data_A1AXQ
# 
_chem_comp.id                                    A1AXQ 
_chem_comp.name                                  "2-(3-bromophenyl)-5-methyl-1,3,4-oxadiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 Br N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        239.069 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXQ 
_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        7HAI 
_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 
A1AXQ C4  C1  C  0 1 Y N N N N N 11.822 -12.834 -9.456  -0.724 -0.848 0.005  C4  A1AXQ 1  
A1AXQ C6  C2  C  0 1 Y N N N N N 10.778 -14.488 -8.060  0.862  -2.651 -0.002 C6  A1AXQ 2  
A1AXQ C2  C3  C  0 1 Y N N N N N 14.170 -10.783 -11.090 -3.878 0.878  0.001  C2  A1AXQ 3  
A1AXQ C9  C4  C  0 1 Y N N N N N 10.601 -12.627 -10.084 0.326  0.071  0.004  C9  A1AXQ 4  
A1AXQ C7  C5  C  0 1 Y N N N N N 9.564  -14.285 -8.687  1.899  -1.736 -0.003 C7  A1AXQ 5  
A1AXQ O1  O1  O  0 1 Y N N N N N 12.936 -11.359 -11.031 -2.535 0.910  0.005  O1  A1AXQ 6  
A1AXQ C1  C6  C  0 1 N N N N N N 14.480 -9.921  -12.244 -4.796 2.074  -0.004 C1  A1AXQ 7  
A1AXQ C3  C7  C  0 1 Y N N N N N 12.991 -12.069 -9.866  -2.125 -0.374 0.003  C3  A1AXQ 8  
A1AXQ C5  C8  C  0 1 Y N N N N N 11.903 -13.774 -8.435  -0.447 -2.215 0.002  C5  A1AXQ 9  
A1AXQ C8  C9  C  0 1 Y N N N N N 9.499  -13.349 -9.695  1.632  -0.377 0.001  C8  A1AXQ 10 
A1AXQ N1  N1  N  0 1 Y N N N N N 14.906 -11.094 -10.086 -4.244 -0.373 -0.004 N1  A1AXQ 11 
A1AXQ N2  N2  N  0 1 Y N N N N N 14.129 -11.947 -9.272  -3.201 -1.126 -0.003 N2  A1AXQ 12 
A1AXQ BR1 BR1 BR 0 0 N N N N N N 7.846  -13.037 -10.576 3.057  0.865  -0.001 BR1 A1AXQ 13 
A1AXQ H6  H1  H  0 1 N N N N N N 10.851 -15.215 -7.265  1.078  -3.710 -0.004 H6  A1AXQ 14 
A1AXQ H9  H2  H  0 1 N N N N N N 10.518 -11.899 -10.877 0.118  1.131  0.006  H9  A1AXQ 15 
A1AXQ H7  H3  H  0 1 N N N N N N 8.689  -14.846 -8.394  2.922  -2.082 -0.006 H7  A1AXQ 16 
A1AXQ H12 H4  H  0 1 N N N N N N 15.505 -9.534  -12.148 -5.025 2.360  1.023  H12 A1AXQ 17 
A1AXQ H11 H5  H  0 1 N N N N N N 14.394 -10.506 -13.172 -4.308 2.905  -0.513 H11 A1AXQ 18 
A1AXQ H13 H6  H  0 1 N N N N N N 13.772 -9.080  -12.274 -5.720 1.820  -0.525 H13 A1AXQ 19 
A1AXQ H5  H7  H  0 1 N N N N N N 12.844 -13.947 -7.934  -1.255 -2.931 0.003  H5  A1AXQ 20 
# 
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 
A1AXQ C1 C2  SING N N 1  
A1AXQ C2 N1  DOUB Y N 2  
A1AXQ C2 O1  SING Y N 3  
A1AXQ N1 N2  SING Y N 4  
A1AXQ N2 C3  DOUB Y N 5  
A1AXQ C3 O1  SING Y N 6  
A1AXQ C3 C4  SING N N 7  
A1AXQ C4 C5  DOUB Y N 8  
A1AXQ C4 C9  SING Y N 9  
A1AXQ C5 C6  SING Y N 10 
A1AXQ C6 C7  DOUB Y N 11 
A1AXQ C7 C8  SING Y N 12 
A1AXQ C8 BR1 SING N N 13 
A1AXQ C8 C9  DOUB Y N 14 
A1AXQ C6 H6  SING N N 15 
A1AXQ C9 H9  SING N N 16 
A1AXQ C7 H7  SING N N 17 
A1AXQ C1 H12 SING N N 18 
A1AXQ C1 H11 SING N N 19 
A1AXQ C1 H13 SING N N 20 
A1AXQ C5 H5  SING N N 21 
# 
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 
A1AXQ SMILES           ACDLabs              12.01 "Cc1nnc(o1)c1cc(Br)ccc1"                                          
A1AXQ InChI            InChI                1.06  "InChI=1S/C9H7BrN2O/c1-6-11-12-9(13-6)7-3-2-4-8(10)5-7/h2-5H,1H3" 
A1AXQ InChIKey         InChI                1.06  KFORTEWAPHTQIB-UHFFFAOYSA-N                                       
A1AXQ SMILES_CANONICAL CACTVS               3.385 "Cc1oc(nn1)c2cccc(Br)c2"                                          
A1AXQ SMILES           CACTVS               3.385 "Cc1oc(nn1)c2cccc(Br)c2"                                          
A1AXQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc(o1)c2cccc(c2)Br"                                          
A1AXQ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nnc(o1)c2cccc(c2)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 
A1AXQ "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-bromophenyl)-5-methyl-1,3,4-oxadiazole" 
A1AXQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-bromophenyl)-5-methyl-1,3,4-oxadiazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AXQ "Create component" 2024-07-11 RCSB 
A1AXQ "Initial release"  2025-03-26 RCSB 
# 
