N 12.598 15.227 21.091 3.679  -1.144 -0.692 C8  A1BSN 6  
A1BSN C10 C6  C 0 1 N N N N N N 11.368 15.021 18.887 4.368  1.142  -0.020 C10 A1BSN 7  
A1BSN C13 C7  C 0 1 Y N N N N N 8.287  9.446  25.313 -4.553 0.001  1.428  C13 A1BSN 8  
A1BSN O1  O1  O 0 1 N N N N N N 10.949 16.155 18.634 5.482  0.664  0.029  O1  A1BSN 9  
A1BSN C9  C8  C 0 1 N N S N N N 11.466 14.521 20.320 3.195  0.280  -0.411 C9  A1BSN 10 
A1BSN C11 C9  C 0 1 N N N N N N 10.142 14.776 21.046 2.177  0.252  0.734  C11 A1BSN 11 
A1BSN N   N2  N 0 1 N N N N N N 10.224 14.294 22.429 1.105  -0.692 0.390  N   A1BSN 12 
A1BSN O   O2  O 0 1 N N N N N N 8.561  12.790 22.157 -0.472 0.831  0.730  O   A1BSN 13 
A1BSN C3  C10 C 0 1 Y N N N N N 9.405  11.358 24.435 -2.615 -0.610 0.174  C3  A1BSN 14 
A1BSN C2  C11 C 0 1 Y N N N N N 10.116 10.484 23.622 -3.174 0.041  -0.916 C2  A1BSN 15 
A1BSN C12 C12 C 0 1 Y N N N N N 8.479  10.814 25.304 -3.326 -0.631 1.365  C12 A1BSN 16 
A1BSN N2  N3  N 0 1 Y N N N N N 8.979  8.598  24.536 -5.051 0.614  0.372  N2  A1BSN 17 
A1BSN C1  C13 C 0 1 Y N N N N N 9.887  9.118  23.690 -4.406 0.650  -0.778 C1  A1BSN 18 
A1BSN C   C14 C 0 1 N N N N N N 10.627 8.161  22.809 -5.022 1.360  -1.956 C   A1BSN 19 
A1BSN H14 H1  H 0 1 N N N N N N 11.702 14.439 16.983 4.935  2.998  0.527  H14 A1BSN 20 
A1BSN H13 H2  H 0 1 N N N N N N 12.081 13.263 18.197 3.289  2.826  0.233  H13 A1BSN 21 
A1BSN H6  H3  H 0 1 N N N N N N 8.863  13.367 24.950 -1.127 -1.638 -0.957 H6  A1BSN 22 
A1BSN H5  H4  H 0 1 N N N N N N 10.615 13.115 24.641 -1.237 -2.134 0.749  H5  A1BSN 23 
A1BSN H8  H5  H 0 1 N N N N N N 11.036 16.043 23.278 0.578  -2.599 -0.320 H8  A1BSN 24 
A1BSN H7  H6  H 0 1 N N N N N N 11.295 14.540 24.227 1.900  -2.579 0.874  H7  A1BSN 25 
A1BSN H9  H7  H 0 1 N N N N N N 13.379 15.404 23.096 2.843  -3.020 -1.344 H9  A1BSN 26 
A1BSN H10 H8  H 0 1 N N N N N N 12.930 13.733 22.614 2.031  -1.582 -2.009 H10 A1BSN 27 
A1BSN H11 H9  H 0 1 N N N N N N 12.437 16.314 21.045 4.126  -1.561 0.211  H11 A1BSN 28 
A1BSN H12 H10 H 0 1 N N N N N N 13.560 14.979 20.619 4.422  -1.124 -1.489 H12 A1BSN 29 
A1BSN H18 H11 H 0 1 N N N N N N 7.542  9.038  25.980 -5.113 -0.012 2.351  H18 A1BSN 30 
A1BSN H   H12 H 0 1 N N N N N N 11.665 13.439 20.310 2.726  0.689  -1.306 H   A1BSN 31 
A1BSN H15 H13 H 0 1 N N N N N N 9.931  15.856 21.049 2.668  -0.070 1.652  H15 A1BSN 32 
A1BSN H16 H14 H 0 1 N N N N N N 9.332  14.245 20.523 1.758  1.249  0.874  H16 A1BSN 33 
A1BSN H4  H15 H 0 1 N N N N N N 10.852 10.871 22.933 -2.652 0.071  -1.861 H4  A1BSN 34 
A1BSN H17 H16 H 0 1 N N N N N N 7.912  11.450 25.968 -2.925 -1.135 2.232  H17 A1BSN 35 
A1BSN H2  H17 H 0 1 N N N N N N 10.285 7.135  23.012 -5.634 0.659  -2.523 H2  A1BSN 36 
A1BSN H1  H18 H 0 1 N N N N N N 10.434 8.409  21.755 -5.645 2.181  -1.600 H1  A1BSN 37 
A1BSN H3  H19 H 0 1 N N N N N N 11.706 8.235  23.012 -4.233 1.754  -2.596 H3  A1BSN 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 
A1BSN C   C1  SING N N 1  
A1BSN C1  C2  DOUB Y N 2  
A1BSN C2  C3  SING Y N 3  
A1BSN C3  C4  SING N N 4  
A1BSN C4  C5  SING N N 5  
A1BSN O   C5  DOUB N N 6  
A1BSN C5  N   SING N N 7  
A1BSN N   C6  SING N N 8  
A1BSN C6  C7  SING N N 9  
A1BSN C7  C8  SING N N 10 
A1BSN C8  C9  SING N N 11 
A1BSN C9  C10 SING N N 12 
A1BSN N1  C10 SING N N 13 
A1BSN C10 O1  DOUB N N 14 
A1BSN C11 C9  SING N N 15 
A1BSN N   C11 SING N N 16 
A1BSN C12 C3  DOUB Y N 17 
A1BSN C13 C12 SING Y N 18 
A1BSN N2  C13 DOUB Y N 19 
A1BSN C1  N2  SING Y N 20 
A1BSN N1  H14 SING N N 21 
A1BSN N1  H13 SING N N 22 
A1BSN C4  H6  SING N N 23 
A1BSN C4  H5  SING N N 24 
A1BSN C6  H8  SING N N 25 
A1BSN C6  H7  SING N N 26 
A1BSN C7  H9  SING N N 27 
A1BSN C7  H10 SING N N 28 
A1BSN C8  H11 SING N N 29 
A1BSN C8  H12 SING N N 30 
A1BSN C13 H18 SING N N 31 
A1BSN C9  H   SING N N 32 
A1BSN C11 H15 SING N N 33 
A1BSN C11 H16 SING N N 34 
A1BSN C2  H4  SING N N 35 
A1BSN C12 H17 SING N N 36 
A1BSN C   H2  SING N N 37 
A1BSN C   H1  SING N N 38 
A1BSN C   H3  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 
A1BSN SMILES           ACDLabs              14.52   "O=C(Cc1ccnc(C)c1)N1CCCC(C1)C(N)=O"                                                                                           
A1BSN InChI            InChI                1.06    "InChI=1S/C14H19N3O2/c1-10-7-11(4-5-16-10)8-13(18)17-6-2-3-12(9-17)14(15)19/h4-5,7,12H,2-3,6,8-9H2,1H3,(H2,15,19)/t12-/m0/s1" 
A1BSN InChIKey         InChI                1.06    MJQJNTRPVVBPCI-LBPRGKRZSA-N                                                                                                   
A1BSN SMILES_CANONICAL CACTVS               3.385   "Cc1cc(CC(=O)N2CCC[C@@H](C2)C(N)=O)ccn1"                                                                                      
A1BSN SMILES           CACTVS               3.385   "Cc1cc(CC(=O)N2CCC[CH](C2)C(N)=O)ccn1"                                                                                        
A1BSN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(ccn1)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                      
A1BSN SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(ccn1)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 
A1BSN "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methylpyridin-4-yl)acetyl]piperidine-3-carboxamide"        
A1BSN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methylpyridin-4-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 
A1BSN "Create component" 2025-01-15 RCSB 
A1BSN "Initial release"  2025-02-26 RCSB 
# 
