data_A1BQV
# 
_chem_comp.id                                    A1BQV 
_chem_comp.name                                  "(3S)-1-[(1H-indol-7-yl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        271.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQV 
_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        7HZ7 
_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 
A1BQV N1  N1  N 0 1 N N N N N N 10.724 13.601 22.665 -0.627 -1.013 0.686  N1  A1BQV 1  
A1BQV C4  C1  C 0 1 N N N N N N 11.912 13.875 23.257 -1.017 -2.121 0.054  C4  A1BQV 2  
A1BQV C5  C2  C 0 1 N N N N N N 9.603  13.143 23.491 0.604  -1.071 1.478  C5  A1BQV 3  
A1BQV C6  C3  C 0 1 Y N N N N N 9.539  11.636 23.617 1.778  -0.703 0.608  C6  A1BQV 4  
A1BQV C7  C4  C 0 1 Y N N N N N 10.375 10.804 22.871 2.580  -1.689 0.076  C7  A1BQV 5  
A1BQV C8  C5  C 0 1 Y N N N N N 10.295 9.420  22.973 3.664  -1.364 -0.727 C8  A1BQV 6  
A1BQV C10 C6  C 0 1 Y N N N N N 8.519  9.618  24.598 3.153  0.957  -0.481 C10 A1BQV 7  
A1BQV C13 C7  C 0 1 Y N N N N N 8.633  11.020 24.491 2.053  0.633  0.334  C13 A1BQV 8  
A1BQV O1  O1  O 0 1 N N N N N N 12.108 13.689 24.445 -0.312 -3.105 0.133  O1  A1BQV 9  
A1BQV C3  C8  C 0 1 N N N N N N 12.992 14.497 22.404 -2.281 -2.215 -0.751 C3  A1BQV 10 
A1BQV C2  C9  C 0 1 N N N N N N 12.557 14.967 21.010 -2.787 -0.812 -1.092 C2  A1BQV 11 
A1BQV C14 C10 C 0 1 N N N N N N 10.386 13.796 21.248 -1.347 0.253  0.634  C14 A1BQV 12 
A1BQV C1  C11 C 0 1 N N S N N N 11.632 13.921 20.360 -2.795 0.026  0.192  C1  A1BQV 13 
A1BQV C   C12 C 0 1 N N N N N N 11.271 14.298 18.931 -3.455 1.355  -0.075 C   A1BQV 14 
A1BQV O   O2  O 0 1 N N N N N N 11.480 13.524 17.999 -2.836 2.384  0.091  O   A1BQV 15 
A1BQV N   N2  N 0 1 N N N N N N 10.681 15.468 18.759 -4.734 1.399  -0.497 N   A1BQV 16 
A1BQV N2  N3  N 0 1 Y N N N N N 7.741  11.581 25.375 1.455  1.818  0.700  N2  A1BQV 17 
A1BQV C12 C13 C 0 1 Y N N N N N 7.061  10.572 26.012 2.133  2.871  0.149  C12 A1BQV 18 
A1BQV C11 C14 C 0 1 Y N N N N N 7.493  9.366  25.568 3.169  2.419  -0.576 C11 A1BQV 19 
A1BQV C9  C15 C 0 1 Y N N N N N 9.372  8.826  23.820 3.955  -0.058 -1.005 C9  A1BQV 20 
A1BQV H8  H1  H 0 1 N N N N N N 9.709  13.575 24.497 0.535  -0.370 2.309  H8  A1BQV 21 
A1BQV H9  H2  H 0 1 N N N N N N 8.666  13.497 23.037 0.740  -2.081 1.864  H9  A1BQV 22 
A1BQV H10 H3  H 0 1 N N N N N N 11.099 11.244 22.201 2.362  -2.726 0.286  H10 A1BQV 23 
A1BQV H11 H4  H 0 1 N N N N N N 10.958 8.801  22.387 4.283  -2.149 -1.136 H11 A1BQV 24 
A1BQV H7  H5  H 0 1 N N N N N N 13.790 13.751 22.274 -2.084 -2.763 -1.672 H7  A1BQV 25 
A1BQV H6  H6  H 0 1 N N N N N N 13.389 15.369 22.945 -3.040 -2.742 -0.172 H6  A1BQV 26 
A1BQV H5  H7  H 0 1 N N N N N N 13.447 15.106 20.379 -2.126 -0.351 -1.826 H5  A1BQV 27 
A1BQV H4  H8  H 0 1 N N N N N N 12.019 15.922 21.100 -3.798 -0.874 -1.496 H4  A1BQV 28 
A1BQV H16 H9  H 0 1 N N N N N N 9.793  12.936 20.905 -1.346 0.709  1.624  H16 A1BQV 29 
A1BQV H15 H10 H 0 1 N N N N N N 9.789  14.715 21.151 -0.851 0.921  -0.071 H15 A1BQV 30 
A1BQV H   H11 H 0 1 N N N N N N 12.153 12.952 20.349 -3.340 -0.505 0.973  H   A1BQV 31 
A1BQV H2  H12 H 0 1 N N N N N N 10.387 15.750 17.846 -5.230 0.576  -0.630 H2  A1BQV 32 
A1BQV H3  H13 H 0 1 N N N N N N 10.528 16.071 19.542 -5.159 2.254  -0.669 H3  A1BQV 33 
A1BQV H1  H14 H 0 1 N N N N N N 7.610  12.560 25.528 0.669  1.895  1.263  H1  A1BQV 34 
A1BQV H14 H15 H 0 1 N N N N N N 6.294  10.718 26.758 1.873  3.911  0.277  H14 A1BQV 35 
A1BQV H13 H16 H 0 1 N N N N N N 7.133  8.398  25.885 3.880  3.019  -1.124 H13 A1BQV 36 
A1BQV H12 H17 H 0 1 N N N N N N 9.311  7.749  23.880 4.801  0.188  -1.630 H12 A1BQV 37 
# 
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 
A1BQV N   C   SING N N 1  
A1BQV O   C   DOUB N N 2  
A1BQV C   C1  SING N N 3  
A1BQV C1  C2  SING N N 4  
A1BQV C2  C3  SING N N 5  
A1BQV C3  C4  SING N N 6  
A1BQV C4  O1  DOUB N N 7  
A1BQV N1  C4  SING N N 8  
A1BQV C5  N1  SING N N 9  
A1BQV C6  C5  SING N N 10 
A1BQV C6  C7  DOUB Y N 11 
A1BQV C7  C8  SING Y N 12 
A1BQV C8  C9  DOUB Y N 13 
A1BQV C9  C10 SING Y N 14 
A1BQV C10 C11 SING Y N 15 
A1BQV C11 C12 DOUB Y N 16 
A1BQV C12 N2  SING Y N 17 
A1BQV N2  C13 SING Y N 18 
A1BQV C13 C6  SING Y N 19 
A1BQV C10 C13 DOUB Y N 20 
A1BQV C14 N1  SING N N 21 
A1BQV C1  C14 SING N N 22 
A1BQV C5  H8  SING N N 23 
A1BQV C5  H9  SING N N 24 
A1BQV C7  H10 SING N N 25 
A1BQV C8  H11 SING N N 26 
A1BQV C3  H7  SING N N 27 
A1BQV C3  H6  SING N N 28 
A1BQV C2  H5  SING N N 29 
A1BQV C2  H4  SING N N 30 
A1BQV C14 H16 SING N N 31 
A1BQV C14 H15 SING N N 32 
A1BQV C1  H   SING N N 33 
A1BQV N   H2  SING N N 34 
A1BQV N   H3  SING N N 35 
A1BQV N2  H1  SING N N 36 
A1BQV C12 H14 SING N N 37 
A1BQV C11 H13 SING N N 38 
A1BQV C9  H12 SING N N 39 
# 
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 
A1BQV SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2cccc3cc[NH]c23)C1"                                                                                            
A1BQV InChI            InChI                1.06    "InChI=1S/C15H17N3O2/c16-15(20)12-4-5-13(19)18(9-12)8-11-3-1-2-10-6-7-17-14(10)11/h1-3,6-7,12,17H,4-5,8-9H2,(H2,16,20)/t12-/m0/s1" 
A1BQV InChIKey         InChI                1.06    RWCNWFREGHVLHP-LBPRGKRZSA-N                                                                                                        
A1BQV SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc3cc[nH]c23"                                                                                        
A1BQV SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)Cc2cccc3cc[nH]c23"                                                                                         
A1BQV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2cc[nH]c2c(c1)CN3C[C@H](CCC3=O)C(=O)N"                                                                                        
A1BQV SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2cc[nH]c2c(c1)CN3CC(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 
A1BQV "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1H-indol-7-yl)methyl]-6-oxopiperidine-3-carboxamide"                
A1BQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(1~{H}-indol-7-ylmethyl)-6-oxidanylidene-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 
A1BQV "Create component" 2025-01-13 RCSB 
A1BQV "Initial release"  2025-02-26 RCSB 
# 
