data_A1B46
# 
_chem_comp.id                                    A1B46 
_chem_comp.name                                  "(3S)-1-[(6-ethenylpyridin-2-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 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                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        273.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B46 
_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        7I6Q 
_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 
A1B46 N1  N1  N 0 1 N N N N N N 23.901 13.782 15.103 4.214  2.235  -1.190 N1  A1B46 1  
A1B46 C4  C1  C 0 1 Y N N N N N 25.888 8.670  9.012  -4.352 -1.322 -1.399 C4  A1B46 2  
A1B46 C5  C2  C 0 1 Y N N N N N 25.345 9.912  9.272  -3.104 -1.727 -0.945 C5  A1B46 3  
A1B46 C6  C3  C 0 1 Y N N N N N 25.899 11.020 8.641  -2.425 -0.939 -0.033 C6  A1B46 4  
A1B46 C7  C4  C 0 1 N N N N N N 25.353 12.406 8.857  -1.070 -1.375 0.461  C7  A1B46 5  
A1B46 C8  C5  C 0 1 N N N N N N 25.826 12.981 10.173 -0.069 -0.276 0.217  C8  A1B46 6  
A1B46 C10 C6  C 0 1 N N N N N N 22.784 14.614 10.578 2.847  -2.253 0.430  C10 A1B46 7  
A1B46 C13 C7  C 0 1 N N N N N N 24.227 14.703 14.201 4.470  1.072  -0.560 C13 A1B46 8  
A1B46 O1  O1  O 0 1 N N N N N N 24.676 15.815 14.501 5.572  0.863  -0.098 O1  A1B46 9  
A1B46 C12 C8  C 0 1 N N S N N N 24.064 14.286 12.750 3.388  0.032  -0.428 C12 A1B46 10 
A1B46 C11 C9  C 0 1 N N N N N N 22.902 15.025 12.058 3.936  -1.183 0.324  C11 A1B46 11 
A1B46 C9  C10 C 0 1 N N N N N N 24.124 14.780 9.868  1.659  -1.692 1.217  C9  A1B46 12 
A1B46 C14 C11 C 0 1 N N N N N N 25.365 14.543 11.985 2.206  0.619  0.350  C14 A1B46 13 
A1B46 N   N2  N 0 1 N N N N N N 25.184 14.078 10.610 1.218  -0.443 0.581  N   A1B46 14 
A1B46 O   O2  O 0 1 N N N N N N 26.710 12.435 10.823 -0.421 0.760  -0.307 O   A1B46 15 
A1B46 C3  C12 C 0 1 Y N N N N N 26.960 8.572  8.146  -4.874 -0.132 -0.924 C3  A1B46 16 
A1B46 N2  N3  N 0 1 Y N N N N N 26.936 10.938 7.798  -2.947 0.187  0.408  N2  A1B46 17 
A1B46 C2  C13 C 0 1 Y N N N N N 27.458 9.722  7.549  -4.133 0.615  -0.009 C2  A1B46 18 
A1B46 C1  C14 C 0 1 N N N N N N 28.578 9.661  6.605  -4.676 1.888  0.509  C1  A1B46 19 
A1B46 C   C15 C 0 1 N N N N N N 28.995 10.696 5.894  -3.975 2.603  1.379  C   A1B46 20 
A1B46 H15 H1  H 0 1 N N N N N N 24.015 13.974 16.078 4.910  2.905  -1.275 H15 A1B46 21 
A1B46 H16 H2  H 0 1 N N N N N N 23.541 12.897 14.807 3.333  2.401  -1.563 H16 A1B46 22 
A1B46 H5  H3  H 0 1 N N N N N N 25.480 7.786  9.480  -4.900 -1.920 -2.112 H5  A1B46 23 
A1B46 H6  H4  H 0 1 N N N N N N 24.510 10.020 9.949  -2.668 -2.648 -1.301 H6  A1B46 24 
A1B46 H7  H5  H 0 1 N N N N N N 25.693 13.057 8.038  -1.124 -1.587 1.529  H7  A1B46 25 
A1B46 H8  H6  H 0 1 N N N N N N 24.254 12.362 8.859  -0.761 -2.274 -0.072 H8  A1B46 26 
A1B46 H11 H7  H 0 1 N N N N N N 22.032 15.248 10.085 2.519  -2.538 -0.570 H11 A1B46 27 
A1B46 H12 H8  H 0 1 N N N N N N 22.471 13.561 10.519 3.246  -3.128 0.945  H12 A1B46 28 
A1B46 H   H9  H 0 1 N N N N N N 23.852 13.207 12.719 3.055  -0.275 -1.420 H   A1B46 29 
A1B46 H13 H10 H 0 1 N N N N N N 23.080 16.109 12.116 4.246  -0.881 1.325  H13 A1B46 30 
A1B46 H14 H11 H 0 1 N N N N N N 21.962 14.780 12.575 4.793  -1.588 -0.214 H14 A1B46 31 
A1B46 H9  H12 H 0 1 N N N N N N 24.372 15.850 9.806  0.843  -2.414 1.211  H9  A1B46 32 
A1B46 H10 H13 H 0 1 N N N N N N 24.052 14.361 8.854  1.963  -1.494 2.245  H10 A1B46 33 
A1B46 H17 H14 H 0 1 N N N N N N 25.593 15.619 11.988 2.555  1.008  1.306  H17 A1B46 34 
A1B46 H18 H15 H 0 1 N N N N N N 26.191 13.992 12.459 1.752  1.424  -0.228 H18 A1B46 35 
A1B46 H4  H16 H 0 1 N N N N N N 27.406 7.611  7.936  -5.842 0.213  -1.256 H4  A1B46 36 
A1B46 H3  H17 H 0 1 N N N N N N 29.091 8.719  6.483  -5.643 2.237  0.179  H3  A1B46 37 
A1B46 H1  H18 H 0 1 N N N N N N 29.827 10.584 5.215  -4.372 3.534  1.757  H1  A1B46 38 
A1B46 H2  H19 H 0 1 N N N N N N 28.503 11.652 5.993  -3.008 2.255  1.709  H2  A1B46 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 
A1B46 C   C1  DOUB N N 1  
A1B46 C1  C2  SING N N 2  
A1B46 C2  C3  DOUB Y N 3  
A1B46 C3  C4  SING Y N 4  
A1B46 C4  C5  DOUB Y N 5  
A1B46 C5  C6  SING Y N 6  
A1B46 C6  C7  SING N N 7  
A1B46 C7  C8  SING N N 8  
A1B46 O   C8  DOUB N N 9  
A1B46 C8  N   SING N N 10 
A1B46 N   C9  SING N N 11 
A1B46 C9  C10 SING N N 12 
A1B46 C10 C11 SING N N 13 
A1B46 C11 C12 SING N N 14 
A1B46 C12 C13 SING N N 15 
A1B46 N1  C13 SING N N 16 
A1B46 C13 O1  DOUB N N 17 
A1B46 C14 C12 SING N N 18 
A1B46 N   C14 SING N N 19 
A1B46 N2  C6  DOUB Y N 20 
A1B46 C2  N2  SING Y N 21 
A1B46 N1  H15 SING N N 22 
A1B46 N1  H16 SING N N 23 
A1B46 C4  H5  SING N N 24 
A1B46 C5  H6  SING N N 25 
A1B46 C7  H7  SING N N 26 
A1B46 C7  H8  SING N N 27 
A1B46 C10 H11 SING N N 28 
A1B46 C10 H12 SING N N 29 
A1B46 C12 H   SING N N 30 
A1B46 C11 H13 SING N N 31 
A1B46 C11 H14 SING N N 32 
A1B46 C9  H9  SING N N 33 
A1B46 C9  H10 SING N N 34 
A1B46 C14 H17 SING N N 35 
A1B46 C14 H18 SING N N 36 
A1B46 C3  H4  SING N N 37 
A1B46 C1  H3  SING N N 38 
A1B46 C   H1  SING N N 39 
A1B46 C   H2  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 
A1B46 SMILES           ACDLabs              14.52   "O=C(Cc1cccc(C=C)n1)N1CCCC(C1)C(N)=O"                                                                                           
A1B46 InChI            InChI                1.06    "InChI=1S/C15H19N3O2/c1-2-12-6-3-7-13(17-12)9-14(19)18-8-4-5-11(10-18)15(16)20/h2-3,6-7,11H,1,4-5,8-10H2,(H2,16,20)/t11-/m0/s1" 
A1B46 InChIKey         InChI                1.06    BMEGHVOHSIRYBH-NSHDSACASA-N                                                                                                     
A1B46 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc(C=C)n2"                                                                                       
A1B46 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc(C=C)n2"                                                                                        
A1B46 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C=Cc1cccc(n1)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                      
A1B46 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C=Cc1cccc(n1)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 
A1B46 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(6-ethenylpyridin-2-yl)acetyl]piperidine-3-carboxamide"        
A1B46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(6-ethenylpyridin-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 
A1B46 "Create component" 2025-03-24 RCSB 
A1B46 "Initial release"  2025-04-02 RCSB 
# 
