data_A1B51
# 
_chem_comp.id                                    A1B51 
_chem_comp.name                                  "(3S)-1-[(2-ethenylphenyl)methanesulfonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_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                        308.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B51 
_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        7I7W 
_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 
A1B51 N1  N1  N 0 1 N N N N N N 11.246 13.690 17.796 5.610  1.325  -0.528 N1  A1B51 1  
A1B51 C4  C1  C 0 1 Y N N N N N 7.236  9.022  25.992 -5.400 -0.081 -0.296 C4  A1B51 2  
A1B51 C5  C2  C 0 1 Y N N N N N 7.221  10.330 26.420 -4.875 -1.312 0.055  C5  A1B51 3  
A1B51 C6  C3  C 0 1 Y N N N N N 8.074  11.259 25.849 -3.563 -1.415 0.482  C6  A1B51 4  
A1B51 C7  C4  C 0 1 Y N N N N N 8.953  10.892 24.836 -2.771 -0.289 0.562  C7  A1B51 5  
A1B51 C8  C5  C 0 1 N N N N N N 9.823  11.954 24.218 -1.342 -0.403 1.027  C8  A1B51 6  
A1B51 C10 C6  C 0 1 N N N N N N 12.366 14.759 22.373 3.155  -2.311 -0.002 C10 A1B51 7  
A1B51 C13 C7  C 0 1 N N N N N N 11.051 14.619 18.720 4.359  1.325  -0.025 C13 A1B51 8  
A1B51 O2  O1  O 0 1 N N N N N N 10.640 15.760 18.460 3.971  2.266  0.634  O2  A1B51 9  
A1B51 C12 C8  C 0 1 N N S N N N 11.277 14.177 20.155 3.443  0.156  -0.283 C12 A1B51 10 
A1B51 C11 C9  C 0 1 N N N N N N 12.245 15.124 20.885 4.069  -1.118 0.288  C11 A1B51 11 
A1B51 C9  C10 C 0 1 N N N N N N 10.995 14.698 23.028 1.801  -2.090 0.680  C9  A1B51 12 
A1B51 C14 C11 C 0 1 N N N N N N 9.914  14.256 20.854 2.093  0.406  0.396  C14 A1B51 13 
A1B51 N   N2  N 0 1 N N N N N N 10.097 13.821 22.250 1.259  -0.795 0.246  N   A1B51 14 
A1B51 S   S1  S 0 1 N N N N N N 8.954  12.984 23.042 -0.262 -0.691 -0.401 S   A1B51 15 
A1B51 O   O2  O 0 1 N N N N N N 8.176  13.930 23.776 -0.497 -1.980 -0.952 O   A1B51 16 
A1B51 O1  O3  O 0 1 N N N N N N 8.303  12.133 22.092 -0.212 0.462  -1.230 O1  A1B51 17 
A1B51 C2  C12 C 0 1 Y N N N N N 8.987  9.550  24.411 -3.294 0.956  0.210  C2  A1B51 18 
A1B51 C1  C13 C 0 1 N N N N N N 9.959  9.114  23.391 -2.449 2.166  0.287  C1  A1B51 19 
A1B51 C   C14 C 0 1 N N N N N N 10.198 7.907  23.036 -2.946 3.345  -0.059 C   A1B51 20 
A1B51 C3  C15 C 0 1 Y N N N N N 8.113  8.626  24.994 -4.616 1.052  -0.226 C3  A1B51 21 
A1B51 H17 H1  H 0 1 N N N N N N 11.060 13.894 16.835 6.199  2.077  -0.362 H17 A1B51 22 
A1B51 H16 H2  H 0 1 N N N N N N 11.579 12.785 18.060 5.922  0.571  -1.051 H16 A1B51 23 
A1B51 H5  H3  H 0 1 N N N N N N 6.563  8.303  26.435 -6.425 -0.008 -0.629 H5  A1B51 24 
A1B51 H6  H4  H 0 1 N N N N N N 6.542  10.633 27.203 -5.492 -2.197 -0.005 H6  A1B51 25 
A1B51 H7  H5  H 0 1 N N N N N N 8.056  12.282 26.195 -3.159 -2.379 0.755  H7  A1B51 26 
A1B51 H8  H6  H 0 1 N N N N N N 10.215 12.595 25.021 -1.047 0.521  1.525  H8  A1B51 27 
A1B51 H9  H7  H 0 1 N N N N N N 10.660 11.462 23.700 -1.252 -1.235 1.725  H9  A1B51 28 
A1B51 H12 H8  H 0 1 N N N N N N 12.975 15.520 22.882 3.010  -2.405 -1.078 H12 A1B51 29 
A1B51 H13 H9  H 0 1 N N N N N N 12.853 13.777 22.465 3.613  -3.222 0.384  H13 A1B51 30 
A1B51 H   H10 H 0 1 N N N N N N 11.660 13.146 20.184 3.296  0.040  -1.357 H   A1B51 31 
A1B51 H14 H11 H 0 1 N N N N N N 11.872 16.155 20.798 4.194  -1.010 1.365  H14 A1B51 32 
A1B51 H15 H12 H 0 1 N N N N N N 13.238 15.053 20.417 5.042  -1.285 -0.175 H15 A1B51 33 
A1B51 H11 H13 H 0 1 N N N N N N 10.567 15.710 23.070 1.115  -2.887 0.396  H11 A1B51 34 
A1B51 H10 H14 H 0 1 N N N N N N 11.097 14.300 24.048 1.933  -2.089 1.762  H10 A1B51 35 
A1B51 H18 H15 H 0 1 N N N N N N 9.541  15.291 20.830 2.249  0.613  1.454  H18 A1B51 36 
A1B51 H19 H16 H 0 1 N N N N N N 9.195  13.595 20.348 1.599  1.257  -0.074 H19 A1B51 37 
A1B51 H3  H17 H 0 1 N N N N N N 10.525 9.889  22.895 -1.426 2.089  0.625  H3  A1B51 38 
A1B51 H2  H18 H 0 1 N N N N N N 10.936 7.704  22.274 -2.328 4.229  -0.002 H2  A1B51 39 
A1B51 H1  H19 H 0 1 N N N N N N 9.662  7.092  23.499 -3.969 3.422  -0.396 H1  A1B51 40 
A1B51 H4  H20 H 0 1 N N N N N N 8.122  7.598  24.664 -5.027 2.012  -0.500 H4  A1B51 41 
# 
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 
A1B51 C   C1  DOUB N N 1  
A1B51 C1  C2  SING N N 2  
A1B51 C2  C3  DOUB Y N 3  
A1B51 C3  C4  SING Y N 4  
A1B51 C4  C5  DOUB Y N 5  
A1B51 C5  C6  SING Y N 6  
A1B51 C6  C7  DOUB Y N 7  
A1B51 C2  C7  SING Y N 8  
A1B51 C7  C8  SING N N 9  
A1B51 C8  S   SING N N 10 
A1B51 O   S   DOUB N N 11 
A1B51 O1  S   DOUB N N 12 
A1B51 S   N   SING N N 13 
A1B51 N   C9  SING N N 14 
A1B51 C9  C10 SING N N 15 
A1B51 C10 C11 SING N N 16 
A1B51 C11 C12 SING N N 17 
A1B51 C12 C13 SING N N 18 
A1B51 N1  C13 SING N N 19 
A1B51 C13 O2  DOUB N N 20 
A1B51 C14 C12 SING N N 21 
A1B51 N   C14 SING N N 22 
A1B51 N1  H17 SING N N 23 
A1B51 N1  H16 SING N N 24 
A1B51 C4  H5  SING N N 25 
A1B51 C5  H6  SING N N 26 
A1B51 C6  H7  SING N N 27 
A1B51 C8  H8  SING N N 28 
A1B51 C8  H9  SING N N 29 
A1B51 C10 H12 SING N N 30 
A1B51 C10 H13 SING N N 31 
A1B51 C12 H   SING N N 32 
A1B51 C11 H14 SING N N 33 
A1B51 C11 H15 SING N N 34 
A1B51 C9  H11 SING N N 35 
A1B51 C9  H10 SING N N 36 
A1B51 C14 H18 SING N N 37 
A1B51 C14 H19 SING N N 38 
A1B51 C1  H3  SING N N 39 
A1B51 C   H2  SING N N 40 
A1B51 C   H1  SING N N 41 
A1B51 C3  H4  SING N N 42 
# 
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 
A1B51 SMILES           ACDLabs              14.52   "O=S(=O)(Cc1ccccc1C=C)N1CCCC(C1)C(N)=O"                                                                                           
A1B51 InChI            InChI                1.06    "InChI=1S/C15H20N2O3S/c1-2-12-6-3-4-7-14(12)11-21(19,20)17-9-5-8-13(10-17)15(16)18/h2-4,6-7,13H,1,5,8-11H2,(H2,16,18)/t13-/m0/s1" 
A1B51 InChIKey         InChI                1.06    DIYJWUSVAMGGFW-ZDUSSCGKSA-N                                                                                                       
A1B51 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)[S](=O)(=O)Cc2ccccc2C=C"                                                                                     
A1B51 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)[S](=O)(=O)Cc2ccccc2C=C"                                                                                      
A1B51 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C=Cc1ccccc1CS(=O)(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                      
A1B51 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C=Cc1ccccc1CS(=O)(=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 
A1B51 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-ethenylphenyl)methanesulfonyl]piperidine-3-carboxamide"   
A1B51 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2-ethenylphenyl)methylsulfonyl]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 
A1B51 "Create component" 2025-03-24 RCSB 
A1B51 "Initial release"  2025-04-02 RCSB 
# 
