data_XGF
# 
_chem_comp.id                                    XGF 
_chem_comp.name                                  "5-bromobenzo[d]oxazol-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Br N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         5-bromanyl-1,3-benzoxazol-2-amine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-01 
_chem_comp.pdbx_modified_date                    2024-11-08 
_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                        213.031 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XGF 
_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        8R0W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
XGF C10 C1  C  0 1 Y N N N N N -70.009 -122.184 -2.182 -1.688 -0.875 -0.001 C10 XGF 1  
XGF C2  C2  C  0 1 Y N N N N N -71.149 -123.315 -0.741 -3.475 0.382  -0.000 C2  XGF 2  
XGF C4  C3  C  0 1 Y N N N N N -69.745 -121.720 -0.910 -1.307 0.476  0.000  C4  XGF 3  
XGF C5  C4  C  0 1 Y N N N N N -68.874 -120.651 -0.732 0.047  0.812  0.001  C5  XGF 4  
XGF C6  C5  C  0 1 Y N N N N N -68.310 -120.100 -1.872 0.999  -0.184 -0.000 C6  XGF 5  
XGF C8  C6  C  0 1 Y N N N N N -68.578 -120.571 -3.149 0.618  -1.518 -0.001 C8  XGF 6  
XGF C9  C7  C  0 1 Y N N N N N -69.446 -121.637 -3.317 -0.718 -1.864 0.003  C9  XGF 7  
XGF N1  N1  N  0 1 N N N N N N -72.004 -124.257 -0.361 -4.797 0.764  0.000  N1  XGF 8  
XGF N3  N2  N  0 1 Y N N N N N -70.489 -122.462 0.006  -2.457 1.205  0.001  N3  XGF 9  
XGF O11 O1  O  0 1 Y N N N N N -70.914 -123.213 -2.083 -3.041 -0.890 -0.001 O11 XGF 10 
XGF BR7 BR1 BR 0 0 N N N N N N -67.130 -118.631 -1.675 2.835  0.269  -0.000 BR7 XGF 11 
XGF H5  H1  H  0 1 N N N N N N -68.647 -120.267 0.251  0.347  1.850  0.001  H5  XGF 12 
XGF H8  H2  H  0 1 N N N N N N -68.113 -120.109 -4.007 1.372  -2.291 -0.002 H8  XGF 13 
XGF H9  H3  H  0 1 N N N N N N -69.674 -122.025 -4.299 -1.008 -2.904 0.003  H9  XGF 14 
XGF H1A H4  H  0 1 N N N N N N -72.096 -124.243 0.635  -5.030 1.706  0.001  H1A XGF 15 
XGF H1B H5  H  0 1 N N N N N N -72.896 -124.086 -0.780 -5.497 0.092  -0.001 H1B XGF 16 
# 
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 
XGF N1  C2  SING N N 1  
XGF C2  N3  DOUB Y N 2  
XGF N3  C4  SING Y N 3  
XGF C4  C5  DOUB Y N 4  
XGF C5  C6  SING Y N 5  
XGF C6  BR7 SING N N 6  
XGF C6  C8  DOUB Y N 7  
XGF C8  C9  SING Y N 8  
XGF C9  C10 DOUB Y N 9  
XGF C10 O11 SING Y N 10 
XGF O11 C2  SING Y N 11 
XGF C10 C4  SING Y N 12 
XGF C5  H5  SING N N 13 
XGF C8  H8  SING N N 14 
XGF C9  H9  SING N N 15 
XGF N1  H1A SING N N 16 
XGF N1  H1B SING N N 17 
# 
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 
XGF InChI            InChI                1.06  "InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)" 
XGF InChIKey         InChI                1.06  HMRSJGDFTOUVBW-UHFFFAOYSA-N                                       
XGF SMILES_CANONICAL CACTVS               3.385 "Nc1oc2ccc(Br)cc2n1"                                              
XGF SMILES           CACTVS               3.385 "Nc1oc2ccc(Br)cc2n1"                                              
XGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)nc(o2)N"                                            
XGF SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)nc(o2)N"                                            
# 
_pdbx_chem_comp_identifier.comp_id           XGF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        5-bromanyl-1,3-benzoxazol-2-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XGF "Create component" 2023-11-01 PDBE 
XGF "Initial release"  2024-11-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      XGF 
_pdbx_chem_comp_synonyms.name         5-bromanyl-1,3-benzoxazol-2-amine 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
