data_A1BCJ
# 
_chem_comp.id                                    A1BCJ 
_chem_comp.name                                  "1-({5-[(1R)-1-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Br N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-04 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        360.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCJ 
_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        7HIP 
_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 
A1BCJ N1  N1  N  0 1 N N N N N N 4.477 30.409 -18.760 4.801  -0.456 0.734  N1  A1BCJ 1  
A1BCJ C4  C1  C  0 1 N N N N N N 4.134 31.716 -18.212 3.563  -0.992 1.305  C4  A1BCJ 2  
A1BCJ C5  C2  C  0 1 N N N N N N 5.402 29.624 -18.125 5.297  0.721  1.193  C5  A1BCJ 3  
A1BCJ C6  C3  C  0 1 N N N N N N 5.739 28.414 -18.612 6.440  1.236  0.681  C6  A1BCJ 4  
A1BCJ C7  C4  C  0 1 N N N N N N 5.130 27.955 -19.789 7.123  0.551  -0.334 C7  A1BCJ 5  
A1BCJ C8  C5  C  0 1 N N N N N N 4.212 28.721 -20.429 6.623  -0.632 -0.793 C8  A1BCJ 6  
A1BCJ C10 C6  C  0 1 Y N N N N N 6.461 36.902 -18.687 -1.650 1.182  -0.192 C10 A1BCJ 7  
A1BCJ C13 C7  C  0 1 Y N N N N N 8.016 38.289 -16.862 -4.168 0.065  0.042  C13 A1BCJ 8  
A1BCJ C15 C8  C  0 1 Y N N N N N 6.453 36.561 -17.343 -2.051 0.192  -1.069 C15 A1BCJ 9  
A1BCJ BR  BR1 BR 0 0 N N N N N N 9.054 39.264 -15.605 -5.891 -0.699 0.202  BR  A1BCJ 10 
A1BCJ C12 C9  C  0 1 Y N N N N N 8.057 38.644 -18.192 -3.767 1.057  0.919  C12 A1BCJ 11 
A1BCJ C11 C10 C  0 1 Y N N N N N 7.279 37.945 -19.098 -2.508 1.615  0.802  C11 A1BCJ 12 
A1BCJ C14 C11 C  0 1 Y N N N N N 7.227 37.249 -16.425 -3.309 -0.367 -0.952 C14 A1BCJ 13 
A1BCJ C1  C12 C  0 1 N N S N N N 5.546 36.198 -19.681 -0.275 1.787  -0.315 C1  A1BCJ 14 
A1BCJ C   C13 C  0 1 N N N N N N 4.143 36.791 -19.662 -0.125 2.437  -1.693 C   A1BCJ 15 
A1BCJ C2  C14 C  0 1 Y N N N N N 5.475 34.743 -19.374 0.764  0.708  -0.153 C2  A1BCJ 16 
A1BCJ O1  O1  O  0 1 Y N N N N N 6.492 33.948 -19.738 0.913  -0.376 -0.921 O1  A1BCJ 17 
A1BCJ N2  N2  N  0 1 Y N N N N N 6.122 32.638 -19.353 1.845  -1.040 -0.519 N2  A1BCJ 18 
A1BCJ C3  C15 C  0 1 Y N N N N N 4.955 32.809 -18.813 2.384  -0.476 0.521  C3  A1BCJ 19 
A1BCJ N   N3  N  0 1 Y N N N N N 4.510 34.103 -18.806 1.699  0.656  0.765  N   A1BCJ 20 
A1BCJ C9  C16 C  0 1 N N N N N N 3.836 30.009 -19.931 5.437  -1.140 -0.236 C9  A1BCJ 21 
A1BCJ O   O2  O  0 1 N N N N N N 3.011 30.750 -20.453 4.979  -2.198 -0.637 O   A1BCJ 22 
A1BCJ H5  H1  H  0 1 N N N N N N 4.304 31.701 -17.125 3.582  -2.081 1.257  H5  A1BCJ 23 
A1BCJ H4  H2  H  0 1 N N N N N N 3.072 31.918 -18.414 3.475  -0.675 2.344  H4  A1BCJ 24 
A1BCJ H6  H3  H  0 1 N N N N N N 5.869 29.981 -17.219 4.775  1.253  1.975  H6  A1BCJ 25 
A1BCJ H7  H4  H  0 1 N N N N N N 6.470 27.804 -18.102 6.824  2.174  1.054  H7  A1BCJ 26 
A1BCJ H8  H5  H  0 1 N N N N N N 5.393 26.987 -20.188 8.035  0.956  -0.747 H8  A1BCJ 27 
A1BCJ H9  H6  H  0 1 N N N N N N 3.754 28.351 -21.335 7.135  -1.174 -1.575 H9  A1BCJ 28 
A1BCJ H13 H7  H  0 1 N N N N N N 5.832 35.744 -17.007 -1.380 -0.146 -1.845 H13 A1BCJ 29 
A1BCJ H11 H8  H  0 1 N N N N N N 8.687 39.456 -18.523 -4.438 1.395  1.695  H11 A1BCJ 30 
A1BCJ H10 H9  H  0 1 N N N N N N 7.309 38.216 -20.143 -2.195 2.389  1.487  H10 A1BCJ 31 
A1BCJ H12 H10 H  0 1 N N N N N N 7.212 36.974 -15.381 -3.622 -1.141 -1.637 H12 A1BCJ 32 
A1BCJ H3  H11 H  0 1 N N N N N N 5.964 36.328 -20.690 -0.139 2.542  0.459  H3  A1BCJ 33 
A1BCJ H   H12 H  0 1 N N N N N N 4.196 37.866 -19.889 -0.261 1.682  -2.467 H   A1BCJ 34 
A1BCJ H1  H13 H  0 1 N N N N N N 3.522 36.287 -20.417 -0.877 3.217  -1.810 H1  A1BCJ 35 
A1BCJ H2  H14 H  0 1 N N N N N N 3.698 36.648 -18.666 0.869  2.874  -1.782 H2  A1BCJ 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 
A1BCJ C   C1  SING N N 1  
A1BCJ C2  C1  SING N N 2  
A1BCJ C2  N   DOUB Y N 3  
A1BCJ N   C3  SING Y N 4  
A1BCJ C4  C3  SING N N 5  
A1BCJ N1  C4  SING N N 6  
A1BCJ N1  C5  SING N N 7  
A1BCJ C5  C6  DOUB N N 8  
A1BCJ C6  C7  SING N N 9  
A1BCJ C7  C8  DOUB N N 10 
A1BCJ C8  C9  SING N N 11 
A1BCJ C9  N1  SING N N 12 
A1BCJ O   C9  DOUB N N 13 
A1BCJ C3  N2  DOUB Y N 14 
A1BCJ N2  O1  SING Y N 15 
A1BCJ O1  C2  SING Y N 16 
A1BCJ C1  C10 SING N N 17 
A1BCJ C10 C11 SING Y N 18 
A1BCJ C11 C12 DOUB Y N 19 
A1BCJ C12 C13 SING Y N 20 
A1BCJ C13 BR  SING N N 21 
A1BCJ C14 C13 DOUB Y N 22 
A1BCJ C15 C14 SING Y N 23 
A1BCJ C10 C15 DOUB Y N 24 
A1BCJ C4  H5  SING N N 25 
A1BCJ C4  H4  SING N N 26 
A1BCJ C5  H6  SING N N 27 
A1BCJ C6  H7  SING N N 28 
A1BCJ C7  H8  SING N N 29 
A1BCJ C8  H9  SING N N 30 
A1BCJ C15 H13 SING N N 31 
A1BCJ C12 H11 SING N N 32 
A1BCJ C11 H10 SING N N 33 
A1BCJ C14 H12 SING N N 34 
A1BCJ C1  H3  SING N N 35 
A1BCJ C   H   SING N N 36 
A1BCJ C   H1  SING N N 37 
A1BCJ C   H2  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 
A1BCJ SMILES           ACDLabs              14.52   "Brc1ccc(cc1)C(C)c1nc(CN2C=CC=CC2=O)no1"                                                                                
A1BCJ InChI            InChI                1.06    "InChI=1S/C16H14BrN3O2/c1-11(12-5-7-13(17)8-6-12)16-18-14(19-22-16)10-20-9-3-2-4-15(20)21/h2-9,11H,10H2,1H3/t11-/m1/s1" 
A1BCJ InChIKey         InChI                1.06    ZJPFAOUKTOHHJM-LLVKDONJSA-N                                                                                             
A1BCJ SMILES_CANONICAL CACTVS               3.385   "C[C@@H](c1ccc(Br)cc1)c2onc(CN3C=CC=CC3=O)n2"                                                                           
A1BCJ SMILES           CACTVS               3.385   "C[CH](c1ccc(Br)cc1)c2onc(CN3C=CC=CC3=O)n2"                                                                             
A1BCJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](c1ccc(cc1)Br)c2nc(no2)CN3C=CC=CC3=O"                                                                           
A1BCJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1ccc(cc1)Br)c2nc(no2)CN3C=CC=CC3=O"                                                                                
# 
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 
A1BCJ "SYSTEMATIC NAME" ACDLabs              14.52   "1-({5-[(1R)-1-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one" 
A1BCJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[[5-[(1~{S})-1-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BCJ "Create component" 2024-10-04 RCSB 
A1BCJ "Initial release"  2024-10-16 RCSB 
# 
