data_A1B10
# 
_chem_comp.id                                    A1B10 
_chem_comp.name                                  "(3S)-1-[(2R)-2-(1,2-benzoxazol-3-yl)propanoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_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                        301.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B10 
_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        7I3K 
_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 
A1B10 N1  N1  N 0 1 N N N N N N 11.028 13.807 18.108 4.730  -2.536 0.360  N1  A1B10 1  
A1B10 C4  C1  C 0 1 N N N N N N 12.340 14.309 22.590 3.324  1.395  1.807  C4  A1B10 2  
A1B10 C5  C2  C 0 1 N N N N N N 12.209 14.833 21.165 4.115  0.316  1.064  C5  A1B10 3  
A1B10 C6  C3  C 0 1 N N S N N N 10.977 14.244 20.482 3.146  -0.635 0.358  C6  A1B10 4  
A1B10 C7  C4  C 0 1 N N N N N N 10.880 14.729 19.044 3.926  -1.716 -0.346 C7  A1B10 5  
A1B10 C8  C5  C 0 1 N N N N N N 9.796  14.678 21.353 2.321  0.150  -0.666 C8  A1B10 6  
A1B10 C10 C6  C 0 1 Y N N N N N 8.114  9.468  24.726 -4.018 0.023  0.216  C10 A1B10 7  
A1B10 C13 C7  C 0 1 Y N N N N N 10.408 9.067  23.295 -3.495 -2.678 0.578  C13 A1B10 8  
A1B10 C15 C8  C 0 1 Y N N N N N 8.827  10.574 24.299 -2.747 -0.502 -0.069 C15 A1B10 9  
A1B10 O1  O1  O 0 1 N N N N N N 10.692 15.919 18.784 3.829  -1.848 -1.548 O1  A1B10 10 
A1B10 C3  C9  C 0 1 N N N N N N 11.082 14.565 23.384 2.501  2.203  0.799  C3  A1B10 11 
A1B10 N   N2  N 0 1 N N N N N N 9.890  14.073 22.684 1.671  1.278  0.015  N   A1B10 12 
A1B10 C2  C10 C 0 1 N N N N N N 8.928  13.157 22.966 0.339  1.460  -0.077 C2  A1B10 13 
A1B10 O   O2  O 0 1 N N N N N N 8.552  12.380 22.120 -0.197 2.349  0.550  O   A1B10 14 
A1B10 C1  C11 C 0 1 N N R N N N 8.221  13.143 24.311 -0.485 0.560  -0.961 C1  A1B10 15 
A1B10 C   C12 C 0 1 N N N N N N 9.076  13.697 25.444 -0.362 1.020  -2.415 C   A1B10 16 
A1B10 C9  C13 C 0 1 Y N N N N N 7.954  11.689 24.647 -1.929 0.623  -0.534 C9  A1B10 17 
A1B10 O2  O3  O 0 1 Y N N N N N 6.949  9.853  25.306 -3.973 1.343  -0.059 O2  A1B10 18 
A1B10 N2  N3  N 0 1 Y N N N N N 6.881  11.283 25.230 -2.678 1.682  -0.512 N2  A1B10 19 
A1B10 C14 C14 C 0 1 Y N N N N N 9.997  10.362 23.574 -2.498 -1.863 0.119  C14 A1B10 20 
A1B10 C12 C15 C 0 1 Y N N N N N 9.675  7.982  23.743 -4.752 -2.163 0.861  C12 A1B10 21 
A1B10 C11 C16 C 0 1 Y N N N N N 8.513  8.173  24.472 -5.017 -0.822 0.682  C11 A1B10 22 
A1B10 H12 H1  H 0 1 N N N N N N 10.989 14.064 17.142 4.807  -2.430 1.321  H12 A1B10 23 
A1B10 H11 H2  H 0 1 N N N N N N 11.179 12.853 18.366 5.228  -3.234 -0.093 H11 A1B10 24 
A1B10 H7  H3  H 0 1 N N N N N N 13.184 14.815 23.082 2.655  0.924  2.528  H7  A1B10 25 
A1B10 H8  H4  H 0 1 N N N N N N 12.530 13.226 22.558 4.014  2.058  2.329  H8  A1B10 26 
A1B10 H9  H5  H 0 1 N N N N N N 12.118 15.929 21.191 4.765  0.786  0.326  H9  A1B10 27 
A1B10 H10 H6  H 0 1 N N N N N N 13.106 14.553 20.594 4.721  -0.245 1.776  H10 A1B10 28 
A1B10 H1  H7  H 0 1 N N N N N N 11.048 13.146 20.491 2.480  -1.087 1.093  H1  A1B10 29 
A1B10 H13 H8  H 0 1 N N N N N N 9.803  15.774 21.452 2.976  0.527  -1.452 H13 A1B10 30 
A1B10 H14 H9  H 0 1 N N N N N N 8.858  14.359 20.876 1.564  -0.501 -1.103 H14 A1B10 31 
A1B10 H17 H10 H 0 1 N N N N N N 11.309 8.904  22.722 -3.302 -3.730 0.723  H17 A1B10 32 
A1B10 H5  H11 H 0 1 N N N N N N 10.978 15.648 23.548 1.860  2.907  1.331  H5  A1B10 33 
A1B10 H6  H12 H 0 1 N N N N N N 11.162 14.053 24.354 3.171  2.749  0.134  H6  A1B10 34 
A1B10 H   H13 H 0 1 N N N N N N 7.273  13.698 24.247 -0.125 -0.465 -0.872 H   A1B10 35 
A1B10 H2  H14 H 0 1 N N N N N N 8.508  13.659 26.385 -0.684 2.058  -2.496 H2  A1B10 36 
A1B10 H4  H15 H 0 1 N N N N N N 9.990  13.093 25.543 0.676  0.935  -2.736 H4  A1B10 37 
A1B10 H3  H16 H 0 1 N N N N N N 9.348  14.740 25.222 -0.991 0.394  -3.048 H3  A1B10 38 
A1B10 H18 H17 H 0 1 N N N N N N 10.582 11.202 23.230 -1.522 -2.270 -0.099 H18 A1B10 39 
A1B10 H16 H18 H 0 1 N N N N N N 10.011 6.980  23.523 -5.529 -2.818 1.224  H16 A1B10 40 
A1B10 H15 H19 H 0 1 N N N N N N 7.937  7.333  24.831 -5.998 -0.430 0.905  H15 A1B10 41 
# 
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 
A1B10 C   C1  SING N N 1  
A1B10 C1  C2  SING N N 2  
A1B10 O   C2  DOUB N N 3  
A1B10 C2  N   SING N N 4  
A1B10 N   C3  SING N N 5  
A1B10 C3  C4  SING N N 6  
A1B10 C4  C5  SING N N 7  
A1B10 C5  C6  SING N N 8  
A1B10 C6  C7  SING N N 9  
A1B10 N1  C7  SING N N 10 
A1B10 C7  O1  DOUB N N 11 
A1B10 C8  C6  SING N N 12 
A1B10 N   C8  SING N N 13 
A1B10 C9  C1  SING N N 14 
A1B10 C9  N2  DOUB Y N 15 
A1B10 N2  O2  SING Y N 16 
A1B10 O2  C10 SING Y N 17 
A1B10 C10 C11 DOUB Y N 18 
A1B10 C11 C12 SING Y N 19 
A1B10 C12 C13 DOUB Y N 20 
A1B10 C13 C14 SING Y N 21 
A1B10 C14 C15 DOUB Y N 22 
A1B10 C15 C9  SING Y N 23 
A1B10 C10 C15 SING Y N 24 
A1B10 N1  H12 SING N N 25 
A1B10 N1  H11 SING N N 26 
A1B10 C4  H7  SING N N 27 
A1B10 C4  H8  SING N N 28 
A1B10 C5  H9  SING N N 29 
A1B10 C5  H10 SING N N 30 
A1B10 C6  H1  SING N N 31 
A1B10 C8  H13 SING N N 32 
A1B10 C8  H14 SING N N 33 
A1B10 C13 H17 SING N N 34 
A1B10 C3  H5  SING N N 35 
A1B10 C3  H6  SING N N 36 
A1B10 C1  H   SING N N 37 
A1B10 C   H2  SING N N 38 
A1B10 C   H4  SING N N 39 
A1B10 C   H3  SING N N 40 
A1B10 C14 H18 SING N N 41 
A1B10 C12 H16 SING N N 42 
A1B10 C11 H15 SING N N 43 
# 
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 
A1B10 SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)C(C)c1noc2ccccc21"                                                                                                         
A1B10 InChI            InChI                1.06    "InChI=1S/C16H19N3O3/c1-10(14-12-6-2-3-7-13(12)22-18-14)16(21)19-8-4-5-11(9-19)15(17)20/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,17,20)/t10-,11+/m1/s1" 
A1B10 InChIKey         InChI                1.06    YGQQTIGGJIFJGJ-MNOVXSKESA-N                                                                                                                      
A1B10 SMILES_CANONICAL CACTVS               3.385   "C[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2noc3ccccc23"                                                                                               
A1B10 SMILES           CACTVS               3.385   "C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2noc3ccccc23"                                                                                                   
A1B10 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](c1c2ccccc2on1)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                
A1B10 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1c2ccccc2on1)C(=O)N3CCCC(C3)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 
A1B10 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-(1,2-benzoxazol-3-yl)propanoyl]piperidine-3-carboxamide"       
A1B10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{R})-2-(1,2-benzoxazol-3-yl)propanoyl]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 
A1B10 "Create component" 2025-03-21 RCSB 
A1B10 "Initial release"  2025-04-02 RCSB 
# 
