data_A1B19
# 
_chem_comp.id                                    A1B19 
_chem_comp.name                                  "(3S)-1-[(2S)-2-(thiophen-2-yl)propanoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_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                        266.359 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B19 
_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        7I3X 
_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 
A1B19 N1  N1  N 0 1 N N N N N N 11.155 13.630 17.820 4.869  -1.516 0.914  N1  A1B19 1  
A1B19 C4  C1  C 0 1 N N N N N N 12.066 14.047 22.369 2.528  2.231  0.902  C4  A1B19 2  
A1B19 C5  C2  C 0 1 N N N N N N 12.004 14.651 20.961 3.536  1.144  0.522  C5  A1B19 3  
A1B19 C6  C3  C 0 1 N N S N N N 10.822 14.082 20.168 2.823  -0.208 0.441  C6  A1B19 4  
A1B19 C7  C4  C 0 1 N N N N N N 10.845 14.548 18.721 3.822  -1.283 0.098  C7  A1B19 5  
A1B19 C8  C5  C 0 1 N N N N N N 9.552  14.376 20.977 1.743  -0.148 -0.644 C8  A1B19 6  
A1B19 C10 C6  C 0 1 Y N N N N N 8.821  9.820  24.769 -2.842 -1.502 0.966  C10 A1B19 7  
A1B19 O1  O1  O 0 1 N N N N N N 10.603 15.719 18.423 3.683  -1.939 -0.913 O1  A1B19 8  
A1B19 C3  C7  C 0 1 N N N N N N 10.739 14.220 23.093 1.445  2.319  -0.177 C3  A1B19 9  
A1B19 N   N2  N 0 1 N N N N N N 9.612  13.714 22.287 0.854  0.987  -0.364 N   A1B19 10 
A1B19 C2  C8  C 0 1 N N N N N N 8.658  12.791 22.612 -0.480 0.810  -0.279 C2  A1B19 11 
A1B19 O   O2  O 0 1 N N N N N N 7.873  12.373 21.776 -1.197 1.739  0.027  O   A1B19 12 
A1B19 C1  C9  C 0 1 N N S N N N 8.558  12.249 24.028 -1.080 -0.543 -0.565 C1  A1B19 13 
A1B19 C   C10 C 0 1 N N N N N N 8.939  13.269 25.112 -1.177 -0.748 -2.078 C   A1B19 14 
A1B19 C9  C11 C 0 1 Y N N N N N 9.268  10.913 24.091 -2.457 -0.620 0.042  C9  A1B19 15 
A1B19 S   S1  S 0 1 Y N N N N N 10.644 10.514 23.162 -3.802 0.440  -0.358 S   A1B19 16 
A1B19 C12 C12 C 0 1 Y N N N N N 10.600 8.907  23.654 -4.843 -0.400 0.785  C12 A1B19 17 
A1B19 C11 C13 C 0 1 Y N N N N N 9.590  8.666  24.505 -4.158 -1.381 1.375  C11 A1B19 18 
A1B19 H12 H1  H 0 1 N N N N N N 11.200 13.875 16.852 4.979  -0.991 1.722  H12 A1B19 19 
A1B19 H11 H2  H 0 1 N N N N N N 11.344 12.691 18.107 5.509  -2.211 0.696  H11 A1B19 20 
A1B19 H7  H3  H 0 1 N N N N N N 12.858 14.551 22.943 2.069  1.983  1.859  H7  A1B19 21 
A1B19 H8  H4  H 0 1 N N N N N N 12.296 12.974 22.291 3.041  3.190  0.983  H8  A1B19 22 
A1B19 H9  H5  H 0 1 N N N N N N 11.890 15.742 21.043 3.977  1.380  -0.446 H9  A1B19 23 
A1B19 H10 H6  H 0 1 N N N N N N 12.938 14.419 20.429 4.321  1.096  1.276  H10 A1B19 24 
A1B19 H1  H7  H 0 1 N N N N N N 10.945 12.989 20.155 2.361  -0.434 1.402  H1  A1B19 25 
A1B19 H13 H8  H 0 1 N N N N N N 9.460  15.462 21.124 2.212  -0.013 -1.619 H13 A1B19 26 
A1B19 H14 H9  H 0 1 N N N N N N 8.676  14.005 20.424 1.169  -1.074 -0.640 H14 A1B19 27 
A1B19 H15 H10 H 0 1 N N N N N N 7.971  9.834  25.436 -2.178 -2.257 1.360  H15 A1B19 28 
A1B19 H5  H11 H 0 1 N N N N N N 10.580 15.289 23.297 0.673  3.022  0.136  H5  A1B19 29 
A1B19 H6  H12 H 0 1 N N N N N N 10.776 13.667 24.043 1.889  2.658  -1.113 H6  A1B19 30 
A1B19 H   H13 H 0 1 N N N N N N 7.492  12.030 24.190 -0.448 -1.319 -0.133 H   A1B19 31 
A1B19 H3  H14 H 0 1 N N N N N N 8.842  12.804 26.104 -1.666 -1.700 -2.285 H3  A1B19 32 
A1B19 H4  H15 H 0 1 N N N N N N 9.979  13.594 24.960 -1.760 0.062  -2.518 H4  A1B19 33 
A1B19 H2  H16 H 0 1 N N N N N N 8.269  14.139 25.048 -0.176 -0.751 -2.510 H2  A1B19 34 
A1B19 H17 H17 H 0 1 N N N N N N 11.302 8.156  23.324 -5.877 -0.159 0.978  H17 A1B19 35 
A1B19 H16 H18 H 0 1 N N N N N N 9.388  7.698  24.939 -4.599 -2.034 2.114  H16 A1B19 36 
# 
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 
A1B19 C   C1  SING N N 1  
A1B19 C1  C2  SING N N 2  
A1B19 O   C2  DOUB N N 3  
A1B19 C2  N   SING N N 4  
A1B19 N   C3  SING N N 5  
A1B19 C3  C4  SING N N 6  
A1B19 C4  C5  SING N N 7  
A1B19 C5  C6  SING N N 8  
A1B19 C6  C7  SING N N 9  
A1B19 N1  C7  SING N N 10 
A1B19 C7  O1  DOUB N N 11 
A1B19 C8  C6  SING N N 12 
A1B19 N   C8  SING N N 13 
A1B19 C9  C1  SING N N 14 
A1B19 C9  C10 DOUB Y N 15 
A1B19 C10 C11 SING Y N 16 
A1B19 C11 C12 DOUB Y N 17 
A1B19 C12 S   SING Y N 18 
A1B19 S   C9  SING Y N 19 
A1B19 N1  H12 SING N N 20 
A1B19 N1  H11 SING N N 21 
A1B19 C4  H7  SING N N 22 
A1B19 C4  H8  SING N N 23 
A1B19 C5  H9  SING N N 24 
A1B19 C5  H10 SING N N 25 
A1B19 C6  H1  SING N N 26 
A1B19 C8  H13 SING N N 27 
A1B19 C8  H14 SING N N 28 
A1B19 C10 H15 SING N N 29 
A1B19 C3  H5  SING N N 30 
A1B19 C3  H6  SING N N 31 
A1B19 C1  H   SING N N 32 
A1B19 C   H3  SING N N 33 
A1B19 C   H4  SING N N 34 
A1B19 C   H2  SING N N 35 
A1B19 C12 H17 SING N N 36 
A1B19 C11 H16 SING N N 37 
# 
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 
A1B19 SMILES           ACDLabs              14.52   "O=C(C(C)c1cccs1)N1CCCC(C1)C(N)=O"                                                                                             
A1B19 InChI            InChI                1.06    "InChI=1S/C13H18N2O2S/c1-9(11-5-3-7-18-11)13(17)15-6-2-4-10(8-15)12(14)16/h3,5,7,9-10H,2,4,6,8H2,1H3,(H2,14,16)/t9-,10+/m1/s1" 
A1B19 InChIKey         InChI                1.06    JQNFTWVJWFLFOK-ZJUUUORDSA-N                                                                                                    
A1B19 SMILES_CANONICAL CACTVS               3.385   "C[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2sccc2"                                                                                   
A1B19 SMILES           CACTVS               3.385   "C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2sccc2"                                                                                       
A1B19 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](c1cccs1)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                    
A1B19 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1cccs1)C(=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 
A1B19 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-2-(thiophen-2-yl)propanoyl]piperidine-3-carboxamide"     
A1B19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-thiophen-2-ylpropanoyl]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 
A1B19 "Create component" 2025-03-21 RCSB 
A1B19 "Initial release"  2025-04-02 RCSB 
# 
