data_A1B47
# 
_chem_comp.id                                    A1B47 
_chem_comp.name                                  "(3S)-1-[(2-ethenylpyridin-3-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                     A1B47 
_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        7I6R 
_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 
A1B47 N1  N1  N 0 1 N N N N N N 10.552 13.509 22.546 1.081  -0.873 0.166  N1  A1B47 1  
A1B47 C4  C1  C 0 1 Y N N N N N 7.474  10.063 26.370 -4.585 -0.708 1.475  C4  A1B47 2  
A1B47 C5  C2  C 0 1 Y N N N N N 8.214  11.163 25.974 -3.368 -1.267 1.108  C5  A1B47 3  
A1B47 C6  C3  C 0 1 Y N N N N N 9.237  11.020 25.041 -2.641 -0.661 0.099  C6  A1B47 4  
A1B47 C7  C4  C 0 1 N N N N N N 9.997  12.246 24.576 -1.315 -1.232 -0.335 C7  A1B47 5  
A1B47 C8  C5  C 0 1 N N N N N N 9.769  12.556 23.105 -0.201 -0.527 0.396  C8  A1B47 6  
A1B47 C10 C6  C 0 1 N N N N N N 12.918 14.176 22.460 2.412  -1.387 -1.813 C10 A1B47 7  
A1B47 C13 C7  C 0 1 N N N N N N 11.351 14.507 18.928 4.369  0.924  0.532  C13 A1B47 8  
A1B47 O1  O1  O 0 1 N N N N N N 10.872 15.635 18.764 5.474  0.467  0.330  O1  A1B47 9  
A1B47 N2  N2  N 0 1 N N N N N N 11.726 13.743 17.917 4.212  1.956  1.385  N2  A1B47 10 
A1B47 C12 C8  C 0 1 N N S N N N 11.569 13.942 20.321 3.172  0.338  -0.171 C12 A1B47 11 
A1B47 C11 C9  C 0 1 N N N N N N 12.696 14.704 21.038 3.622  -0.813 -1.074 C11 A1B47 12 
A1B47 C9  C10 C 0 1 N N N N N N 11.626 14.224 23.254 1.409  -1.936 -0.794 C9  A1B47 13 
A1B47 C14 C11 C 0 1 N N N N N N 10.296 13.980 21.179 2.178  -0.191 0.867  C14 A1B47 14 
A1B47 O   O2  O 0 1 N N N N N N 8.894  11.985 22.469 -0.459 0.352  1.191  O   A1B47 15 
A1B47 C2  C12 C 0 1 Y N N N N N 9.492  9.729  24.558 -3.151 0.485  -0.511 C2  A1B47 16 
A1B47 C1  C13 C 0 1 N N N N N N 10.653 9.377  23.767 -2.384 1.147  -1.586 C1  A1B47 17 
A1B47 C   C14 C 0 1 N N N N N N 10.581 9.299  22.497 -2.862 2.240  -2.166 C   A1B47 18 
A1B47 C3  C15 C 0 1 Y N N N N N 7.763  8.842  25.805 -5.035 0.426  0.824  C3  A1B47 19 
A1B47 N   N3  N 0 1 Y N N N N N 8.743  8.654  24.906 -4.320 0.988  -0.130 N   A1B47 20 
A1B47 H5  H1  H 0 1 N N N N N N 6.689  10.160 27.105 -5.177 -1.157 2.259  H5  A1B47 21 
A1B47 H6  H2  H 0 1 N N N N N N 7.997  12.136 26.390 -2.999 -2.155 1.599  H6  A1B47 22 
A1B47 H7  H3  H 0 1 N N N N N N 9.669  13.110 25.172 -1.284 -2.297 -0.104 H7  A1B47 23 
A1B47 H8  H4  H 0 1 N N N N N N 11.072 12.076 24.737 -1.192 -1.089 -1.408 H8  A1B47 24 
A1B47 H11 H5  H 0 1 N N N N N N 13.675 14.797 22.962 1.939  -0.601 -2.402 H11 A1B47 25 
A1B47 H12 H6  H 0 1 N N N N N N 13.272 13.136 22.408 2.737  -2.191 -2.474 H12 A1B47 26 
A1B47 H16 H7  H 0 1 N N N N N N 11.626 14.072 16.978 4.982  2.333  1.837  H16 A1B47 27 
A1B47 H15 H8  H 0 1 N N N N N N 12.109 12.836 18.091 3.328  2.321  1.546  H15 A1B47 28 
A1B47 H   H9  H 0 1 N N N N N N 11.880 12.892 20.221 2.692  1.108  -0.776 H   A1B47 29 
A1B47 H13 H10 H 0 1 N N N N N N 12.429 15.770 21.091 4.080  -1.593 -0.466 H13 A1B47 30 
A1B47 H14 H11 H 0 1 N N N N N N 13.627 14.587 20.464 4.348  -0.444 -1.798 H14 A1B47 31 
A1B47 H10 H12 H 0 1 N N N N N N 11.328 15.273 23.396 1.849  -2.782 -0.266 H10 A1B47 32 
A1B47 H9  H13 H 0 1 N N N N N N 11.788 13.753 24.235 0.502  -2.256 -1.308 H9  A1B47 33 
A1B47 H17 H14 H 0 1 N N N N N N 9.925  15.015 21.221 1.779  0.640  1.448  H17 A1B47 34 
A1B47 H18 H15 H 0 1 N N N N N N 9.534  13.336 20.716 2.681  -0.895 1.530  H18 A1B47 35 
A1B47 H3  H16 H 0 1 N N N N N N 11.593 9.178  24.260 -1.433 0.742  -1.899 H3  A1B47 36 
A1B47 H1  H17 H 0 1 N N N N N N 11.456 9.035  21.922 -2.301 2.724  -2.951 H1  A1B47 37 
A1B47 H2  H18 H 0 1 N N N N N N 9.645  9.497  21.996 -3.813 2.645  -1.852 H2  A1B47 38 
A1B47 H4  H19 H 0 1 N N N N N N 7.170  7.989  26.100 -5.981 0.863  1.108  H4  A1B47 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 
A1B47 C   C1  DOUB N N 1  
A1B47 C1  C2  SING N N 2  
A1B47 C2  N   DOUB Y N 3  
A1B47 N   C3  SING Y N 4  
A1B47 C3  C4  DOUB Y N 5  
A1B47 C4  C5  SING Y N 6  
A1B47 C5  C6  DOUB Y N 7  
A1B47 C2  C6  SING Y N 8  
A1B47 C6  C7  SING N N 9  
A1B47 C7  C8  SING N N 10 
A1B47 O   C8  DOUB N N 11 
A1B47 C8  N1  SING N N 12 
A1B47 N1  C9  SING N N 13 
A1B47 C9  C10 SING N N 14 
A1B47 C10 C11 SING N N 15 
A1B47 C11 C12 SING N N 16 
A1B47 C12 C13 SING N N 17 
A1B47 N2  C13 SING N N 18 
A1B47 C13 O1  DOUB N N 19 
A1B47 C14 C12 SING N N 20 
A1B47 N1  C14 SING N N 21 
A1B47 C4  H5  SING N N 22 
A1B47 C5  H6  SING N N 23 
A1B47 C7  H7  SING N N 24 
A1B47 C7  H8  SING N N 25 
A1B47 C10 H11 SING N N 26 
A1B47 C10 H12 SING N N 27 
A1B47 N2  H16 SING N N 28 
A1B47 N2  H15 SING N N 29 
A1B47 C12 H   SING N N 30 
A1B47 C11 H13 SING N N 31 
A1B47 C11 H14 SING N N 32 
A1B47 C9  H10 SING N N 33 
A1B47 C9  H9  SING N N 34 
A1B47 C14 H17 SING N N 35 
A1B47 C14 H18 SING N N 36 
A1B47 C1  H3  SING N N 37 
A1B47 C   H1  SING N N 38 
A1B47 C   H2  SING N N 39 
A1B47 C3  H4  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 
A1B47 SMILES           ACDLabs              14.52   "O=C(Cc1cccnc1C=C)N1CCCC(C1)C(N)=O"                                                                                             
A1B47 InChI            InChI                1.06    "InChI=1S/C15H19N3O2/c1-2-13-11(5-3-7-17-13)9-14(19)18-8-4-6-12(10-18)15(16)20/h2-3,5,7,12H,1,4,6,8-10H2,(H2,16,20)/t12-/m0/s1" 
A1B47 InChIKey         InChI                1.06    LWVTYFMYDOBVLG-LBPRGKRZSA-N                                                                                                     
A1B47 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2C=C"                                                                                         
A1B47 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccnc2C=C"                                                                                          
A1B47 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C=Cc1c(cccn1)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                      
A1B47 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C=Cc1c(cccn1)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 
A1B47 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-ethenylpyridin-3-yl)acetyl]piperidine-3-carboxamide"        
A1B47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-ethenylpyridin-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 
A1B47 "Create component" 2025-03-24 RCSB 
A1B47 "Initial release"  2025-04-02 RCSB 
# 
