data_A1B4U
# 
_chem_comp.id                                    A1B4U 
_chem_comp.name                                  "(3S)-N~1~-[2-(cyclopropylsulfanyl)phenyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N3 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                        319.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4U 
_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        7I6F 
_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 
A1B4U N1  N1  N 0 1 N N N N N N 25.440 14.147 10.579 1.832  0.278  -0.447 N1  A1B4U 1  
A1B4U C4  C1  C 0 1 N N N N N N 24.323 14.705 9.806  1.614  1.719  -0.261 C4  A1B4U 2  
A1B4U C5  C2  C 0 1 N N N N N N 26.008 12.958 10.258 0.797  -0.585 -0.398 C5  A1B4U 3  
A1B4U C6  C3  C 0 1 Y N N N N N 25.845 11.025 8.770  -1.489 -1.053 0.075  C6  A1B4U 4  
A1B4U C7  C4  C 0 1 Y N N N N N 25.229 9.858  9.213  -1.222 -2.396 0.282  C7  A1B4U 5  
A1B4U C8  C5  C 0 1 Y N N N N N 25.736 8.627  8.842  -2.264 -3.293 0.434  C8  A1B4U 6  
A1B4U C10 C6  C 0 1 Y N N N N N 27.458 9.697  7.564  -3.850 -1.517 0.166  C10 A1B4U 7  
A1B4U C13 C7  C 0 1 N N N N N N 28.788 10.961 5.107  -5.643 2.483  -0.581 C13 A1B4U 8  
A1B4U C15 C8  C 0 1 N N N N N N 25.525 14.626 11.957 3.197  -0.204 -0.696 C15 A1B4U 9  
A1B4U O1  O1  O 0 1 N N N N N N 26.990 12.546 10.852 0.976  -1.763 -0.641 O1  A1B4U 10 
A1B4U C3  C9  C 0 1 N N N N N N 23.002 14.538 10.530 2.544  2.218  0.850  C3  A1B4U 11 
A1B4U C2  C10 C 0 1 N N N N N N 23.109 15.023 11.969 3.987  1.839  0.511  C2  A1B4U 12 
A1B4U C1  C11 C 0 1 N N S N N N 24.233 14.290 12.699 4.113  0.312  0.419  C1  A1B4U 13 
A1B4U C   C12 C 0 1 N N N N N N 24.322 14.716 14.155 5.542  -0.058 0.117  C   A1B4U 14 
A1B4U O   O2  O 0 1 N N N N N N 24.702 15.840 14.468 6.379  0.810  -0.013 O   A1B4U 15 
A1B4U N   N2  N 0 1 N N N N N N 23.983 13.793 15.033 5.890  -1.354 -0.009 N   A1B4U 16 
A1B4U N2  N3  N 0 1 N N N N N N 25.425 12.285 9.233  -0.435 -0.141 -0.079 N2  A1B4U 17 
A1B4U C11 C13 C 0 1 Y N N N N N 26.956 10.945 7.921  -2.811 -0.610 0.013  C11 A1B4U 18 
A1B4U S   S1  S 0 1 N N N N N N 27.643 12.479 7.357  -3.160 1.096  -0.257 S   A1B4U 19 
A1B4U C12 C14 C 0 1 N N N N N N 28.845 12.150 6.014  -4.973 1.148  -0.252 C12 A1B4U 20 
A1B4U C14 C15 C 0 1 N N N N N N 29.840 11.042 6.161  -5.654 1.955  0.855  C14 A1B4U 21 
A1B4U C9  C16 C 0 1 Y N N N N N 26.847 8.548  8.033  -3.573 -2.854 0.379  C9  A1B4U 22 
A1B4U H8  H1  H 0 1 N N N N N N 24.266 14.188 8.837  1.838  2.246  -1.188 H8  A1B4U 23 
A1B4U H7  H2  H 0 1 N N N N N N 24.505 15.777 9.639  0.576  1.899  0.020  H7  A1B4U 24 
A1B4U H10 H3  H 0 1 N N N N N N 24.356 9.914  9.846  -0.200 -2.743 0.326  H10 A1B4U 25 
A1B4U H11 H4  H 0 1 N N N N N N 25.258 7.723  9.188  -2.053 -4.340 0.595  H11 A1B4U 26 
A1B4U H13 H5  H 0 1 N N N N N N 28.323 9.626  6.922  -4.874 -1.178 0.119  H13 A1B4U 27 
A1B4U H16 H6  H 0 1 N N N N N N 27.968 10.235 5.204  -4.994 3.331  -0.800 H16 A1B4U 28 
A1B4U H15 H7  H 0 1 N N N N N N 29.063 11.065 4.047  -6.581 2.453  -1.135 H15 A1B4U 29 
A1B4U H20 H8  H 0 1 N N N N N N 26.373 14.140 12.461 3.205  -1.294 -0.699 H20 A1B4U 30 
A1B4U H19 H9  H 0 1 N N N N N N 25.674 15.716 11.957 3.546  0.167  -1.659 H19 A1B4U 31 
A1B4U H6  H10 H 0 1 N N N N N N 22.722 13.474 10.528 2.462  3.302  0.933  H6  A1B4U 32 
A1B4U H5  H11 H 0 1 N N N N N N 22.229 15.122 10.009 2.259  1.758  1.797  H5  A1B4U 33 
A1B4U H4  H12 H 0 1 N N N N N N 22.157 14.833 12.487 4.262  2.279  -0.447 H4  A1B4U 34 
A1B4U H3  H13 H 0 1 N N N N N N 23.319 16.103 11.972 4.653  2.214  1.288  H3  A1B4U 35 
A1B4U H   H14 H 0 1 N N N N N N 24.055 13.206 12.646 3.813  -0.135 1.367  H   A1B4U 36 
A1B4U H2  H15 H 0 1 N N N N N N 24.029 13.993 16.012 5.221  -2.048 0.094  H2  A1B4U 37 
A1B4U H1  H16 H 0 1 N N N N N N 23.680 12.893 14.720 6.810  -1.592 -0.204 H1  A1B4U 38 
A1B4U H9  H17 H 0 1 N N N N N N 24.645 12.714 8.777  -0.592 0.808  0.044  H9  A1B4U 39 
A1B4U H14 H18 H 0 1 N N N N N N 29.216 13.086 5.571  -5.470 0.238  -0.591 H14 A1B4U 40 
A1B4U H18 H19 H 0 1 N N N N N N 29.795 10.375 7.035  -5.012 2.455  1.580  H18 A1B4U 41 
A1B4U H17 H20 H 0 1 N N N N N N 30.890 11.205 5.878  -6.599 1.577  1.245  H17 A1B4U 42 
A1B4U H12 H21 H 0 1 N N N N N N 27.245 7.581  7.762  -4.383 -3.559 0.498  H12 A1B4U 43 
# 
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 
A1B4U N   C   SING N N 1  
A1B4U O   C   DOUB N N 2  
A1B4U C   C1  SING N N 3  
A1B4U C1  C2  SING N N 4  
A1B4U C2  C3  SING N N 5  
A1B4U C3  C4  SING N N 6  
A1B4U C4  N1  SING N N 7  
A1B4U N1  C5  SING N N 8  
A1B4U C5  O1  DOUB N N 9  
A1B4U N2  C5  SING N N 10 
A1B4U C6  N2  SING N N 11 
A1B4U C6  C7  DOUB Y N 12 
A1B4U C7  C8  SING Y N 13 
A1B4U C8  C9  DOUB Y N 14 
A1B4U C9  C10 SING Y N 15 
A1B4U C10 C11 DOUB Y N 16 
A1B4U C11 C6  SING Y N 17 
A1B4U S   C11 SING N N 18 
A1B4U C12 S   SING N N 19 
A1B4U C12 C13 SING N N 20 
A1B4U C13 C14 SING N N 21 
A1B4U C14 C12 SING N N 22 
A1B4U C15 N1  SING N N 23 
A1B4U C1  C15 SING N N 24 
A1B4U C4  H8  SING N N 25 
A1B4U C4  H7  SING N N 26 
A1B4U C7  H10 SING N N 27 
A1B4U C8  H11 SING N N 28 
A1B4U C10 H13 SING N N 29 
A1B4U C13 H16 SING N N 30 
A1B4U C13 H15 SING N N 31 
A1B4U C15 H20 SING N N 32 
A1B4U C15 H19 SING N N 33 
A1B4U C3  H6  SING N N 34 
A1B4U C3  H5  SING N N 35 
A1B4U C2  H4  SING N N 36 
A1B4U C2  H3  SING N N 37 
A1B4U C1  H   SING N N 38 
A1B4U N   H2  SING N N 39 
A1B4U N   H1  SING N N 40 
A1B4U N2  H9  SING N N 41 
A1B4U C12 H14 SING N N 42 
A1B4U C14 H18 SING N N 43 
A1B4U C14 H17 SING N N 44 
A1B4U C9  H12 SING N N 45 
# 
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 
A1B4U SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1SC1CC1)N1CCCC(C1)C(N)=O"                                                                                                              
A1B4U InChI            InChI                1.06    "InChI=1S/C16H21N3O2S/c17-15(20)11-4-3-9-19(10-11)16(21)18-13-5-1-2-6-14(13)22-12-7-8-12/h1-2,5-6,11-12H,3-4,7-10H2,(H2,17,20)(H,18,21)/t11-/m0/s1" 
A1B4U InChIKey         InChI                1.06    NRHXRDKTQQQCFH-NSHDSACASA-N                                                                                                                         
A1B4U SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Nc2ccccc2SC3CC3"                                                                                                          
A1B4U SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Nc2ccccc2SC3CC3"                                                                                                           
A1B4U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)SC3CC3"                                                                                                     
A1B4U SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)NC(=O)N2CCCC(C2)C(=O)N)SC3CC3"                                                                                                          
# 
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 
A1B4U "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-(cyclopropylsulfanyl)phenyl]piperidine-1,3-dicarboxamide"   
A1B4U "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-cyclopropylsulfanylphenyl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B4U "Create component" 2025-03-24 RCSB 
A1B4U "Initial release"  2025-04-02 RCSB 
# 
