data_A1B2E
# 
_chem_comp.id                                    A1B2E 
_chem_comp.name                                  "(3S)-1-[(1,2-benzoxazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 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                        273.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2E 
_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        7I41 
_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 
A1B2E N1  N1  N 0 1 N N N N N N 25.148 14.027 10.246 -0.853 -0.365 0.879  N1  A1B2E 1  
A1B2E C4  C1  C 0 1 N N N N N N 23.977 14.120 9.554  -0.764 -1.597 0.379  C4  A1B2E 2  
A1B2E C5  C2  C 0 1 N N N N N N 26.400 14.024 9.504  0.234  0.106  1.742  C5  A1B2E 3  
A1B2E C6  C3  C 0 1 Y N N N N N 26.732 12.739 8.796  1.288  0.778  0.900  C6  A1B2E 4  
A1B2E C7  C4  C 0 1 Y N N N N N 26.985 10.560 8.392  3.146  1.138  -0.404 C7  A1B2E 5  
A1B2E C8  C5  C 0 1 Y N N N N N 26.809 9.189  8.406  4.305  0.814  -1.098 C8  A1B2E 6  
A1B2E C10 C6  C 0 1 Y N N N N N 25.103 9.509  10.075 4.059  -1.482 -0.436 C10 A1B2E 7  
A1B2E C13 C7  C 0 1 N N N N N N 25.331 14.119 11.701 -1.961 0.546  0.618  C13 A1B2E 8  
A1B2E O1  O1  O 0 1 N N N N N N 23.933 14.084 8.331  0.228  -2.249 0.629  O1  A1B2E 9  
A1B2E C3  C8  C 0 1 N N N N N N 22.713 14.358 10.338 -1.827 -2.223 -0.478 C3  A1B2E 10 
A1B2E C2  C9  C 0 1 N N N N N N 22.939 14.878 11.758 -2.755 -1.138 -1.032 C2  A1B2E 11 
A1B2E C1  C10 C 0 1 N N S N N N 24.003 14.026 12.468 -3.182 -0.226 0.116  C1  A1B2E 12 
A1B2E C   C11 C 0 1 N N N N N N 24.192 14.475 13.908 -4.233 0.739  -0.368 C   A1B2E 13 
A1B2E O   O2  O 0 1 N N N N N N 24.628 15.594 14.173 -4.031 1.933  -0.313 O   A1B2E 14 
A1B2E N   N2  N 0 1 N N N N N N 23.843 13.604 14.842 -5.398 0.274  -0.862 N   A1B2E 15 
A1B2E C12 C12 C 0 1 Y N N N N N 26.285 11.419 9.223  2.445  0.129  0.278  C12 A1B2E 16 
A1B2E O2  O3  O 0 1 Y N N N N N 27.765 11.265 7.534  2.470  2.289  -0.213 O2  A1B2E 17 
A1B2E N2  N3  N 0 1 Y N N N N N 27.566 12.661 7.818  1.334  2.037  0.589  N2  A1B2E 18 
A1B2E C11 C13 C 0 1 Y N N N N N 25.318 10.880 10.067 2.917  -1.185 0.252  C11 A1B2E 19 
A1B2E C9  C14 C 0 1 Y N N N N N 25.853 8.671  9.267  4.754  -0.489 -1.111 C9  A1B2E 20 
A1B2E H8  H1  H 0 1 N N N N N N 26.348 14.823 8.749  -0.161 0.817  2.467  H8  A1B2E 21 
A1B2E H7  H2  H 0 1 N N N N N N 27.214 14.241 10.212 0.674  -0.742 2.267  H7  A1B2E 22 
A1B2E H9  H3  H 0 1 N N N N N N 27.395 8.544  7.769  4.852  1.581  -1.626 H9  A1B2E 23 
A1B2E H11 H4  H 0 1 N N N N N N 24.343 9.091  10.718 4.424  -2.499 -0.456 H11 A1B2E 24 
A1B2E H14 H5  H 0 1 N N N N N N 25.985 13.297 12.027 -2.219 1.072  1.537  H14 A1B2E 25 
A1B2E H13 H6  H 0 1 N N N N N N 25.808 15.082 11.936 -1.660 1.270  -0.140 H13 A1B2E 26 
A1B2E H6  H7  H 0 1 N N N N N N 22.164 13.407 10.403 -1.359 -2.755 -1.306 H6  A1B2E 27 
A1B2E H5  H8  H 0 1 N N N N N N 22.105 15.096 9.794  -2.409 -2.924 0.121  H5  A1B2E 28 
A1B2E H4  H9  H 0 1 N N N N N N 21.995 14.824 12.320 -2.226 -0.550 -1.781 H4  A1B2E 29 
A1B2E H3  H10 H 0 1 N N N N N N 23.280 15.923 11.713 -3.633 -1.601 -1.482 H3  A1B2E 30 
A1B2E H   H11 H 0 1 N N N N N N 23.670 12.978 12.465 -3.582 -0.828 0.932  H   A1B2E 31 
A1B2E H2  H12 H 0 1 N N N N N N 23.930 13.846 15.808 -5.559 -0.682 -0.906 H2  A1B2E 32 
A1B2E H1  H13 H 0 1 N N N N N N 23.493 12.704 14.581 -6.074 0.895  -1.174 H1  A1B2E 33 
A1B2E H12 H14 H 0 1 N N N N N N 24.739 11.525 10.711 2.381  -1.963 0.775  H12 A1B2E 34 
A1B2E H10 H15 H 0 1 N N N N N N 25.692 7.604  9.308  5.656  -0.739 -1.651 H10 A1B2E 35 
# 
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 
A1B2E N   C   SING N N 1  
A1B2E O   C   DOUB N N 2  
A1B2E C   C1  SING N N 3  
A1B2E C1  C2  SING N N 4  
A1B2E C2  C3  SING N N 5  
A1B2E C3  C4  SING N N 6  
A1B2E C4  O1  DOUB N N 7  
A1B2E N1  C4  SING N N 8  
A1B2E C5  N1  SING N N 9  
A1B2E C6  C5  SING N N 10 
A1B2E C6  N2  DOUB Y N 11 
A1B2E N2  O2  SING Y N 12 
A1B2E O2  C7  SING Y N 13 
A1B2E C7  C8  DOUB Y N 14 
A1B2E C8  C9  SING Y N 15 
A1B2E C9  C10 DOUB Y N 16 
A1B2E C10 C11 SING Y N 17 
A1B2E C11 C12 DOUB Y N 18 
A1B2E C12 C6  SING Y N 19 
A1B2E C7  C12 SING Y N 20 
A1B2E C13 N1  SING N N 21 
A1B2E C1  C13 SING N N 22 
A1B2E C5  H8  SING N N 23 
A1B2E C5  H7  SING N N 24 
A1B2E C8  H9  SING N N 25 
A1B2E C10 H11 SING N N 26 
A1B2E C13 H14 SING N N 27 
A1B2E C13 H13 SING N N 28 
A1B2E C3  H6  SING N N 29 
A1B2E C3  H5  SING N N 30 
A1B2E C2  H4  SING N N 31 
A1B2E C2  H3  SING N N 32 
A1B2E C1  H   SING N N 33 
A1B2E N   H2  SING N N 34 
A1B2E N   H1  SING N N 35 
A1B2E C11 H12 SING N N 36 
A1B2E C9  H10 SING N N 37 
# 
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 
A1B2E SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)Cc1noc2ccccc21"                                                                                 
A1B2E InChI            InChI                1.06    "InChI=1S/C14H15N3O3/c15-14(19)9-5-6-13(18)17(7-9)8-11-10-3-1-2-4-12(10)20-16-11/h1-4,9H,5-8H2,(H2,15,19)/t9-/m0/s1" 
A1B2E InChIKey         InChI                1.06    HVDPIVYFHACNKQ-VIFPVBQESA-N                                                                                          
A1B2E SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)Cc2noc3ccccc23"                                                                             
A1B2E SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)Cc2noc3ccccc23"                                                                              
A1B2E SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(no2)CN3C[C@H](CCC3=O)C(=O)N"                                                                           
A1B2E SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(no2)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 
A1B2E "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1,2-benzoxazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide"             
A1B2E "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(1,2-benzoxazol-3-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 
A1B2E "Create component" 2025-03-21 RCSB 
A1B2E "Initial release"  2025-04-02 RCSB 
# 
