data_A1BOO
# 
_chem_comp.id                                    A1BOO 
_chem_comp.name                                  "(3S)-1-[(2R)-2-phenyl-2-(phenylsulfanyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 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                     2025-01-10 
_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                        354.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOO 
_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        7HWS 
_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 
A1BOO N1  N1  N 0 1 N N N N N N 9.044  14.881 22.097 1.740  0.731  0.500  N1  A1BOO 1  
A1BOO C4  C1  C 0 1 N N N N N N 9.989  15.669 22.909 1.572  -0.136 1.674  C4  A1BOO 2  
A1BOO C5  C2  C 0 1 N N N N N N 8.263  13.880 22.559 0.677  1.092  -0.245 C5  A1BOO 3  
A1BOO C6  C3  C 0 1 N N S N N N 8.458  13.471 24.022 -0.701 0.605  0.124  C6  A1BOO 4  
A1BOO C7  C4  C 0 1 Y N N N N N 5.665  13.800 24.547 -3.461 1.058  0.010  C7  A1BOO 5  
A1BOO C8  C5  C 0 1 Y N N N N N 4.671  13.068 25.181 -4.668 1.640  -0.357 C8  A1BOO 6  
A1BOO C10 C6  C 0 1 Y N N N N N 3.008  14.119 23.810 -5.839 0.084  1.036  C10 A1BOO 7  
A1BOO C13 C7  C 0 1 Y N N N N N 8.922  12.035 23.931 -0.884 -0.808 -0.368 C13 A1BOO 8  
A1BOO C15 C8  C 0 1 Y N N N N N 8.563  9.688  24.289 -1.322 -3.118 0.080  C15 A1BOO 9  
A1BOO C17 C9  C 0 1 Y N N N N N 10.416 10.400 22.985 -0.942 -2.385 -2.167 C17 A1BOO 10 
A1BOO O1  O1  O 0 1 N N N N N N 7.526  13.250 21.825 0.828  1.808  -1.212 O1  A1BOO 11 
A1BOO C3  C10 C 0 1 N N N N N N 11.414 15.535 22.390 2.516  -1.335 1.541  C3  A1BOO 12 
A1BOO C2  C11 C 0 1 N N N N N N 11.487 15.847 20.891 3.946  -0.833 1.329  C2  A1BOO 13 
A1BOO C19 C12 C 0 1 N N N N N N 9.025  15.260 20.684 3.089  1.202  0.156  C19 A1BOO 14 
A1BOO C1  C13 C 0 1 N N S N N N 10.426 15.070 20.098 4.016  -0.017 0.037  C1  A1BOO 15 
A1BOO C   C14 C 0 1 N N N N N N 10.450 15.428 18.623 5.432  0.450  -0.187 C   A1BOO 16 
A1BOO O   O2  O 0 1 N N N N N N 10.825 14.609 17.775 5.676  1.636  -0.251 O   A1BOO 17 
A1BOO N   N2  N 0 1 N N N N N N 10.046 16.646 18.309 6.426  -0.451 -0.317 N   A1BOO 18 
A1BOO C18 C15 C 0 1 Y N N N N N 10.046 11.719 23.183 -0.775 -1.089 -1.717 C18 A1BOO 19 
A1BOO C16 C16 C 0 1 Y N N N N N 9.676  9.390  23.536 -1.219 -3.399 -1.270 C16 A1BOO 20 
A1BOO C14 C17 C 0 1 Y N N N N N 8.195  11.004 24.500 -1.154 -1.822 0.531  C14 A1BOO 21 
A1BOO S   S1  S 0 1 N N N N N N 7.241  13.831 25.365 -1.947 1.678  -0.643 S   A1BOO 22 
A1BOO C12 C18 C 0 1 Y N N N N N 5.323  14.672 23.524 -3.451 -0.012 0.897  C12 A1BOO 23 
A1BOO C11 C19 C 0 1 Y N N N N N 3.992  14.834 23.168 -4.639 -0.495 1.408  C11 A1BOO 24 
A1BOO C9  C20 C 0 1 Y N N N N N 3.345  13.239 24.814 -5.853 1.152  0.157  C9  A1BOO 25 
A1BOO H8  H1  H 0 1 N N N N N N 9.952  15.312 23.949 1.816  0.422  2.578  H8  A1BOO 26 
A1BOO H9  H2  H 0 1 N N N N N N 9.694  16.728 22.874 0.541  -0.484 1.727  H9  A1BOO 27 
A1BOO H1  H3  H 0 1 N N N N N N 9.343  14.034 24.354 -0.818 0.631  1.207  H1  A1BOO 28 
A1BOO H10 H4  H 0 1 N N N N N N 4.930  12.366 25.960 -4.680 2.474  -1.043 H10 A1BOO 29 
A1BOO H12 H5  H 0 1 N N N N N N 1.974  14.247 23.527 -6.767 -0.296 1.437  H12 A1BOO 30 
A1BOO H16 H6  H 0 1 N N N N N N 7.974  8.890  24.717 -1.538 -3.911 0.782  H16 A1BOO 31 
A1BOO H18 H7  H 0 1 N N N N N N 11.290 10.168 22.395 -0.858 -2.606 -3.221 H18 A1BOO 32 
A1BOO H7  H8  H 0 1 N N N N N N 11.763 14.506 22.560 2.472  -1.936 2.449  H7  A1BOO 33 
A1BOO H6  H9  H 0 1 N N N N N N 12.062 16.237 22.935 2.214  -1.943 0.688  H6  A1BOO 34 
A1BOO H5  H10 H 0 1 N N N N N N 12.484 15.571 20.517 4.239  -0.205 2.171  H5  A1BOO 35 
A1BOO H4  H11 H 0 1 N N N N N N 11.325 16.925 20.743 4.623  -1.684 1.259  H4  A1BOO 36 
A1BOO H21 H12 H 0 1 N N N N N N 8.309  14.625 20.141 3.059  1.735  -0.794 H21 A1BOO 37 
A1BOO H20 H13 H 0 1 N N N N N N 8.725  16.314 20.589 3.453  1.869  0.938  H20 A1BOO 38 
A1BOO H   H14 H 0 1 N N N N N N 10.674 14.002 20.182 3.700  -0.637 -0.802 H   A1BOO 39 
A1BOO H2  H15 H 0 1 N N N N N N 10.035 16.938 17.353 6.230  -1.400 -0.266 H2  A1BOO 40 
A1BOO H3  H16 H 0 1 N N N N N N 9.751  17.276 19.028 7.337  -0.150 -0.461 H3  A1BOO 41 
A1BOO H19 H17 H 0 1 N N N N N N 10.639 12.511 22.750 -0.560 -0.297 -2.418 H19 A1BOO 42 
A1BOO H17 H18 H 0 1 N N N N N N 9.964  8.361  23.381 -1.355 -4.411 -1.622 H17 A1BOO 43 
A1BOO H15 H19 H 0 1 N N N N N N 7.335  11.229 25.113 -1.234 -1.603 1.585  H15 A1BOO 44 
A1BOO H14 H20 H 0 1 N N N N N N 6.092  15.224 23.005 -2.514 -0.464 1.188  H14 A1BOO 45 
A1BOO H13 H21 H 0 1 N N N N N N 3.727  15.526 22.382 -4.632 -1.328 2.095  H13 A1BOO 46 
A1BOO H11 H22 H 0 1 N N N N N N 2.572  12.679 25.319 -6.792 1.604  -0.127 H11 A1BOO 47 
# 
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 
A1BOO N   C   SING N N 1  
A1BOO O   C   DOUB N N 2  
A1BOO C   C1  SING N N 3  
A1BOO C1  C2  SING N N 4  
A1BOO C2  C3  SING N N 5  
A1BOO C3  C4  SING N N 6  
A1BOO C4  N1  SING N N 7  
A1BOO N1  C5  SING N N 8  
A1BOO C5  O1  DOUB N N 9  
A1BOO C6  C5  SING N N 10 
A1BOO S   C6  SING N N 11 
A1BOO C7  S   SING N N 12 
A1BOO C7  C8  DOUB Y N 13 
A1BOO C8  C9  SING Y N 14 
A1BOO C9  C10 DOUB Y N 15 
A1BOO C10 C11 SING Y N 16 
A1BOO C11 C12 DOUB Y N 17 
A1BOO C12 C7  SING Y N 18 
A1BOO C13 C6  SING N N 19 
A1BOO C13 C14 DOUB Y N 20 
A1BOO C14 C15 SING Y N 21 
A1BOO C15 C16 DOUB Y N 22 
A1BOO C16 C17 SING Y N 23 
A1BOO C17 C18 DOUB Y N 24 
A1BOO C18 C13 SING Y N 25 
A1BOO C19 N1  SING N N 26 
A1BOO C1  C19 SING N N 27 
A1BOO C4  H8  SING N N 28 
A1BOO C4  H9  SING N N 29 
A1BOO C6  H1  SING N N 30 
A1BOO C8  H10 SING N N 31 
A1BOO C10 H12 SING N N 32 
A1BOO C15 H16 SING N N 33 
A1BOO C17 H18 SING N N 34 
A1BOO C3  H7  SING N N 35 
A1BOO C3  H6  SING N N 36 
A1BOO C2  H5  SING N N 37 
A1BOO C2  H4  SING N N 38 
A1BOO C19 H21 SING N N 39 
A1BOO C19 H20 SING N N 40 
A1BOO C1  H   SING N N 41 
A1BOO N   H2  SING N N 42 
A1BOO N   H3  SING N N 43 
A1BOO C18 H19 SING N N 44 
A1BOO C16 H17 SING N N 45 
A1BOO C14 H15 SING N N 46 
A1BOO C12 H14 SING N N 47 
A1BOO C11 H13 SING N N 48 
A1BOO C9  H11 SING N N 49 
# 
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 
A1BOO SMILES           ACDLabs              14.52   "O=C(C(Sc1ccccc1)c1ccccc1)N1CCCC(C1)C(N)=O"                                                                                                                     
A1BOO InChI            InChI                1.06    "InChI=1S/C20H22N2O2S/c21-19(23)16-10-7-13-22(14-16)20(24)18(15-8-3-1-4-9-15)25-17-11-5-2-6-12-17/h1-6,8-9,11-12,16,18H,7,10,13-14H2,(H2,21,23)/t16-,18+/m0/s1" 
A1BOO InChIKey         InChI                1.06    XCKSWRSDIRLLDZ-FUHWJXTLSA-N                                                                                                                                     
A1BOO SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](Sc2ccccc2)c3ccccc3"                                                                                                            
A1BOO SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH](Sc2ccccc2)c3ccccc3"                                                                                                               
A1BOO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@@H](C(=O)N2CCC[C@@H](C2)C(=O)N)Sc3ccccc3"                                                                                                         
A1BOO SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(C(=O)N2CCCC(C2)C(=O)N)Sc3ccccc3"                                                                                                                   
# 
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 
A1BOO "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-phenyl-2-(phenylsulfanyl)acetyl]piperidine-3-carboxamide"        
A1BOO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-phenyl-2-phenylsulfanyl-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 
A1BOO "Create component" 2025-01-10 RCSB 
A1BOO "Initial release"  2025-02-26 RCSB 
# 
