data_A1BXL
# 
_chem_comp.id                                    A1BXL 
_chem_comp.name                                  "N-(quinolin-8-yl)piperidine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-20 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        255.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXL 
_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        7I1S 
_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 
A1BXL N1  N1  N 0 1 N N N N N N -8.273  4.167 -14.450 0.151  0.042  0.445  N1  A1BXL 1  
A1BXL N3  N2  N 0 1 N N N N N N -8.306  2.526 -9.739  5.205  0.832  -0.471 N3  A1BXL 2  
A1BXL C4  C1  C 0 1 Y N N N N N -9.882  3.918 -17.799 -2.512 -2.465 -0.006 C4  A1BXL 3  
A1BXL C5  C2  C 0 1 Y N N N N N -8.863  4.310 -18.618 -3.625 -1.691 -0.142 C5  A1BXL 4  
A1BXL C6  C3  C 0 1 Y N N N N N -7.613  4.676 -18.076 -3.515 -0.292 -0.088 C6  A1BXL 5  
A1BXL C7  C4  C 0 1 Y N N N N N -6.534  5.082 -18.888 -4.646 0.535  -0.225 C7  A1BXL 6  
A1BXL C8  C5  C 0 1 Y N N N N N -5.349  5.408 -18.303 -4.466 1.888  -0.162 C8  A1BXL 7  
A1BXL C10 C6  C 0 1 Y N N N N N -7.422  4.626 -16.676 -2.247 0.307  0.108  C10 A1BXL 8  
A1BXL C13 C7  C 0 1 N N N N N N -6.884  2.516 -10.100 5.080  -0.463 0.210  C13 A1BXL 9  
A1BXL C15 C8  C 0 1 N N N N N N -8.582  4.106 -11.620 2.803  1.264  -0.262 C15 A1BXL 10 
A1BXL O1  O1  O 0 1 N N N N N N -6.790  2.465 -14.370 1.157  -1.707 -0.479 O1  A1BXL 11 
A1BXL C1  C9  C 0 1 N N N N N N -7.618  3.167 -13.810 1.258  -0.644 0.098  C1  A1BXL 12 
A1BXL C2  C10 C 0 1 Y N N N N N -8.508  4.215 -15.835 -1.112 -0.522 0.245  C2  A1BXL 13 
A1BXL C3  C11 C 0 1 Y N N N N N -9.708  3.864 -16.408 -1.260 -1.890 0.193  C3  A1BXL 14 
A1BXL C9  C12 C 0 1 Y N N N N N -5.243  5.332 -16.900 -3.190 2.411  0.033  C9  A1BXL 15 
A1BXL N2  N3  N 0 1 Y N N N N N -6.227  4.959 -16.100 -2.139 1.637  0.160  N2  A1BXL 16 
A1BXL C11 C13 C 0 1 N N N N N N -7.968  2.909 -12.351 2.621  -0.092 0.427  C11 A1BXL 17 
A1BXL C12 C14 C 0 1 N N N N N N -6.712  2.443 -11.604 3.699  -1.058 -0.072 C12 A1BXL 18 
A1BXL C14 C15 C 0 1 N N N N N N -8.980  3.749 -10.200 4.211  1.791  0.025  C14 A1BXL 19 
A1BXL H1  H1  H 0 1 N N N N N N -8.614  4.926 -13.896 0.231  0.925  0.837  H1  A1BXL 20 
A1BXL H13 H2  H 0 1 N N N N N N -8.751  1.734 -10.157 6.140  1.200  -0.379 H13 A1BXL 21 
A1BXL H3  H4  H 0 1 N N N N N N -10.835 3.646 -18.228 -2.604 -3.540 -0.048 H3  A1BXL 22 
A1BXL H4  H5  H 0 1 N N N N N N -9.014  4.340 -19.687 -4.589 -2.153 -0.292 H4  A1BXL 23 
A1BXL H5  H6  H 0 1 N N N N N N -6.646  5.134 -19.961 -5.628 0.113  -0.376 H5  A1BXL 24 
A1BXL H6  H7  H 0 1 N N N N N N -4.506  5.719 -18.903 -5.312 2.551  -0.264 H6  A1BXL 25 
A1BXL H12 H8  H 0 1 N N N N N N -6.401  1.642 -9.639  5.850  -1.142 -0.157 H12 A1BXL 26 
A1BXL H11 H9  H 0 1 N N N N N N -6.411  3.436 -9.727  5.202  -0.322 1.284  H11 A1BXL 27 
A1BXL H16 H10 H 0 1 N N N N N N -9.476  4.439 -12.168 2.671  1.146  -1.337 H16 A1BXL 28 
A1BXL H17 H11 H 0 1 N N N N N N -7.845  4.922 -11.590 2.065  1.968  0.120  H17 A1BXL 29 
A1BXL H2  H12 H 0 1 N N N N N N -10.526 3.543 -15.780 -0.394 -2.525 0.308  H2  A1BXL 30 
A1BXL H7  H13 H 0 1 N N N N N N -4.297  5.595 -16.449 -3.062 3.482  0.080  H7  A1BXL 31 
A1BXL H8  H14 H 0 1 N N N N N N -8.699  2.087 -12.320 2.714  0.032  1.506  H8  A1BXL 32 
A1BXL H9  H15 H 0 1 N N N N N N -6.497  1.402 -11.886 3.581  -1.212 -1.145 H9  A1BXL 33 
A1BXL H10 H16 H 0 1 N N N N N N -5.867  3.084 -11.896 3.601  -2.012 0.446  H10 A1BXL 34 
A1BXL H14 H17 H 0 1 N N N N N N -10.068 3.592 -10.163 4.337  1.922  1.100  H14 A1BXL 35 
A1BXL H15 H18 H 0 1 N N N N N N -8.707  4.580 -9.533  4.348  2.750  -0.475 H15 A1BXL 36 
# 
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 
A1BXL O1  C1  DOUB N N 1  
A1BXL C1  N1  SING N N 2  
A1BXL N1  C2  SING N N 3  
A1BXL C2  C3  DOUB Y N 4  
A1BXL C3  C4  SING Y N 5  
A1BXL C4  C5  DOUB Y N 6  
A1BXL C5  C6  SING Y N 7  
A1BXL C6  C7  DOUB Y N 8  
A1BXL C7  C8  SING Y N 9  
A1BXL C8  C9  DOUB Y N 10 
A1BXL C9  N2  SING Y N 11 
A1BXL N2  C10 DOUB Y N 12 
A1BXL C1  C11 SING N N 13 
A1BXL C11 C12 SING N N 14 
A1BXL C12 C13 SING N N 15 
A1BXL C13 N3  SING N N 16 
A1BXL N3  C14 SING N N 17 
A1BXL C14 C15 SING N N 18 
A1BXL C2  C10 SING Y N 19 
A1BXL C11 C15 SING N N 20 
A1BXL C6  C10 SING Y N 21 
A1BXL N1  H1  SING N N 22 
A1BXL N3  H13 SING N N 23 
A1BXL C4  H3  SING N N 24 
A1BXL C5  H4  SING N N 25 
A1BXL C7  H5  SING N N 26 
A1BXL C8  H6  SING N N 27 
A1BXL C13 H12 SING N N 28 
A1BXL C13 H11 SING N N 29 
A1BXL C15 H16 SING N N 30 
A1BXL C15 H17 SING N N 31 
A1BXL C3  H2  SING N N 32 
A1BXL C9  H7  SING N N 33 
A1BXL C11 H8  SING N N 34 
A1BXL C12 H9  SING N N 35 
A1BXL C12 H10 SING N N 36 
A1BXL C14 H14 SING N N 37 
A1BXL C14 H15 SING N N 38 
# 
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 
A1BXL SMILES           ACDLabs              14.52   "O=C(Nc1cccc2cccnc21)C1CCNCC1"                                                                                    
A1BXL InChI            InChI                1.06    "InChI=1S/C15H17N3O/c19-15(12-6-9-16-10-7-12)18-13-5-1-3-11-4-2-8-17-14(11)13/h1-5,8,12,16H,6-7,9-10H2,(H,18,19)" 
A1BXL InChIKey         InChI                1.06    SKJCEUNRNVCDAV-UHFFFAOYSA-N                                                                                       
A1BXL SMILES_CANONICAL CACTVS               3.385   "O=C(Nc1cccc2cccnc12)C3CCNCC3"                                                                                    
A1BXL SMILES           CACTVS               3.385   "O=C(Nc1cccc2cccnc12)C3CCNCC3"                                                                                    
A1BXL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2cccnc2c(c1)NC(=O)C3CCNCC3"                                                                                  
A1BXL SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2cccnc2c(c1)NC(=O)C3CCNCC3"                                                                                  
# 
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 
A1BXL "SYSTEMATIC NAME" ACDLabs              14.52   "N-(quinolin-8-yl)piperidine-4-carboxamide"  
A1BXL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-quinolin-8-ylpiperidine-4-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 
A1BXL "Create component" 2025-02-20 RCSB 
A1BXL "Initial release"  2025-03-05 RCSB 
# 
