data_A1BCQ
# 
_chem_comp.id                                    A1BCQ 
_chem_comp.name                                  "1-({5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 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                        346.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCQ 
_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        7HIV 
_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 
A1BCQ N1  N1  N  0 1 N N N N N N 33.789 39.089 8.843  4.620  0.366  -0.778 N1  A1BCQ 1  
A1BCQ C4  C1  C  0 1 N N N N N N 31.455 33.648 7.952  -0.231 -0.947 1.801  C4  A1BCQ 2  
A1BCQ C5  C2  C  0 1 Y N N N N N 32.013 34.972 8.354  0.804  -0.928 0.706  C5  A1BCQ 3  
A1BCQ C6  C3  C  0 1 Y N N N N N 32.990 36.798 8.492  2.304  -0.349 -0.670 C6  A1BCQ 4  
A1BCQ C7  C4  C  0 1 N N N N N N 33.807 37.930 7.962  3.318  0.455  -1.442 C7  A1BCQ 5  
A1BCQ C8  C5  C  0 1 N N N N N N 34.741 39.213 9.818  5.481  -0.627 -1.119 C8  A1BCQ 6  
A1BCQ C10 C6  C  0 1 N N N N N N 33.854 41.327 10.418 7.068  0.201  0.457  C10 A1BCQ 7  
A1BCQ C13 C7  C  0 1 Y N N N N N 29.175 33.393 6.905  -2.406 -1.589 0.743  C13 A1BCQ 8  
A1BCQ O   O1  O  0 1 N N N N N N 31.979 39.890 7.746  4.168  2.159  0.457  O   A1BCQ 9  
A1BCQ C12 C8  C  0 1 N N N N N N 32.824 40.064 8.616  4.953  1.273  0.161  C12 A1BCQ 10 
A1BCQ C11 C9  C  0 1 N N N N N N 32.901 41.216 9.461  6.202  1.198  0.799  C11 A1BCQ 11 
A1BCQ C9  C10 C  0 1 N N N N N N 34.794 40.305 10.603 6.692  -0.727 -0.523 C9  A1BCQ 12 
A1BCQ N   N2  N  0 1 Y N N N N N 32.654 35.808 7.614  1.526  0.100  0.331  N   A1BCQ 13 
A1BCQ N2  N3  N  0 1 Y N N N N N 32.578 36.610 9.707  2.023  -1.606 -0.847 N2  A1BCQ 14 
A1BCQ O1  O2  O  0 1 Y N N N N N 31.907 35.363 9.629  1.166  -1.959 -0.065 O1  A1BCQ 15 
A1BCQ C3  C11 C  0 1 Y N N N N N 30.512 33.733 6.770  -1.578 -0.593 1.226  C3  A1BCQ 16 
A1BCQ C2  C12 C  0 1 Y N N N N N 30.967 34.125 5.518  -1.985 0.728  1.181  C2  A1BCQ 17 
A1BCQ C1  C13 C  0 1 Y N N N N N 30.116 34.172 4.428  -3.220 1.053  0.654  C1  A1BCQ 18 
A1BCQ C14 C14 C  0 1 Y N N N N N 28.312 33.436 5.825  -3.640 -1.264 0.211  C14 A1BCQ 19 
A1BCQ C   C15 C  0 1 Y N N N N N 28.796 33.820 4.594  -4.050 0.057  0.171  C   A1BCQ 20 
A1BCQ BR  BR1 BR 0 0 N N N N N N 27.627 33.829 3.095  -5.741 0.501  -0.550 BR  A1BCQ 21 
A1BCQ H3  H1  H  0 1 N N N N N N 30.907 33.225 8.807  -0.275 -1.942 2.243  H3  A1BCQ 22 
A1BCQ H2  H2  H  0 1 N N N N N N 32.290 32.983 7.686  0.039  -0.221 2.568  H2  A1BCQ 23 
A1BCQ H4  H3  H  0 1 N N N N N N 34.847 37.591 7.846  3.001  1.497  -1.481 H4  A1BCQ 24 
A1BCQ H5  H4  H  0 1 N N N N N N 33.406 38.226 6.981  3.399  0.062  -2.455 H5  A1BCQ 25 
A1BCQ H6  H5  H  0 1 N N N N N N 35.462 38.421 9.960  5.196  -1.345 -1.874 H6  A1BCQ 26 
A1BCQ H8  H6  H  0 1 N N N N N N 33.889 42.208 11.041 8.033  0.128  0.937  H8  A1BCQ 27 
A1BCQ H10 H7  H  0 1 N N N N N N 28.800 33.089 7.871  -2.088 -2.620 0.778  H10 A1BCQ 28 
A1BCQ H9  H8  H  0 1 N N N N N N 32.184 42.014 9.333  6.475  1.923  1.552  H9  A1BCQ 29 
A1BCQ H7  H9  H  0 1 N N N N N N 35.553 40.392 11.367 7.368  -1.522 -0.803 H7  A1BCQ 30 
A1BCQ H1  H10 H  0 1 N N N N N N 32.004 34.398 5.393  -1.337 1.505  1.558  H1  A1BCQ 31 
A1BCQ H   H11 H  0 1 N N N N N N 30.483 34.481 3.460  -3.539 2.084  0.620  H   A1BCQ 32 
A1BCQ H11 H12 H  0 1 N N N N N N 27.272 33.172 5.945  -4.287 -2.042 -0.167 H11 A1BCQ 33 
# 
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 
A1BCQ BR  C   SING N N 1  
A1BCQ C   C1  SING Y N 2  
A1BCQ C1  C2  DOUB Y N 3  
A1BCQ C2  C3  SING Y N 4  
A1BCQ C3  C4  SING N N 5  
A1BCQ C4  C5  SING N N 6  
A1BCQ C5  N   DOUB Y N 7  
A1BCQ N   C6  SING Y N 8  
A1BCQ C6  C7  SING N N 9  
A1BCQ C7  N1  SING N N 10 
A1BCQ N1  C8  SING N N 11 
A1BCQ C8  C9  DOUB N N 12 
A1BCQ C9  C10 SING N N 13 
A1BCQ C10 C11 DOUB N N 14 
A1BCQ C11 C12 SING N N 15 
A1BCQ N1  C12 SING N N 16 
A1BCQ C12 O   DOUB N N 17 
A1BCQ N2  C6  DOUB Y N 18 
A1BCQ O1  N2  SING Y N 19 
A1BCQ C5  O1  SING Y N 20 
A1BCQ C13 C3  DOUB Y N 21 
A1BCQ C14 C13 SING Y N 22 
A1BCQ C   C14 DOUB Y N 23 
A1BCQ C4  H3  SING N N 24 
A1BCQ C4  H2  SING N N 25 
A1BCQ C7  H4  SING N N 26 
A1BCQ C7  H5  SING N N 27 
A1BCQ C8  H6  SING N N 28 
A1BCQ C10 H8  SING N N 29 
A1BCQ C13 H10 SING N N 30 
A1BCQ C11 H9  SING N N 31 
A1BCQ C9  H7  SING N N 32 
A1BCQ C2  H1  SING N N 33 
A1BCQ C1  H   SING N N 34 
A1BCQ C14 H11 SING N N 35 
# 
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 
A1BCQ SMILES           ACDLabs              14.52   "Brc1ccc(cc1)Cc1nc(CN2C=CC=CC2=O)no1"                                                                
A1BCQ InChI            InChI                1.06    "InChI=1S/C15H12BrN3O2/c16-12-6-4-11(5-7-12)9-14-17-13(18-21-14)10-19-8-2-1-3-15(19)20/h1-8H,9-10H2" 
A1BCQ InChIKey         InChI                1.06    PXJNDDSPBMJTHG-UHFFFAOYSA-N                                                                          
A1BCQ SMILES_CANONICAL CACTVS               3.385   "Brc1ccc(Cc2onc(CN3C=CC=CC3=O)n2)cc1"                                                                
A1BCQ SMILES           CACTVS               3.385   "Brc1ccc(Cc2onc(CN3C=CC=CC3=O)n2)cc1"                                                                
A1BCQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1Cc2nc(no2)CN3C=CC=CC3=O)Br"                                                                
A1BCQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1Cc2nc(no2)CN3C=CC=CC3=O)Br"                                                                
# 
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 
A1BCQ "SYSTEMATIC NAME" ACDLabs              14.52   "1-({5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one" 
A1BCQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[[5-[(4-bromophenyl)methyl]-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 
A1BCQ "Create component" 2024-10-04 RCSB 
A1BCQ "Initial release"  2024-10-16 RCSB 
# 
