data_A1B59
# 
_chem_comp.id                                    A1B59 
_chem_comp.name                                  "(3S)-1-{[5-cyclopropyl-2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H24 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                     2025-03-24 
_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                        332.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B59 
_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        7I7O 
_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 
A1B59 N1  N1  N 0 1 N N N N N N 11.560 13.651 17.796 -4.919 1.202  -2.371 N1  A1B59 1  
A1B59 C4  C1  C 0 1 Y N N N N N 6.804  10.237 26.081 3.641  1.160  0.264  C4  A1B59 2  
A1B59 C5  C2  C 0 1 N N N N N N 5.855  10.450 27.239 4.354  2.480  0.400  C5  A1B59 3  
A1B59 C6  C3  C 0 1 N N N N N N 4.443  9.936  27.203 4.732  3.215  -0.887 C6  A1B59 4  
A1B59 C7  C4  C 0 1 N N N N N N 4.692  11.395 27.111 5.817  2.541  -0.045 C7  A1B59 5  
A1B59 C8  C5  C 0 1 Y N N N N N 7.397  11.335 25.482 2.381  0.997  0.812  C8  A1B59 6  
A1B59 C10 C6  C 0 1 N N N N N N 9.110  12.505 24.175 0.352  -0.388 1.286  C10 A1B59 7  
A1B59 C13 C7  C 0 1 N N N N N N 12.289 14.409 22.360 -3.446 0.426  2.305  C13 A1B59 8  
A1B59 C15 C8  C 0 1 N N S N N N 11.149 14.083 20.129 -4.039 0.830  -0.090 C15 A1B59 9  
A1B59 C17 C9  C 0 1 N N N N N N 9.807  14.241 20.851 -3.022 -0.226 -0.534 C17 A1B59 10 
A1B59 O1  O1  O 0 1 N N N N N N 10.602 15.598 18.349 -6.305 0.657  -0.726 O1  A1B59 11 
A1B59 C16 C10 C 0 1 N N N N N N 11.086 14.513 18.674 -5.169 0.890  -1.084 C16 A1B59 12 
A1B59 C14 C11 C 0 1 N N N N N N 12.161 14.920 20.921 -4.589 0.455  1.288  C14 A1B59 13 
A1B59 C12 C12 C 0 1 N N N N N N 10.935 14.410 23.046 -2.423 -0.635 1.888  C12 A1B59 14 
A1B59 N   N2  N 0 1 N N N N N N 9.913  13.740 22.224 -1.996 -0.364 0.509  N   A1B59 15 
A1B59 C11 C13 C 0 1 N N N N N N 9.050  12.806 22.687 -0.689 -0.244 0.206  C11 A1B59 16 
A1B59 O   O2  O 0 1 N N N N N N 8.230  12.263 21.959 -0.349 -0.020 -0.937 O   A1B59 17 
A1B59 C9  C14 C 0 1 Y N N N N N 8.442  11.209 24.577 1.724  -0.211 0.689  C9  A1B59 18 
A1B59 C1  C15 C 0 1 Y N N N N N 8.869  9.916  24.228 2.330  -1.265 0.014  C1  A1B59 19 
A1B59 S   S1  S 0 1 N N N N N N 10.354 9.718  23.288 1.498  -2.810 -0.139 S   A1B59 20 
A1B59 C   C16 C 0 1 N N N N N N 10.383 7.977  22.901 2.682  -3.820 -1.071 C   A1B59 21 
A1B59 C3  C17 C 0 1 Y N N N N N 7.194  8.972  25.672 4.244  0.116  -0.413 C3  A1B59 22 
A1B59 C2  C18 C 0 1 Y N N N N N 8.206  8.804  24.746 3.595  -1.097 -0.535 C2  A1B59 23 
A1B59 H21 H1  H 0 1 N N N N N N 11.535 13.867 16.820 -4.011 1.388  -2.658 H21 A1B59 24 
A1B59 H20 H2  H 0 1 N N N N N N 11.944 12.781 18.106 -5.647 1.236  -3.012 H20 A1B59 25 
A1B59 H6  H3  H 0 1 N N N N N N 6.329  10.432 28.231 4.063  3.086  1.258  H6  A1B59 26 
A1B59 H8  H4  H 0 1 N N N N N N 4.082  9.384  26.322 4.465  2.743  -1.833 H8  A1B59 27 
A1B59 H7  H5  H 0 1 N N N N N N 3.990  9.513  28.112 4.690  4.304  -0.876 H7  A1B59 28 
A1B59 H10 H6  H 0 1 N N N N N N 4.516  11.923 26.162 6.489  3.187  0.521  H10 A1B59 29 
A1B59 H9  H7  H 0 1 N N N N N N 4.423  12.052 27.952 6.263  1.627  -0.435 H9  A1B59 30 
A1B59 H11 H8  H 0 1 N N N N N N 7.035  12.322 25.727 1.911  1.815  1.337  H11 A1B59 31 
A1B59 H13 H9  H 0 1 N N N N N N 8.616  13.328 24.713 0.188  0.371  2.052  H13 A1B59 32 
A1B59 H12 H10 H 0 1 N N N N N N 10.168 12.454 24.473 0.275  -1.378 1.735  H12 A1B59 33 
A1B59 H16 H11 H 0 1 N N N N N N 12.977 15.062 22.916 -2.964 1.403  2.339  H16 A1B59 34 
A1B59 H17 H12 H 0 1 N N N N N N 12.687 13.384 22.346 -3.843 0.182  3.291  H17 A1B59 35 
A1B59 H   H13 H 0 1 N N N N N N 11.452 13.027 20.175 -3.551 1.804  -0.034 H   A1B59 36 
A1B59 H22 H14 H 0 1 N N N N N N 9.528  15.305 20.872 -3.527 -1.181 -0.678 H22 A1B59 37 
A1B59 H23 H15 H 0 1 N N N N N N 9.035  13.670 20.314 -2.556 0.085  -1.469 H23 A1B59 38 
A1B59 H18 H16 H 0 1 N N N N N N 11.825 15.967 20.940 -5.055 -0.529 1.237  H18 A1B59 39 
A1B59 H19 H17 H 0 1 N N N N N N 13.143 14.858 20.429 -5.331 1.192  1.596  H19 A1B59 40 
A1B59 H15 H18 H 0 1 N N N N N N 10.625 15.450 23.224 -1.560 -0.592 2.553  H15 A1B59 41 
A1B59 H14 H19 H 0 1 N N N N N N 11.021 13.884 24.008 -2.879 -1.624 1.944  H14 A1B59 42 
A1B59 H2  H20 H 0 1 N N N N N N 11.281 7.747  22.309 2.878  -3.352 -2.036 H2  A1B59 43 
A1B59 H1  H21 H 0 1 N N N N N N 10.400 7.394  23.834 3.613  -3.899 -0.510 H1  A1B59 44 
A1B59 H3  H22 H 0 1 N N N N N N 9.485  7.715  22.322 2.266  -4.815 -1.228 H3  A1B59 45 
A1B59 H5  H23 H 0 1 N N N N N N 6.700  8.104  26.083 5.227  0.247  -0.840 H5  A1B59 46 
A1B59 H4  H24 H 0 1 N N N N N N 8.483  7.811  24.423 4.069  -1.913 -1.061 H4  A1B59 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 
A1B59 C   S   SING N N 1  
A1B59 S   C1  SING N N 2  
A1B59 C1  C2  DOUB Y N 3  
A1B59 C2  C3  SING Y N 4  
A1B59 C3  C4  DOUB Y N 5  
A1B59 C5  C4  SING N N 6  
A1B59 C5  C6  SING N N 7  
A1B59 C6  C7  SING N N 8  
A1B59 C7  C5  SING N N 9  
A1B59 C4  C8  SING Y N 10 
A1B59 C8  C9  DOUB Y N 11 
A1B59 C1  C9  SING Y N 12 
A1B59 C9  C10 SING N N 13 
A1B59 C10 C11 SING N N 14 
A1B59 O   C11 DOUB N N 15 
A1B59 C11 N   SING N N 16 
A1B59 N   C12 SING N N 17 
A1B59 C12 C13 SING N N 18 
A1B59 C13 C14 SING N N 19 
A1B59 C14 C15 SING N N 20 
A1B59 C15 C16 SING N N 21 
A1B59 N1  C16 SING N N 22 
A1B59 C16 O1  DOUB N N 23 
A1B59 C17 C15 SING N N 24 
A1B59 N   C17 SING N N 25 
A1B59 N1  H21 SING N N 26 
A1B59 N1  H20 SING N N 27 
A1B59 C5  H6  SING N N 28 
A1B59 C6  H8  SING N N 29 
A1B59 C6  H7  SING N N 30 
A1B59 C7  H10 SING N N 31 
A1B59 C7  H9  SING N N 32 
A1B59 C8  H11 SING N N 33 
A1B59 C10 H13 SING N N 34 
A1B59 C10 H12 SING N N 35 
A1B59 C13 H16 SING N N 36 
A1B59 C13 H17 SING N N 37 
A1B59 C15 H   SING N N 38 
A1B59 C17 H22 SING N N 39 
A1B59 C17 H23 SING N N 40 
A1B59 C14 H18 SING N N 41 
A1B59 C14 H19 SING N N 42 
A1B59 C12 H15 SING N N 43 
A1B59 C12 H14 SING N N 44 
A1B59 C   H2  SING N N 45 
A1B59 C   H1  SING N N 46 
A1B59 C   H3  SING N N 47 
A1B59 C3  H5  SING N N 48 
A1B59 C2  H4  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 
A1B59 SMILES           ACDLabs              14.52   "O=C(Cc1cc(ccc1SC)C1CC1)N1CCCC(C1)C(N)=O"                                                                                                          
A1B59 InChI            InChI                1.06    "InChI=1S/C18H24N2O2S/c1-23-16-7-6-13(12-4-5-12)9-15(16)10-17(21)20-8-2-3-14(11-20)18(19)22/h6-7,9,12,14H,2-5,8,10-11H2,1H3,(H2,19,22)/t14-/m0/s1" 
A1B59 InChIKey         InChI                1.06    WSXXVKQJHSXXCS-AWEZNQCLSA-N                                                                                                                        
A1B59 SMILES_CANONICAL CACTVS               3.385   "CSc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(N)=O)C3CC3"                                                                                                     
A1B59 SMILES           CACTVS               3.385   "CSc1ccc(cc1CC(=O)N2CCC[CH](C2)C(N)=O)C3CC3"                                                                                                       
A1B59 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(=O)N)C3CC3"                                                                                                     
A1B59 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc(cc1CC(=O)N2CCCC(C2)C(=O)N)C3CC3"                                                                                                          
# 
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 
A1B59 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[5-cyclopropyl-2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide"       
A1B59 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(5-cyclopropyl-2-methylsulfanyl-phenyl)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 
A1B59 "Create component" 2025-03-24 RCSB 
A1B59 "Initial release"  2025-04-02 RCSB 
# 
