data_A1B18
# 
_chem_comp.id                                    A1B18 
_chem_comp.name                                  "(3S)-1-[(1H-indol-6-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                     A1B18 
_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        7I3Y 
_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 
A1B18 N1  N1  N 0 1 N N N N N N 24.784 14.373 10.255 -1.049 -0.693 0.825  N1  A1B18 1  
A1B18 C4  C1  C 0 1 N N N N N N 23.560 14.472 9.665  -1.151 -1.831 0.138  C4  A1B18 2  
A1B18 C5  C2  C 0 1 N N N N N N 25.967 14.162 9.407  0.050  -0.566 1.785  C5  A1B18 3  
A1B18 C6  C3  C 0 1 Y N N N N N 26.199 12.711 9.065  1.255  0.019  1.095  C6  A1B18 4  
A1B18 C7  C4  C 0 1 Y N N N N N 25.447 11.710 9.666  1.428  1.396  1.064  C7  A1B18 5  
A1B18 C8  C5  C 0 1 Y N N N N N 25.684 10.371 9.402  2.514  1.946  0.444  C8  A1B18 6  
A1B18 C10 C6  C 0 1 Y N N N N N 27.209 8.752  8.016  4.704  1.357  -0.896 C10 A1B18 7  
A1B18 C13 C7  C 0 1 Y N N N N N 27.195 12.360 8.158  2.177  -0.818 0.505  C13 A1B18 8  
A1B18 O1  O1  O 0 1 N N N N N N 23.416 14.422 8.448  -0.307 -2.684 0.313  O1  A1B18 9  
A1B18 C3  C8  C 0 1 N N N N N N 22.363 14.668 10.558 -2.255 -2.113 -0.840 C3  A1B18 10 
A1B18 C2  C9  C 0 1 N N N N N N 22.683 15.093 11.983 -2.940 -0.805 -1.244 C2  A1B18 11 
A1B18 C14 C10 C 0 1 N N N N N N 25.086 14.502 11.688 -1.960 0.436  0.677  C14 A1B18 12 
A1B18 C1  C11 C 0 1 N N S N N N 23.838 14.261 12.542 -3.271 -0.019 0.030  C1  A1B18 13 
A1B18 C   C12 C 0 1 N N N N N N 24.085 14.612 13.999 -4.104 1.187  -0.322 C   A1B18 14 
A1B18 O   O2  O 0 1 N N N N N N 24.542 15.714 14.322 -3.699 2.300  -0.064 O   A1B18 15 
A1B18 N   N2  N 0 1 N N N N N N 23.763 13.680 14.879 -5.299 1.028  -0.924 N   A1B18 16 
A1B18 C12 C13 C 0 1 Y N N N N N 27.429 11.015 7.890  3.290  -0.280 -0.132 C12 A1B18 17 
A1B18 N2  N3  N 0 1 Y N N N N N 28.345 10.419 7.055  4.361  -0.834 -0.797 N2  A1B18 18 
A1B18 C11 C14 C 0 1 Y N N N N N 28.205 9.059  7.147  5.192  0.156  -1.245 C11 A1B18 19 
A1B18 C9  C15 C 0 1 Y N N N N N 26.690 9.991  8.512  3.458  1.116  -0.165 C9  A1B18 20 
A1B18 H9  H1  H 0 1 N N N N N N 25.832 14.725 8.472  -0.254 0.089  2.602  H9  A1B18 21 
A1B18 H8  H2  H 0 1 N N N N N N 26.852 14.542 9.939  0.301  -1.549 2.182  H8  A1B18 22 
A1B18 H10 H3  H 0 1 N N N N N N 24.660 11.981 10.354 0.698  2.038  1.535  H10 A1B18 23 
A1B18 H11 H4  H 0 1 N N N N N N 25.086 9.615  9.889  2.642  3.018  0.424  H11 A1B18 24 
A1B18 H12 H5  H 0 1 N N N N N N 26.872 7.761  8.283  5.147  2.318  -1.113 H12 A1B18 25 
A1B18 H14 H6  H 0 1 N N N N N N 27.780 13.124 7.667  2.035  -1.888 0.538  H14 A1B18 26 
A1B18 H7  H7  H 0 1 N N N N N N 21.811 13.717 10.602 -1.839 -2.592 -1.727 H7  A1B18 27 
A1B18 H6  H8  H 0 1 N N N N N N 21.725 15.442 10.107 -2.986 -2.777 -0.379 H6  A1B18 28 
A1B18 H5  H9  H 0 1 N N N N N N 21.793 14.947 12.613 -2.270 -0.219 -1.873 H5  A1B18 29 
A1B18 H4  H10 H 0 1 N N N N N N 22.966 16.156 11.989 -3.858 -1.025 -1.789 H4  A1B18 30 
A1B18 H16 H11 H 0 1 N N N N N N 25.855 13.764 11.960 -2.176 0.856  1.659  H16 A1B18 31 
A1B18 H15 H12 H 0 1 N N N N N N 25.465 15.516 11.885 -1.491 1.197  0.054  H15 A1B18 32 
A1B18 H   H13 H 0 1 N N N N N N 23.568 13.197 12.476 -3.822 -0.657 0.722  H   A1B18 33 
A1B18 H3  H14 H 0 1 N N N N N N 23.886 13.851 15.856 -5.623 0.137  -1.130 H3  A1B18 34 
A1B18 H2  H15 H 0 1 N N N N N N 23.396 12.803 14.567 -5.835 1.804  -1.151 H2  A1B18 35 
A1B18 H1  H16 H 0 1 N N N N N N 29.004 10.899 6.476  4.504  -1.784 -0.929 H1  A1B18 36 
A1B18 H13 H17 H 0 1 N N N N N N 28.800 8.337  6.607  6.106  -0.005 -1.798 H13 A1B18 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 
A1B18 N   C   SING N N 1  
A1B18 O   C   DOUB N N 2  
A1B18 C   C1  SING N N 3  
A1B18 C1  C2  SING N N 4  
A1B18 C2  C3  SING N N 5  
A1B18 C3  C4  SING N N 6  
A1B18 C4  O1  DOUB N N 7  
A1B18 N1  C4  SING N N 8  
A1B18 C5  N1  SING N N 9  
A1B18 C6  C5  SING N N 10 
A1B18 C6  C7  DOUB Y N 11 
A1B18 C7  C8  SING Y N 12 
A1B18 C8  C9  DOUB Y N 13 
A1B18 C9  C10 SING Y N 14 
A1B18 C10 C11 DOUB Y N 15 
A1B18 C11 N2  SING Y N 16 
A1B18 N2  C12 SING Y N 17 
A1B18 C9  C12 SING Y N 18 
A1B18 C12 C13 DOUB Y N 19 
A1B18 C13 C6  SING Y N 20 
A1B18 C14 N1  SING N N 21 
A1B18 C1  C14 SING N N 22 
A1B18 C5  H9  SING N N 23 
A1B18 C5  H8  SING N N 24 
A1B18 C7  H10 SING N N 25 
A1B18 C8  H11 SING N N 26 
A1B18 C10 H12 SING N N 27 
A1B18 C13 H14 SING N N 28 
A1B18 C3  H7  SING N N 29 
A1B18 C3  H6  SING N N 30 
A1B18 C2  H5  SING N N 31 
A1B18 C2  H4  SING N N 32 
A1B18 C14 H16 SING N N 33 
A1B18 C14 H15 SING N N 34 
A1B18 C1  H   SING N N 35 
A1B18 N   H3  SING N N 36 
A1B18 N   H2  SING N N 37 
A1B18 N2  H1  SING N N 38 
A1B18 C11 H13 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 
A1B18 SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2cc3[NH]ccc3cc2)C1"                                                                                            
A1B18 InChI            InChI                1.06    "InChI=1S/C15H17N3O2/c16-15(20)12-3-4-14(19)18(9-12)8-10-1-2-11-5-6-17-13(11)7-10/h1-2,5-7,12,17H,3-4,8-9H2,(H2,16,20)/t12-/m0/s1" 
A1B18 InChIKey         InChI                1.06    DJIPBZNZGHFGJT-LBPRGKRZSA-N                                                                                                        
A1B18 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)Cc2ccc3cc[nH]c3c2"                                                                                        
A1B18 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)Cc2ccc3cc[nH]c3c2"                                                                                         
A1B18 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc2c1cc[nH]2)CN3C[C@H](CCC3=O)C(=O)N"                                                                                        
A1B18 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc2c1cc[nH]2)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 
A1B18 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1H-indol-6-yl)methyl]-6-oxopiperidine-3-carboxamide"                
A1B18 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(1~{H}-indol-6-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 
A1B18 "Create component" 2025-03-21 RCSB 
A1B18 "Initial release"  2025-04-02 RCSB 
# 
