data_A1B5G
# 
_chem_comp.id                                    A1B5G 
_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                     A1B5G 
_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        7I6V 
_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 
A1B5G N1  N1  N 0 1 N N N N N N 9.175  15.252 21.782 -0.469 -0.426 -0.007 N1  A1B5G 1  
A1B5G C4  C1  C 0 1 N N N N N N 10.319 15.382 22.515 -0.414 -0.315 1.321  C4  A1B5G 2  
A1B5G C5  C2  C 0 1 N N R N N N 7.996  14.638 22.413 0.759  -0.795 -0.716 C5  A1B5G 3  
A1B5G C6  C3  C 0 1 N N N N N N 7.344  15.489 23.506 1.237  -2.158 -0.219 C6  A1B5G 4  
A1B5G C7  C4  C 0 1 N N N N N N 6.062  14.817 24.001 2.626  -2.428 -0.809 C7  A1B5G 5  
A1B5G C8  C5  C 0 1 N N N N N N 6.375  13.455 24.634 3.623  -1.478 -0.148 C8  A1B5G 6  
A1B5G C10 C6  C 0 1 Y N N N N N 7.477  11.267 24.089 4.047  0.961  -0.008 C10 A1B5G 7  
A1B5G C13 C7  C 0 1 Y N N N N N 9.254  12.463 22.349 1.415  1.587  -0.513 C13 A1B5G 8  
A1B5G C15 C8  C 0 1 N N N N N N 9.005  15.641 20.371 -1.674 -0.208 -0.796 C15 A1B5G 9  
A1B5G O1  O1  O 0 1 N N N N N N 10.340 15.210 23.726 0.655  -0.485 1.868  O1  A1B5G 10 
A1B5G C3  C9  C 0 1 N N N N N N 11.600 15.738 21.802 -1.605 0.009  2.176  C3  A1B5G 11 
A1B5G C2  C10 C 0 1 N N N N N N 11.526 15.831 20.278 -2.720 0.605  1.311  C2  A1B5G 12 
A1B5G C1  C11 C 0 1 N N R N N N 10.193 16.422 19.790 -2.918 -0.309 0.088  C1  A1B5G 13 
A1B5G C   C12 C 0 1 N N N N N N 10.126 16.476 18.272 -4.125 0.146  -0.692 C   A1B5G 14 
A1B5G O   O2  O 0 1 N N N N N N 9.515  17.382 17.695 -4.004 0.491  -1.848 O   A1B5G 15 
A1B5G N   N2  N 0 1 N N N N N N 10.757 15.512 17.609 -5.338 0.169  -0.105 N   A1B5G 16 
A1B5G C14 C13 C 0 1 Y N N N N N 8.242  13.231 22.924 1.810  0.256  -0.471 C14 A1B5G 17 
A1B5G C12 C14 C 0 1 Y N N N N N 9.353  11.108 22.613 2.331  2.597  -0.304 C12 A1B5G 18 
A1B5G C11 C15 C 0 1 Y N N N N N 8.442  10.505 23.449 3.653  2.282  -0.051 C11 A1B5G 19 
A1B5G C9  C16 C 0 1 Y N N N N N 7.372  12.635 23.850 3.126  -0.057 -0.216 C9  A1B5G 20 
A1B5G H1  H1  H 0 1 N N N N N N 7.238  14.541 21.622 0.553  -0.854 -1.785 H1  A1B5G 21 
A1B5G H8  H2  H 0 1 N N N N N N 8.044  15.600 24.347 1.295  -2.153 0.869  H8  A1B5G 22 
A1B5G H9  H3  H 0 1 N N N N N N 7.101  16.481 23.098 0.543  -2.932 -0.546 H9  A1B5G 23 
A1B5G H10 H4  H 0 1 N N N N N N 5.582  15.463 24.751 2.916  -3.460 -0.611 H10 A1B5G 24 
A1B5G H11 H5  H 0 1 N N N N N N 5.379  14.672 23.151 2.609  -2.251 -1.885 H11 A1B5G 25 
A1B5G H12 H6  H 0 1 N N N N N N 6.782  13.626 25.642 3.754  -1.763 0.895  H12 A1B5G 26 
A1B5G H13 H7  H 0 1 N N N N N N 5.438  12.884 24.709 4.581  -1.548 -0.663 H13 A1B5G 27 
A1B5G H14 H8  H 0 1 N N N N N N 6.798  10.794 24.782 5.080  0.716  0.190  H14 A1B5G 28 
A1B5G H17 H9  H 0 1 N N N N N N 9.969  12.931 21.689 0.382  1.833  -0.712 H17 A1B5G 29 
A1B5G H19 H10 H 0 1 N N N N N N 8.867  14.727 19.775 -1.634 0.782  -1.250 H19 A1B5G 30 
A1B5G H18 H11 H 0 1 N N N N N N 8.106  16.270 20.292 -1.732 -0.963 -1.581 H18 A1B5G 31 
A1B5G H7  H12 H 0 1 N N N N N N 12.348 14.972 22.055 -1.966 -0.901 2.655  H7  A1B5G 32 
A1B5G H6  H13 H 0 1 N N N N N N 11.934 16.715 22.181 -1.317 0.731  2.940  H6  A1B5G 33 
A1B5G H5  H14 H 0 1 N N N N N N 11.640 14.821 19.857 -3.644 0.652  1.886  H5  A1B5G 34 
A1B5G H4  H15 H 0 1 N N N N N N 12.347 16.471 19.923 -2.437 1.607  0.988  H4  A1B5G 35 
A1B5G H   H16 H 0 1 N N N N N N 10.129 17.454 20.166 -3.060 -1.338 0.419  H   A1B5G 36 
A1B5G H2  H17 H 0 1 N N N N N N 10.747 15.504 16.609 -5.434 -0.108 0.820  H2  A1B5G 37 
A1B5G H3  H18 H 0 1 N N N N N N 11.241 14.795 18.110 -6.114 0.461  -0.607 H3  A1B5G 38 
A1B5G H16 H19 H 0 1 N N N N N N 10.144 10.525 22.164 2.016  3.629  -0.337 H16 A1B5G 39 
A1B5G H15 H20 H 0 1 N N N N N N 8.479  9.437  23.607 4.376  3.069  0.112  H15 A1B5G 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 
A1B5G N   C   SING N N 1  
A1B5G O   C   DOUB N N 2  
A1B5G C   C1  SING N N 3  
A1B5G C1  C2  SING N N 4  
A1B5G C2  C3  SING N N 5  
A1B5G C3  C4  SING N N 6  
A1B5G C4  O1  DOUB N N 7  
A1B5G N1  C4  SING N N 8  
A1B5G C5  N1  SING N N 9  
A1B5G C5  C6  SING N N 10 
A1B5G C6  C7  SING N N 11 
A1B5G C7  C8  SING N N 12 
A1B5G C8  C9  SING N N 13 
A1B5G C9  C10 SING Y N 14 
A1B5G C10 C11 DOUB Y N 15 
A1B5G C11 C12 SING Y N 16 
A1B5G C12 C13 DOUB Y N 17 
A1B5G C13 C14 SING Y N 18 
A1B5G C9  C14 DOUB Y N 19 
A1B5G C14 C5  SING N N 20 
A1B5G C15 N1  SING N N 21 
A1B5G C1  C15 SING N N 22 
A1B5G C5  H1  SING N N 23 
A1B5G C6  H8  SING N N 24 
A1B5G C6  H9  SING N N 25 
A1B5G C7  H10 SING N N 26 
A1B5G C7  H11 SING N N 27 
A1B5G C8  H12 SING N N 28 
A1B5G C8  H13 SING N N 29 
A1B5G C10 H14 SING N N 30 
A1B5G C13 H17 SING N N 31 
A1B5G C15 H19 SING N N 32 
A1B5G C15 H18 SING N N 33 
A1B5G C3  H7  SING N N 34 
A1B5G C3  H6  SING N N 35 
A1B5G C2  H5  SING N N 36 
A1B5G C2  H4  SING N N 37 
A1B5G C1  H   SING N N 38 
A1B5G N   H2  SING N N 39 
A1B5G N   H3  SING N N 40 
A1B5G C12 H16 SING N N 41 
A1B5G 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 
A1B5G SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)C1CCCc2ccccc12"                                                                                                    
A1B5G 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" 
A1B5G InChIKey         InChI                1.06    OUROYAJWZKVYSV-GXTWGEPZSA-N                                                                                                             
A1B5G SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@@H]1CCC(=O)N(C1)[C@@H]2CCCc3ccccc23"                                                                                          
A1B5G SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)[CH]2CCCc3ccccc23"                                                                                              
A1B5G SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CCC[C@H]2N3C[C@@H](CCC3=O)C(=O)N"                                                                                           
A1B5G 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 
A1B5G "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-6-oxo-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide"                 
A1B5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-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 
A1B5G "Create component" 2025-03-24 RCSB 
A1B5G "Initial release"  2025-04-02 RCSB 
# 
