data_A1B5U
# 
_chem_comp.id                                    A1B5U 
_chem_comp.name                                  "(3S)-6-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N2 O2" 
_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                        272.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5U 
_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        7I7C 
_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 
A1B5U N1  N1  N 0 1 N N N N N N 24.588 13.859 9.934  -0.467 0.435  -0.013 N1  A1B5U 1  
A1B5U C4  C1  C 0 1 N N N N N N 23.388 14.151 9.368  -0.414 0.339  1.316  C4  A1B5U 2  
A1B5U C5  C2  C 0 1 N N S N N N 25.666 13.401 9.030  0.763  0.791  -0.725 C5  A1B5U 3  
A1B5U C6  C3  C 0 1 N N N N N N 27.044 14.002 9.314  1.247  2.158  -0.243 C6  A1B5U 4  
A1B5U C7  C4  C 0 1 N N N N N N 28.009 13.630 8.177  2.638  2.414  -0.835 C7  A1B5U 5  
A1B5U C8  C5  C 0 1 N N N N N N 28.089 12.112 7.954  3.629  1.467  -0.163 C8  A1B5U 6  
A1B5U C10 C6  C 0 1 Y N N N N N 26.862 9.921  8.140  4.043  -0.972 0.005  C10 A1B5U 7  
A1B5U C13 C7  C 0 1 Y N N N N N 24.790 11.082 9.533  1.408  -1.592 -0.496 C13 A1B5U 8  
A1B5U C15 C8  C 0 1 N N N N N N 24.907 14.014 11.365 -1.670 0.203  -0.802 C15 A1B5U 9  
A1B5U O1  O1  O 0 1 N N N N N N 23.218 14.089 8.151  0.656  0.510  1.861  O1  A1B5U 10 
A1B5U C3  C9  C 0 1 N N N N N N 22.248 14.582 10.250 -1.607 0.030  2.173  C3  A1B5U 11 
A1B5U C2  C10 C 0 1 N N N N N N 22.656 15.051 11.645 -2.724 -0.570 1.315  C2  A1B5U 12 
A1B5U C1  C11 C 0 1 N N S N N N 23.652 14.065 12.255 -2.916 0.306  0.079  C1  A1B5U 13 
A1B5U C   C12 C 0 1 N N N N N N 24.009 14.482 13.671 -4.125 -0.161 -0.689 C   A1B5U 14 
A1B5U O   O2  O 0 1 N N N N N N 24.492 15.597 13.905 -4.007 -0.536 -1.836 O   A1B5U 15 
A1B5U N   N2  N 0 1 N N N N N N 23.767 13.599 14.623 -5.338 -0.162 -0.101 N   A1B5U 16 
A1B5U C14 C13 C 0 1 Y N N N N N 25.786 11.894 8.988  1.809  -0.262 -0.468 C14 A1B5U 17 
A1B5U C12 C14 C 0 1 Y N N N N N 24.850 9.704  9.410  2.319  -2.603 -0.274 C12 A1B5U 18 
A1B5U C11 C15 C 0 1 Y N N N N N 25.875 9.126  8.699  3.643  -2.292 -0.024 C11 A1B5U 19 
A1B5U C9  C16 C 0 1 Y N N N N N 26.864 11.301 8.326  3.126  0.048  -0.215 C9  A1B5U 20 
A1B5U H1  H1  H 0 1 N N N N N N 25.391 13.722 8.015  0.558  0.840  -1.795 H1  A1B5U 21 
A1B5U H9  H2  H 0 1 N N N N N N 26.960 15.097 9.380  0.556  2.931  -0.580 H9  A1B5U 22 
A1B5U H8  H3  H 0 1 N N N N N N 27.428 13.605 10.265 1.304  2.164  0.845  H8  A1B5U 23 
A1B5U H11 H4  H 0 1 N N N N N N 27.662 14.106 7.248  2.620  2.226  -1.909 H11 A1B5U 24 
A1B5U H10 H5  H 0 1 N N N N N N 29.013 14.004 8.428  2.932  3.447  -0.648 H10 A1B5U 25 
A1B5U H13 H6  H 0 1 N N N N N N 28.288 11.943 6.886  4.589  1.527  -0.677 H13 A1B5U 26 
A1B5U H12 H7  H 0 1 N N N N N N 28.933 11.732 8.549  3.761  1.764  0.878  H12 A1B5U 27 
A1B5U H14 H8  H 0 1 N N N N N N 27.643 9.463  7.550  5.077  -0.730 0.201  H14 A1B5U 28 
A1B5U H17 H9  H 0 1 N N N N N N 23.962 11.534 10.058 0.374  -1.835 -0.692 H17 A1B5U 29 
A1B5U H19 H10 H 0 1 N N N N N N 25.527 13.162 11.681 -1.729 0.946  -1.597 H19 A1B5U 30 
A1B5U H18 H11 H 0 1 N N N N N N 25.471 14.948 11.500 -1.626 -0.793 -1.242 H18 A1B5U 31 
A1B5U H7  H12 H 0 1 N N N N N N 21.562 13.729 10.363 -1.323 -0.682 2.947  H7  A1B5U 32 
A1B5U H6  H13 H 0 1 N N N N N N 21.724 15.410 9.751  -1.965 0.948  2.640  H6  A1B5U 33 
A1B5U H5  H14 H 0 1 N N N N N N 21.763 15.111 12.285 -2.446 -1.577 1.003  H5  A1B5U 34 
A1B5U H4  H15 H 0 1 N N N N N N 23.123 16.044 11.574 -3.649 -0.606 1.890  H4  A1B5U 35 
A1B5U H   H16 H 0 1 N N N N N N 23.194 13.065 12.280 -3.052 1.344  0.384  H   A1B5U 36 
A1B5U H3  H17 H 0 1 N N N N N N 23.975 13.821 15.576 -5.432 0.138  0.817  H3  A1B5U 37 
A1B5U H2  H18 H 0 1 N N N N N N 23.376 12.708 14.391 -6.116 -0.463 -0.595 H2  A1B5U 38 
A1B5U H16 H19 H 0 1 N N N N N N 24.094 9.085  9.871  2.000  -3.634 -0.296 H16 A1B5U 39 
A1B5U H15 H20 H 0 1 N N N N N N 25.911 8.054  8.576  4.361  -3.079 0.148  H15 A1B5U 40 
# 
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 
A1B5U N   C   SING N N 1  
A1B5U O   C   DOUB N N 2  
A1B5U C   C1  SING N N 3  
A1B5U C1  C2  SING N N 4  
A1B5U C2  C3  SING N N 5  
A1B5U C3  C4  SING N N 6  
A1B5U C4  O1  DOUB N N 7  
A1B5U N1  C4  SING N N 8  
A1B5U C5  N1  SING N N 9  
A1B5U C5  C6  SING N N 10 
A1B5U C6  C7  SING N N 11 
A1B5U C7  C8  SING N N 12 
A1B5U C8  C9  SING N N 13 
A1B5U C9  C10 SING Y N 14 
A1B5U C10 C11 DOUB Y N 15 
A1B5U C11 C12 SING Y N 16 
A1B5U C12 C13 DOUB Y N 17 
A1B5U C13 C14 SING Y N 18 
A1B5U C9  C14 DOUB Y N 19 
A1B5U C14 C5  SING N N 20 
A1B5U C15 N1  SING N N 21 
A1B5U C1  C15 SING N N 22 
A1B5U C5  H1  SING N N 23 
A1B5U C6  H9  SING N N 24 
A1B5U C6  H8  SING N N 25 
A1B5U C7  H11 SING N N 26 
A1B5U C7  H10 SING N N 27 
A1B5U C8  H13 SING N N 28 
A1B5U C8  H12 SING N N 29 
A1B5U C10 H14 SING N N 30 
A1B5U C13 H17 SING N N 31 
A1B5U C15 H19 SING N N 32 
A1B5U C15 H18 SING N N 33 
A1B5U C3  H7  SING N N 34 
A1B5U C3  H6  SING N N 35 
A1B5U C2  H5  SING N N 36 
A1B5U C2  H4  SING N N 37 
A1B5U C1  H   SING N N 38 
A1B5U N   H3  SING N N 39 
A1B5U N   H2  SING N N 40 
A1B5U C12 H16 SING N N 41 
A1B5U C11 H15 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 
A1B5U SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)C1CCCc2ccccc12"                                                                                                    
A1B5U InChI            InChI                1.06    "InChI=1S/C16H20N2O2/c17-16(20)12-8-9-15(19)18(10-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,12,14H,3,5,7-10H2,(H2,17,20)/t12-,14-/m0/s1" 
A1B5U InChIKey         InChI                1.06    OUROYAJWZKVYSV-JSGCOSHPSA-N                                                                                                             
A1B5U SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)[C@H]2CCCc3ccccc23"                                                                                            
A1B5U SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)[CH]2CCCc3ccccc23"                                                                                              
A1B5U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CCC[C@@H]2N3C[C@H](CCC3=O)C(=O)N"                                                                                           
A1B5U SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CCCC2N3CC(CCC3=O)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 
A1B5U "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-6-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide"                 
A1B5U "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-6-oxidanylidene-1-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]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 
A1B5U "Create component" 2025-03-24 RCSB 
A1B5U "Initial release"  2025-04-02 RCSB 
# 
