data_XHI
# 
_chem_comp.id                                    XHI 
_chem_comp.name                                  6-bromanyl-1,3-benzoxazol-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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-02 
_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                     XHI 
_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        8R1K 
_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 
XHI C10 C1  C  0 1 Y N N N N N -68.311 -121.346 -1.882 -1.308 -0.458 -0.000 C10 XHI 1  
XHI C2  C2  C  0 1 Y N N N N N -66.788 -119.817 -1.949 -3.489 -0.317 -0.001 C2  XHI 2  
XHI C4  C3  C  0 1 Y N N N N N -67.873 -121.183 -3.178 -1.688 0.893  -0.000 C4  XHI 3  
XHI C5  C4  C  0 1 Y N N N N N -68.440 -121.957 -4.186 -0.708 1.886  0.001  C5  XHI 4  
XHI C6  C5  C  0 1 Y N N N N N -69.425 -122.878 -3.855 0.624  1.533  0.001  C6  XHI 5  
XHI C7  C6  C  0 1 Y N N N N N -69.826 -123.007 -2.532 0.995  0.197  0.000  C7  XHI 6  
XHI C9  C7  C  0 1 Y N N N N N -69.280 -122.247 -1.515 0.035  -0.797 0.005  C9  XHI 7  
XHI N1  N1  N  0 1 N N N N N N -65.989 -118.896 -1.424 -4.817 -0.681 -0.001 N1  XHI 8  
XHI N3  N2  N  0 1 Y N N N N N -66.891 -120.188 -3.206 -3.049 0.915  -0.000 N3  XHI 9  
XHI O11 O1  O  0 1 Y N N N N N -67.611 -120.470 -1.082 -2.455 -1.177 -0.001 O11 XHI 10 
XHI BR8 BR1 BR 0 0 N N N N N N -71.145 -124.300 -2.092 2.828  -0.269 -0.001 BR8 XHI 11 
XHI H5  H1  H  0 1 N N N N N N -68.119 -121.843 -5.211 -0.993 2.928  0.000  H5  XHI 12 
XHI H6  H2  H  0 1 N N N N N N -69.876 -123.490 -4.622 1.383  2.301  0.001  H6  XHI 13 
XHI H9  H3  H  0 1 N N N N N N -69.598 -122.356 -0.489 0.331  -1.835 0.005  H9  XHI 14 
XHI H1A H4  H  0 1 N N N N N N -65.433 -118.486 -2.147 -5.506 0.001  -0.000 H1A XHI 15 
XHI H1B H5  H  0 1 N N N N N N -66.541 -118.187 -0.985 -5.062 -1.619 -0.001 H1B XHI 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 
XHI N1  C2  SING N N 1  
XHI C2  N3  DOUB Y N 2  
XHI N3  C4  SING Y N 3  
XHI C4  C5  DOUB Y N 4  
XHI C5  C6  SING Y N 5  
XHI C6  C7  DOUB Y N 6  
XHI C7  BR8 SING N N 7  
XHI C7  C9  SING Y N 8  
XHI C9  C10 DOUB Y N 9  
XHI C10 O11 SING Y N 10 
XHI O11 C2  SING Y N 11 
XHI C10 C4  SING Y N 12 
XHI C5  H5  SING N N 13 
XHI C6  H6  SING N N 14 
XHI C9  H9  SING N N 15 
XHI N1  H1A SING N N 16 
XHI 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 
XHI InChI            InChI                1.06  "InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)" 
XHI InChIKey         InChI                1.06  APUYIVHTTCCVMF-UHFFFAOYSA-N                                       
XHI SMILES_CANONICAL CACTVS               3.385 "Nc1oc2cc(Br)ccc2n1"                                              
XHI SMILES           CACTVS               3.385 "Nc1oc2cc(Br)ccc2n1"                                              
XHI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)oc(n2)N"                                            
XHI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)oc(n2)N"                                            
# 
_pdbx_chem_comp_identifier.comp_id           XHI 
_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        6-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 
XHI "Create component" 2023-11-02 PDBE 
XHI "Initial release"  2024-11-13 RCSB 
# 
