data_A1B34
# 
_chem_comp.id                                    A1B34 
_chem_comp.name                                  "(3S)-1-[(1H-indol-4-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                     2025-03-21 
_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                        271.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B34 
_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        7I5N 
_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 
A1B34 N1  N1  N 0 1 N N N N N N 11.471 14.730 22.270 -0.651 -1.019 0.686  N1  A1B34 1  
A1B34 C4  C1  C 0 1 N N N N N N 12.722 14.925 22.761 -1.050 -2.119 0.046  C4  A1B34 2  
A1B34 C5  C2  C 0 1 N N N N N N 10.406 14.295 23.181 0.577  -1.094 1.481  C5  A1B34 3  
A1B34 C6  C3  C 0 1 Y N N N N N 10.229 12.791 23.277 1.758  -0.734 0.617  C6  A1B34 4  
A1B34 C7  C4  C 0 1 Y N N N N N 11.001 11.906 22.517 2.545  -1.717 0.086  C7  A1B34 5  
A1B34 C8  C5  C 0 1 Y N N N N N 10.912 10.524 22.676 3.634  -1.394 -0.712 C8  A1B34 6  
A1B34 C10 C6  C 0 1 Y N N N N N 9.256  10.836 24.359 3.151  0.938  -0.457 C10 A1B34 7  
A1B34 C13 C7  C 0 1 Y N N N N N 9.325  12.237 24.208 2.049  0.606  0.351  C13 A1B34 8  
A1B34 O1  O1  O 0 1 N N N N N N 12.977 14.824 23.956 -0.355 -3.110 0.122  O1  A1B34 9  
A1B34 C3  C8  C 0 1 N N N N N N 13.801 15.339 21.792 -2.313 -2.195 -0.763 C3  A1B34 10 
A1B34 C2  C9  C 0 1 N N N N N N 13.330 15.824 20.409 -2.803 -0.785 -1.097 C2  A1B34 11 
A1B34 C14 C10 C 0 1 N N N N N N 11.024 14.941 20.884 -1.357 0.255  0.640  C14 A1B34 12 
A1B34 C1  C11 C 0 1 N N S N N N 12.192 14.937 19.894 -2.806 0.046  0.193  C1  A1B34 13 
A1B34 C   C12 C 0 1 N N N N N N 11.720 15.365 18.512 -3.452 1.382  -0.068 C   A1B34 14 
A1B34 O   O2  O 0 1 N N N N N N 11.100 16.425 18.347 -2.822 2.404  0.106  O   A1B34 15 
A1B34 N   N2  N 0 1 N N N N N N 11.975 14.512 17.530 -4.729 1.442  -0.494 N   A1B34 16 
A1B34 C12 C13 C 0 1 Y N N N N N 8.397  12.807 25.146 1.433  1.878  0.738  C12 A1B34 17 
A1B34 C11 C14 C 0 1 Y N N N N N 7.815  11.769 25.800 2.161  2.854  0.173  C11 A1B34 18 
A1B34 N2  N3  N 0 1 Y N N N N N 8.327  10.576 25.344 3.192  2.312  -0.545 N2  A1B34 19 
A1B34 C9  C15 C 0 1 Y N N N N N 10.053 9.972  23.613 3.942  -0.079 -0.982 C9  A1B34 20 
A1B34 H8  H1  H 0 1 N N N N N N 10.637 14.678 24.186 0.513  -0.398 2.317  H8  A1B34 21 
A1B34 H9  H2  H 0 1 N N N N N N 9.458  14.730 22.832 0.702  -2.108 1.862  H9  A1B34 22 
A1B34 H10 H3  H 0 1 N N N N N N 11.687 12.306 21.785 2.317  -2.753 0.288  H10 A1B34 23 
A1B34 H11 H4  H 0 1 N N N N N N 11.520 9.876  22.062 4.247  -2.182 -1.124 H11 A1B34 24 
A1B34 H7  H5  H 0 1 N N N N N N 14.461 14.473 21.636 -2.118 -2.739 -1.687 H7  A1B34 25 
A1B34 H6  H6  H 0 1 N N N N N N 14.372 16.156 22.256 -3.079 -2.717 -0.189 H6  A1B34 26 
A1B34 H5  H7  H 0 1 N N N N N N 14.172 15.780 19.703 -2.136 -0.327 -1.827 H5  A1B34 27 
A1B34 H4  H8  H 0 1 N N N N N N 12.973 16.861 20.490 -3.813 -0.834 -1.504 H4  A1B34 28 
A1B34 H16 H9  H 0 1 N N N N N N 10.325 14.137 20.611 -1.354 0.705  1.633  H16 A1B34 29 
A1B34 H15 H10 H 0 1 N N N N N N 10.509 15.911 20.821 -0.853 0.922  -0.059 H15 A1B34 30 
A1B34 H   H11 H 0 1 N N N N N N 12.571 13.907 19.821 -3.359 -0.485 0.968  H   A1B34 31 
A1B34 H2  H12 H 0 1 N N N N N N 11.662 14.711 16.601 -5.233 0.625  -0.633 H2  A1B34 32 
A1B34 H3  H13 H 0 1 N N N N N N 12.480 13.670 17.718 -5.144 2.302  -0.662 H3  A1B34 33 
A1B34 H14 H14 H 0 1 N N N N N N 8.201  13.858 25.301 0.560  2.005  1.361  H14 A1B34 34 
A1B34 H13 H15 H 0 1 N N N N N N 7.060  11.866 26.566 1.962  3.911  0.271  H13 A1B34 35 
A1B34 H1  H16 H 0 1 N N N N N N 8.068  9.668  25.673 3.852  2.819  -1.042 H1  A1B34 36 
A1B34 H12 H17 H 0 1 N N N N N N 10.003 8.903  23.760 4.792  0.162  -1.604 H12 A1B34 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 
A1B34 N   C   SING N N 1  
A1B34 O   C   DOUB N N 2  
A1B34 C   C1  SING N N 3  
A1B34 C1  C2  SING N N 4  
A1B34 C2  C3  SING N N 5  
A1B34 C3  C4  SING N N 6  
A1B34 C4  O1  DOUB N N 7  
A1B34 N1  C4  SING N N 8  
A1B34 C5  N1  SING N N 9  
A1B34 C6  C5  SING N N 10 
A1B34 C6  C7  DOUB Y N 11 
A1B34 C7  C8  SING Y N 12 
A1B34 C8  C9  DOUB Y N 13 
A1B34 C9  C10 SING Y N 14 
A1B34 C10 N2  SING Y N 15 
A1B34 N2  C11 SING Y N 16 
A1B34 C11 C12 DOUB Y N 17 
A1B34 C12 C13 SING Y N 18 
A1B34 C13 C6  SING Y N 19 
A1B34 C10 C13 DOUB Y N 20 
A1B34 C14 N1  SING N N 21 
A1B34 C1  C14 SING N N 22 
A1B34 C5  H8  SING N N 23 
A1B34 C5  H9  SING N N 24 
A1B34 C7  H10 SING N N 25 
A1B34 C8  H11 SING N N 26 
A1B34 C3  H7  SING N N 27 
A1B34 C3  H6  SING N N 28 
A1B34 C2  H5  SING N N 29 
A1B34 C2  H4  SING N N 30 
A1B34 C14 H16 SING N N 31 
A1B34 C14 H15 SING N N 32 
A1B34 C1  H   SING N N 33 
A1B34 N   H2  SING N N 34 
A1B34 N   H3  SING N N 35 
A1B34 C12 H14 SING N N 36 
A1B34 C11 H13 SING N N 37 
A1B34 N2  H1  SING N N 38 
A1B34 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 
A1B34 SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2cccc3[NH]ccc23)C1"                                                                                            
A1B34 InChI            InChI                1.06    "InChI=1S/C15H17N3O2/c16-15(20)11-4-5-14(19)18(9-11)8-10-2-1-3-13-12(10)6-7-17-13/h1-3,6-7,11,17H,4-5,8-9H2,(H2,16,20)/t11-/m0/s1" 
A1B34 InChIKey         InChI                1.06    ZFXTXOZEQPVJKQ-NSHDSACASA-N                                                                                                        
A1B34 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc3[nH]ccc23"                                                                                        
A1B34 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)Cc2cccc3[nH]ccc23"                                                                                         
A1B34 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2cc[nH]c2c1)CN3C[C@H](CCC3=O)C(=O)N"                                                                                        
A1B34 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2cc[nH]c2c1)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 
A1B34 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1H-indol-4-yl)methyl]-6-oxopiperidine-3-carboxamide"                
A1B34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(1~{H}-indol-4-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 
A1B34 "Create component" 2025-03-21 RCSB 
A1B34 "Initial release"  2025-04-02 RCSB 
# 
