data_A1B39
# 
_chem_comp.id                                    A1B39 
_chem_comp.name                                  "(3S)-1-[(1H-indol-5-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                     A1B39 
_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        7I5U 
_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 
A1B39 N1  N1  N 0 1 N N N N N N 24.867 14.209 10.227 -1.059 -0.709 0.819  N1  A1B39 1  
A1B39 C4  C1  C 0 1 N N N N N N 23.647 14.328 9.638  -1.171 -1.840 0.122  C4  A1B39 2  
A1B39 C5  C2  C 0 1 N N N N N N 26.049 13.950 9.386  0.041  -0.601 1.781  C5  A1B39 3  
A1B39 C6  C3  C 0 1 Y N N N N N 26.315 12.484 9.120  1.252  -0.021 1.096  C6  A1B39 4  
A1B39 C7  C4  C 0 1 Y N N N N N 25.513 11.490 9.684  1.439  1.354  1.077  C7  A1B39 5  
A1B39 C8  C5  C 0 1 Y N N N N N 25.773 10.139 9.487  2.539  1.905  0.457  C8  A1B39 6  
A1B39 C10 C6  C 0 1 Y N N N N N 28.447 8.729  7.527  5.195  0.126  -1.242 C10 A1B39 7  
A1B39 C13 C7  C 0 1 Y N N N N N 27.378 12.106 8.302  2.159  -0.854 0.504  C13 A1B39 8  
A1B39 O1  O1  O 0 1 N N N N N N 23.504 14.294 8.423  -0.335 -2.703 0.289  O1  A1B39 9  
A1B39 C3  C8  C 0 1 N N N N N N 22.444 14.519 10.530 -2.277 -2.103 -0.859 C3  A1B39 10 
A1B39 C2  C9  C 0 1 N N N N N N 22.786 15.067 11.911 -2.950 -0.785 -1.251 C2  A1B39 11 
A1B39 C14 C10 C 0 1 N N N N N N 25.162 14.366 11.659 -1.959 0.429  0.681  C14 A1B39 12 
A1B39 C1  C11 C 0 1 N N S N N N 23.897 14.199 12.506 -3.274 -0.007 0.030  C1  A1B39 13 
A1B39 C   C12 C 0 1 N N N N N N 24.162 14.580 13.952 -4.095 1.210  -0.312 C   A1B39 14 
A1B39 O   O2  O 0 1 N N N N N N 24.641 15.679 14.245 -3.679 2.317  -0.044 O   A1B39 15 
A1B39 N   N2  N 0 1 N N N N N N 23.841 13.673 14.863 -5.292 1.067  -0.916 N   A1B39 16 
A1B39 C12 C13 C 0 1 Y N N N N N 27.659 10.762 8.063  3.281  -0.317 -0.131 C12 A1B39 17 
A1B39 C9  C14 C 0 1 Y N N N N N 26.858 9.790  8.687  3.473  1.077  -0.157 C9  A1B39 18 
A1B39 C11 C15 C 0 1 Y N N N N N 28.660 10.050 7.314  4.421  -0.896 -0.845 C11 A1B39 19 
A1B39 N2  N3  N 0 1 Y N N N N N 27.364 8.557  8.353  4.644  1.312  -0.841 N2  A1B39 20 
A1B39 H9  H1  H 0 1 N N N N N N 25.901 14.454 8.420  -0.258 0.049  2.603  H9  A1B39 21 
A1B39 H8  H2  H 0 1 N N N N N N 26.930 14.374 9.890  0.282  -1.591 2.169  H8  A1B39 22 
A1B39 H10 H3  H 0 1 N N N N N N 24.667 11.779 10.290 0.715  1.999  1.554  H10 A1B39 23 
A1B39 H11 H4  H 0 1 N N N N N N 25.151 9.382  9.941  2.676  2.976  0.447  H11 A1B39 24 
A1B39 H12 H5  H 0 1 N N N N N N 29.041 7.930  7.109  6.117  0.026  -1.797 H12 A1B39 25 
A1B39 H14 H6  H 0 1 N N N N N N 27.994 12.867 7.846  2.009  -1.923 0.526  H14 A1B39 26 
A1B39 H7  H7  H 0 1 N N N N N N 21.947 13.546 10.656 -1.865 -2.578 -1.750 H7  A1B39 27 
A1B39 H6  H8  H 0 1 N N N N N N 21.755 15.222 10.038 -3.015 -2.763 -0.405 H6  A1B39 28 
A1B39 H5  H9  H 0 1 N N N N N N 21.897 15.029 12.558 -2.274 -0.199 -1.875 H5  A1B39 29 
A1B39 H4  H10 H 0 1 N N N N N N 23.132 16.107 11.824 -3.869 -0.991 -1.799 H4  A1B39 30 
A1B39 H16 H11 H 0 1 N N N N N N 25.898 13.606 11.959 -2.171 0.843  1.667  H16 A1B39 31 
A1B39 H15 H12 H 0 1 N N N N N N 25.580 15.369 11.832 -1.483 1.192  0.065  H15 A1B39 32 
A1B39 H   H13 H 0 1 N N N N N N 23.582 13.146 12.467 -3.831 -0.646 0.715  H   A1B39 33 
A1B39 H3  H14 H 0 1 N N N N N N 23.985 13.867 15.834 -5.624 0.182  -1.131 H3  A1B39 34 
A1B39 H2  H15 H 0 1 N N N N N N 23.455 12.795 14.580 -5.820 1.850  -1.136 H2  A1B39 35 
A1B39 H13 H16 H 0 1 N N N N N N 29.434 10.486 6.699  4.603  -1.946 -1.020 H13 A1B39 36 
A1B39 H1  H17 H 0 1 N N N N N N 27.002 7.677  8.661  5.025  2.188  -1.009 H1  A1B39 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 
A1B39 N   C   SING N N 1  
A1B39 O   C   DOUB N N 2  
A1B39 C   C1  SING N N 3  
A1B39 C1  C2  SING N N 4  
A1B39 C2  C3  SING N N 5  
A1B39 C3  C4  SING N N 6  
A1B39 C4  O1  DOUB N N 7  
A1B39 N1  C4  SING N N 8  
A1B39 C5  N1  SING N N 9  
A1B39 C6  C5  SING N N 10 
A1B39 C6  C7  DOUB Y N 11 
A1B39 C7  C8  SING Y N 12 
A1B39 C8  C9  DOUB Y N 13 
A1B39 C9  N2  SING Y N 14 
A1B39 N2  C10 SING Y N 15 
A1B39 C10 C11 DOUB Y N 16 
A1B39 C11 C12 SING Y N 17 
A1B39 C9  C12 SING Y N 18 
A1B39 C12 C13 DOUB Y N 19 
A1B39 C13 C6  SING Y N 20 
A1B39 C14 N1  SING N N 21 
A1B39 C1  C14 SING N N 22 
A1B39 C5  H9  SING N N 23 
A1B39 C5  H8  SING N N 24 
A1B39 C7  H10 SING N N 25 
A1B39 C8  H11 SING N N 26 
A1B39 C10 H12 SING N N 27 
A1B39 C13 H14 SING N N 28 
A1B39 C3  H7  SING N N 29 
A1B39 C3  H6  SING N N 30 
A1B39 C2  H5  SING N N 31 
A1B39 C2  H4  SING N N 32 
A1B39 C14 H16 SING N N 33 
A1B39 C14 H15 SING N N 34 
A1B39 C1  H   SING N N 35 
A1B39 N   H3  SING N N 36 
A1B39 N   H2  SING N N 37 
A1B39 C11 H13 SING N N 38 
A1B39 N2  H1  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 
A1B39 SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2cc3cc[NH]c3cc2)C1"                                                                                            
A1B39 InChI            InChI                1.06    "InChI=1S/C15H17N3O2/c16-15(20)12-2-4-14(19)18(9-12)8-10-1-3-13-11(7-10)5-6-17-13/h1,3,5-7,12,17H,2,4,8-9H2,(H2,16,20)/t12-/m0/s1" 
A1B39 InChIKey         InChI                1.06    RHJKYYVBPJDBPQ-LBPRGKRZSA-N                                                                                                        
A1B39 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)Cc2ccc3[nH]ccc3c2"                                                                                        
A1B39 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)Cc2ccc3[nH]ccc3c2"                                                                                         
A1B39 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc[nH]2)cc1CN3C[C@H](CCC3=O)C(=O)N"                                                                                        
A1B39 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc[nH]2)cc1CN3CC(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 
A1B39 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide"                
A1B39 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(1~{H}-indol-5-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 
A1B39 "Create component" 2025-03-21 RCSB 
A1B39 "Initial release"  2025-04-02 RCSB 
# 
