data_A1B5I
# 
_chem_comp.id                                    A1B5I 
_chem_comp.name                                  "(3S)-6-oxo-1-[(1R)-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                     A1B5I 
_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        7I6X 
_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 
A1B5I N1  N1  N 0 1 N N N N N N 10.448 14.578 22.370 -0.456 -0.524 -0.012 N1  A1B5I 1  
A1B5I C4  C1  C 0 1 N N N N N N 11.627 14.740 23.024 -0.402 -0.442 1.317  C4  A1B5I 2  
A1B5I C5  C2  C 0 1 N N R N N N 9.301  13.997 23.086 0.788  -0.807 -0.733 C5  A1B5I 3  
A1B5I C6  C3  C 0 1 N N N N N N 8.861  14.782 24.324 1.344  -2.152 -0.270 C6  A1B5I 4  
A1B5I C7  C4  C 0 1 N N N N N N 7.563  14.180 24.857 2.744  -2.328 -0.869 C7  A1B5I 5  
A1B5I C8  C5  C 0 1 N N N N N N 7.793  12.740 25.338 3.688  -1.339 -0.189 C8  A1B5I 6  
A1B5I C10 C6  C 0 1 Y N N N N N 8.790  10.549 24.633 3.974  1.116  0.009  C10 A1B5I 7  
A1B5I C13 C7  C 0 1 Y N N N N N 10.326 11.735 22.672 1.309  1.603  -0.476 C13 A1B5I 8  
A1B5I C15 C8  C 0 1 N N N N N N 10.194 15.003 20.987 -1.675 -0.357 -0.794 C15 A1B5I 9  
A1B5I O1  O1  O 0 1 N N N N N N 11.763 14.444 24.198 0.662  -0.645 1.863  O1  A1B5I 10 
A1B5I C3  C9  C 0 1 N N N N N N 12.807 15.276 22.251 -1.589 -0.110 2.176  C3  A1B5I 11 
A1B5I C2  C10 C 0 1 N N N N N N 12.495 15.844 20.865 -2.881 -0.320 1.382  C2  A1B5I 12 
A1B5I C1  C11 C 0 1 N N S N N N 11.467 14.974 20.131 -2.740 0.371  0.027  C1  A1B5I 13 
A1B5I C   C12 C 0 1 N N N N N N 11.205 15.494 18.728 -4.060 0.332  -0.700 C   A1B5I 14 
A1B5I O   O2  O 0 1 N N N N N N 10.701 16.606 18.542 -4.143 -0.220 -1.776 O   A1B5I 15 
A1B5I N   N2  N 0 1 N N N N N N 11.526 14.675 17.739 -5.148 0.910  -0.153 N   A1B5I 16 
A1B5I C14 C13 C 0 1 Y N N N N N 9.457  12.524 23.424 1.779  0.296  -0.466 C14 A1B5I 17 
A1B5I C12 C14 C 0 1 Y N N N N N 10.411 10.373 22.886 2.167  2.658  -0.244 C12 A1B5I 18 
A1B5I C11 C15 C 0 1 Y N N N N N 9.634  9.780  23.851 3.507  2.413  -0.002 C11 A1B5I 19 
A1B5I C9  C16 C 0 1 Y N N N N N 8.690  11.925 24.435 3.111  0.052  -0.221 C9  A1B5I 20 
A1B5I H1  H1  H 0 1 N N N N N N 8.451  14.050 22.390 0.581  -0.852 -1.802 H1  A1B5I 21 
A1B5I H8  H2  H 0 1 N N N N N N 9.641  14.720 25.097 1.406  -2.168 0.818  H8  A1B5I 22 
A1B5I H9  H3  H 0 1 N N N N N N 8.696  15.835 24.054 0.694  -2.956 -0.613 H9  A1B5I 23 
A1B5I H10 H4  H 0 1 N N N N N N 7.201  14.789 25.699 3.092  -3.347 -0.696 H10 A1B5I 24 
A1B5I H11 H5  H 0 1 N N N N N N 6.810  14.177 24.055 2.713  -2.128 -1.940 H11 A1B5I 25 
A1B5I H12 H6  H 0 1 N N N N N N 8.251  12.778 26.337 3.839  -1.641 0.848  H12 A1B5I 26 
A1B5I H13 H7  H 0 1 N N N N N N 6.817  12.237 25.401 4.647  -1.343 -0.706 H13 A1B5I 27 
A1B5I H14 H8  H 0 1 N N N N N N 8.202  10.077 25.406 5.021  0.925  0.198  H14 A1B5I 28 
A1B5I H17 H9  H 0 1 N N N N N N 10.941 12.195 21.912 0.264  1.796  -0.666 H17 A1B5I 29 
A1B5I H19 H10 H 0 1 N N N N N N 9.450  14.328 20.539 -1.452 0.223  -1.689 H19 A1B5I 30 
A1B5I H18 H11 H 0 1 N N N N N N 9.798  16.029 20.998 -2.054 -1.337 -1.083 H18 A1B5I 31 
A1B5I H7  H12 H 0 1 N N N N N N 13.528 14.455 22.124 -1.594 -0.757 3.053  H7  A1B5I 32 
A1B5I H6  H13 H 0 1 N N N N N N 13.265 16.078 22.849 -1.526 0.931  2.494  H6  A1B5I 33 
A1B5I H5  H14 H 0 1 N N N N N N 13.422 15.880 20.274 -3.048 -1.386 1.227  H5  A1B5I 34 
A1B5I H4  H15 H 0 1 N N N N N N 12.091 16.861 20.976 -3.721 0.108  1.929  H4  A1B5I 35 
A1B5I H   H16 H 0 1 N N N N N N 11.841 13.941 20.074 -2.432 1.406  0.174  H   A1B5I 36 
A1B5I H2  H17 H 0 1 N N N N N N 11.362 14.948 16.791 -5.082 1.351  0.708  H2  A1B5I 37 
A1B5I H3  H18 H 0 1 N N N N N N 11.932 13.784 17.940 -5.997 0.884  -0.621 H3  A1B5I 38 
A1B5I H16 H19 H 0 1 N N N N N N 11.088 9.775  22.295 1.795  3.672  -0.253 H16 A1B5I 39 
A1B5I H15 H20 H 0 1 N N N N N N 9.682  8.711  24.000 4.184  3.235  0.177  H15 A1B5I 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 
A1B5I N   C   SING N N 1  
A1B5I O   C   DOUB N N 2  
A1B5I C   C1  SING N N 3  
A1B5I C1  C2  SING N N 4  
A1B5I C2  C3  SING N N 5  
A1B5I C3  C4  SING N N 6  
A1B5I C4  O1  DOUB N N 7  
A1B5I N1  C4  SING N N 8  
A1B5I C5  N1  SING N N 9  
A1B5I C5  C6  SING N N 10 
A1B5I C6  C7  SING N N 11 
A1B5I C7  C8  SING N N 12 
A1B5I C8  C9  SING N N 13 
A1B5I C9  C10 SING Y N 14 
A1B5I C10 C11 DOUB Y N 15 
A1B5I C11 C12 SING Y N 16 
A1B5I C12 C13 DOUB Y N 17 
A1B5I C13 C14 SING Y N 18 
A1B5I C9  C14 DOUB Y N 19 
A1B5I C14 C5  SING N N 20 
A1B5I C15 N1  SING N N 21 
A1B5I C1  C15 SING N N 22 
A1B5I C5  H1  SING N N 23 
A1B5I C6  H8  SING N N 24 
A1B5I C6  H9  SING N N 25 
A1B5I C7  H10 SING N N 26 
A1B5I C7  H11 SING N N 27 
A1B5I C8  H12 SING N N 28 
A1B5I C8  H13 SING N N 29 
A1B5I C10 H14 SING N N 30 
A1B5I C13 H17 SING N N 31 
A1B5I C15 H19 SING N N 32 
A1B5I C15 H18 SING N N 33 
A1B5I C3  H7  SING N N 34 
A1B5I C3  H6  SING N N 35 
A1B5I C2  H5  SING N N 36 
A1B5I C2  H4  SING N N 37 
A1B5I C1  H   SING N N 38 
A1B5I N   H2  SING N N 39 
A1B5I N   H3  SING N N 40 
A1B5I C12 H16 SING N N 41 
A1B5I 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 
A1B5I SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)C1CCCc2ccccc12"                                                                                                    
A1B5I 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" 
A1B5I InChIKey         InChI                1.06    OUROYAJWZKVYSV-GXTWGEPZSA-N                                                                                                             
A1B5I SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)[C@@H]2CCCc3ccccc23"                                                                                           
A1B5I SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)[CH]2CCCc3ccccc23"                                                                                              
A1B5I SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CCC[C@H]2N3C[C@H](CCC3=O)C(=O)N"                                                                                            
A1B5I 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 
A1B5I "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-6-oxo-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide"                 
A1B5I "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-6-oxidanylidene-1-[(1~{R})-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 
A1B5I "Create component" 2025-03-24 RCSB 
A1B5I "Initial release"  2025-04-02 RCSB 
# 
