data_A1B1L
# 
_chem_comp.id                                    A1B1L 
_chem_comp.name                                  "(3S)-1-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_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                        315.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1L 
_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        7I3D 
_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 
A1B1L N1  N1  N 0 1 N N N N N N 9.168  15.687 21.629 2.362  0.558  -0.481 N1  A1B1L 1  
A1B1L C4  C1  C 0 1 N N N N N N 10.343 16.129 22.397 2.900  1.910  -0.686 C4  A1B1L 2  
A1B1L C5  C2  C 0 1 N N N N N N 8.329  14.706 22.012 1.054  0.371  -0.218 C5  A1B1L 3  
A1B1L C6  C3  C 0 1 N N N N N N 8.711  13.871 23.224 0.126  1.556  -0.132 C6  A1B1L 4  
A1B1L C7  C4  C 0 1 Y N N N N N 7.576  13.680 24.213 -1.271 1.079  0.171  C7  A1B1L 5  
A1B1L C8  C5  C 0 1 Y N N N N N 7.451  12.501 24.937 -1.687 0.951  1.483  C8  A1B1L 6  
A1B1L C10 C6  C 0 1 Y N N N N N 5.549  13.372 26.124 -3.836 0.206  0.726  C10 A1B1L 7  
A1B1L C13 C7  C 0 1 N N N N N N 4.606  15.642 25.629 -4.363 0.013  -1.716 C13 A1B1L 8  
A1B1L C15 C8  C 0 1 N N N N N N 3.437  14.000 27.160 -5.853 -0.874 0.062  C15 A1B1L 9  
A1B1L O2  O1  O 0 1 N N N N N N 2.606  13.839 28.054 -6.983 -1.236 0.314  O2  A1B1L 10 
A1B1L N2  N2  N 0 1 N N N N N N 4.545  13.233 27.084 -5.134 -0.235 1.003  N2  A1B1L 11 
A1B1L C9  C9  C 0 1 Y N N N N N 6.454  12.340 25.881 -2.967 0.515  1.764  C9  A1B1L 12 
A1B1L C14 C10 C 0 1 N N N N N N 3.282  15.056 26.102 -5.271 -1.144 -1.299 C14 A1B1L 13 
A1B1L C11 C11 C 0 1 Y N N N N N 5.640  14.566 25.399 -3.417 0.341  -0.591 C11 A1B1L 14 
A1B1L C12 C12 C 0 1 Y N N N N N 6.659  14.700 24.454 -2.136 0.777  -0.865 C12 A1B1L 15 
A1B1L O1  O2  O 0 1 N N N N N N 7.328  14.454 21.381 0.622  -0.750 -0.050 O1  A1B1L 16 
A1B1L C3  C13 C 0 1 N N N N N N 11.429 16.784 21.508 4.083  2.119  0.264  C3  A1B1L 17 
A1B1L C2  C14 C 0 1 N N N N N N 11.598 16.059 20.182 5.104  0.999  0.056  C2  A1B1L 18 
A1B1L C16 C15 C 0 1 N N N N N N 9.056  16.266 20.288 3.278  -0.588 -0.574 C16 A1B1L 19 
A1B1L C1  C16 C 0 1 N N S N N N 10.256 15.773 19.499 4.457  -0.350 0.380  C1  A1B1L 20 
A1B1L C   C17 C 0 1 N N N N N N 10.326 16.217 18.052 5.473  -1.449 0.206  C   A1B1L 21 
A1B1L O   O3  O 0 1 N N N N N N 9.740  17.230 17.663 6.603  -1.181 -0.143 O   A1B1L 22 
A1B1L N   N3  N 0 1 N N N N N N 11.128 15.502 17.296 5.126  -2.731 0.438  N   A1B1L 23 
A1B1L H8  H1  H 0 1 N N N N N N 10.782 15.256 22.902 3.236  2.016  -1.718 H8  A1B1L 24 
A1B1L H7  H2  H 0 1 N N N N N N 10.016 16.862 23.149 2.125  2.647  -0.477 H7  A1B1L 25 
A1B1L H10 H3  H 0 1 N N N N N N 9.038  12.881 22.875 0.462  2.223  0.662  H10 A1B1L 26 
A1B1L H9  H4  H 0 1 N N N N N N 9.543  14.370 23.742 0.131  2.091  -1.082 H9  A1B1L 27 
A1B1L H11 H5  H 0 1 N N N N N N 8.147  11.694 24.759 -1.010 1.191  2.290  H11 A1B1L 28 
A1B1L H14 H6  H 0 1 N N N N N N 4.981  16.340 26.393 -3.791 -0.274 -2.599 H14 A1B1L 29 
A1B1L H15 H7  H 0 1 N N N N N N 4.440  16.185 24.687 -4.971 0.888  -1.947 H15 A1B1L 30 
A1B1L H18 H8  H 0 1 N N N N N N 4.655  12.511 27.767 -5.518 -0.080 1.880  H18 A1B1L 31 
A1B1L H12 H9  H 0 1 N N N N N N 6.376  11.414 26.431 -3.291 0.414  2.789  H12 A1B1L 32 
A1B1L H16 H10 H 0 1 N N N N N N 2.667  15.871 26.511 -6.079 -1.249 -2.024 H16 A1B1L 33 
A1B1L H17 H11 H 0 1 N N N N N N 2.770  14.609 25.237 -4.692 -2.067 -1.269 H17 A1B1L 34 
A1B1L H13 H12 H 0 1 N N N N N N 6.738  15.620 23.894 -1.809 0.883  -1.889 H13 A1B1L 35 
A1B1L H5  H13 H 0 1 N N N N N N 12.388 16.765 22.047 4.551  3.082  0.056  H5  A1B1L 36 
A1B1L H6  H14 H 0 1 N N N N N N 11.142 17.827 21.308 3.729  2.103  1.295  H6  A1B1L 37 
A1B1L H4  H15 H 0 1 N N N N N N 12.113 15.104 20.364 5.439  1.001  -0.981 H4  A1B1L 38 
A1B1L H3  H16 H 0 1 N N N N N N 12.209 16.683 19.513 5.958  1.159  0.714  H3  A1B1L 39 
A1B1L H20 H17 H 0 1 N N N N N N 8.124  15.933 19.808 2.753  -1.500 -0.288 H20 A1B1L 40 
A1B1L H19 H18 H 0 1 N N N N N N 9.066  17.364 20.347 3.642  -0.682 -1.597 H19 A1B1L 41 
A1B1L H   H19 H 0 1 N N N N N N 10.166 14.677 19.472 4.100  -0.344 1.410  H   A1B1L 42 
A1B1L H1  H20 H 0 1 N N N N N N 11.292 15.770 16.347 4.222  -2.945 0.718  H1  A1B1L 43 
A1B1L H2  H21 H 0 1 N N N N N N 11.575 14.689 17.670 5.779  -3.439 0.326  H2  A1B1L 44 
# 
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 
A1B1L N   C   SING N N 1  
A1B1L O   C   DOUB N N 2  
A1B1L C   C1  SING N N 3  
A1B1L C1  C2  SING N N 4  
A1B1L C2  C3  SING N N 5  
A1B1L C3  C4  SING N N 6  
A1B1L C4  N1  SING N N 7  
A1B1L N1  C5  SING N N 8  
A1B1L O1  C5  DOUB N N 9  
A1B1L C5  C6  SING N N 10 
A1B1L C6  C7  SING N N 11 
A1B1L C7  C8  SING Y N 12 
A1B1L C8  C9  DOUB Y N 13 
A1B1L C9  C10 SING Y N 14 
A1B1L C10 C11 DOUB Y N 15 
A1B1L C12 C11 SING Y N 16 
A1B1L C7  C12 DOUB Y N 17 
A1B1L C11 C13 SING N N 18 
A1B1L C13 C14 SING N N 19 
A1B1L C14 C15 SING N N 20 
A1B1L C15 O2  DOUB N N 21 
A1B1L N2  C15 SING N N 22 
A1B1L C10 N2  SING N N 23 
A1B1L C16 N1  SING N N 24 
A1B1L C1  C16 SING N N 25 
A1B1L C4  H8  SING N N 26 
A1B1L C4  H7  SING N N 27 
A1B1L C6  H10 SING N N 28 
A1B1L C6  H9  SING N N 29 
A1B1L C8  H11 SING N N 30 
A1B1L C13 H14 SING N N 31 
A1B1L C13 H15 SING N N 32 
A1B1L N2  H18 SING N N 33 
A1B1L C9  H12 SING N N 34 
A1B1L C14 H16 SING N N 35 
A1B1L C14 H17 SING N N 36 
A1B1L C12 H13 SING N N 37 
A1B1L C3  H5  SING N N 38 
A1B1L C3  H6  SING N N 39 
A1B1L C2  H4  SING N N 40 
A1B1L C2  H3  SING N N 41 
A1B1L C16 H20 SING N N 42 
A1B1L C16 H19 SING N N 43 
A1B1L C1  H   SING N N 44 
A1B1L N   H1  SING N N 45 
A1B1L N   H2  SING N N 46 
# 
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 
A1B1L SMILES           ACDLabs              14.52   "O=C(Cc1ccc2NC(=O)CCc2c1)N1CCCC(C1)C(N)=O"                                                                                                             
A1B1L InChI            InChI                1.06    "InChI=1S/C17H21N3O3/c18-17(23)13-2-1-7-20(10-13)16(22)9-11-3-5-14-12(8-11)4-6-15(21)19-14/h3,5,8,13H,1-2,4,6-7,9-10H2,(H2,18,23)(H,19,21)/t13-/m0/s1" 
A1B1L InChIKey         InChI                1.06    HFCZUIHMPUCWLX-ZDUSSCGKSA-N                                                                                                                            
A1B1L SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccc3NC(=O)CCc3c2"                                                                                                         
A1B1L SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccc3NC(=O)CCc3c2"                                                                                                          
A1B1L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1CC(=O)N3CCC[C@@H](C3)C(=O)N)CCC(=O)N2"                                                                                                      
A1B1L SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1CC(=O)N3CCCC(C3)C(=O)N)CCC(=O)N2"                                                                                                           
# 
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 
A1B1L "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)acetyl]piperidine-3-carboxamide"                  
A1B1L "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)ethanoyl]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 
A1B1L "Create component" 2025-03-19 RCSB 
A1B1L "Initial release"  2025-04-02 RCSB 
# 
