data_XUK
# 
_chem_comp.id                                    XUK 
_chem_comp.name                                  "3-bromanylimidazo[1,2-a]pyridin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 Br N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-14 
_chem_comp.pdbx_modified_date                    2024-05-17 
_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                        212.047 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XUK 
_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        8WYP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
XUK C4   C1  C  0 1 Y N N N N N 21.124 30.805 38.731 -0.789 0.614  -0.000 C4   XUK 1  
XUK C5   C2  C  0 1 Y N N N N N 19.869 30.181 38.728 -0.832 1.966  0.001  C5   XUK 2  
XUK C7   C3  C  0 1 Y N N N N N 21.641 28.426 41.248 2.672  1.344  -0.003 C7   XUK 3  
XUK C8   C4  C  0 1 Y N N N N N 22.916 28.710 41.590 3.285  0.131  -0.003 C8   XUK 4  
XUK C9   C5  C  0 1 Y N N N N N 23.581 29.697 40.965 2.507  -1.044 0.000  C9   XUK 5  
XUK C10  C6  C  0 1 Y N N N N N 22.978 30.431 39.971 1.154  -0.965 0.004  C10  XUK 6  
XUK C2   C7  C  0 1 Y N N N N N 21.044 29.180 40.239 1.264  1.409  0.001  C2   XUK 7  
XUK N1   N1  N  0 1 Y N N N N N 19.832 29.148 39.691 0.419  2.432  0.002  N1   XUK 8  
XUK N11  N2  N  0 1 N N N N N N 24.946 29.994 41.349 3.134  -2.298 -0.000 N11  XUK 9  
XUK N3   N3  N  0 1 Y N N N N N 21.696 30.151 39.634 0.530  0.252  0.004  N3   XUK 10 
XUK BR6  BR1 BR 0 0 N N N N N N 21.765 32.277 37.608 -2.274 -0.556 -0.001 BR6  XUK 11 
XUK H5   H1  H  0 1 N N N N N N 19.047 30.451 38.082 -1.729 2.568  0.001  H5   XUK 12 
XUK H7   H2  H  0 1 N N N N N N 21.098 27.635 41.743 3.259  2.251  -0.006 H7   XUK 13 
XUK H8   H3  H  0 1 N N N N N N 23.403 28.142 42.369 4.363  0.068  -0.006 H8   XUK 14 
XUK H10  H4  H  0 1 N N N N N N 23.518 31.219 39.467 0.564  -1.870 0.008  H10  XUK 15 
XUK H112 H5  H  0 0 N N N N N N 25.293 30.749 40.792 4.102  -2.356 -0.003 H112 XUK 16 
XUK H111 H6  H  0 0 N N N N N N 24.972 30.253 42.314 2.599  -3.107 0.002  H111 XUK 17 
# 
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 
XUK N1  C2   DOUB Y N 1  
XUK C2  N3   SING Y N 2  
XUK N3  C4   SING Y N 3  
XUK C5  C4   DOUB Y N 4  
XUK N1  C5   SING Y N 5  
XUK C4  BR6  SING N N 6  
XUK C2  C7   SING Y N 7  
XUK C7  C8   DOUB Y N 8  
XUK C8  C9   SING Y N 9  
XUK C9  C10  DOUB Y N 10 
XUK C10 N3   SING Y N 11 
XUK N11 C9   SING N N 12 
XUK C5  H5   SING N N 13 
XUK C7  H7   SING N N 14 
XUK C8  H8   SING N N 15 
XUK C10 H10  SING N N 16 
XUK N11 H112 SING N N 17 
XUK N11 H111 SING N N 18 
# 
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 
XUK InChI            InChI                1.06  "InChI=1S/C7H6BrN3/c8-6-3-10-7-2-1-5(9)4-11(6)7/h1-4H,9H2" 
XUK InChIKey         InChI                1.06  PTBAMOLKKZXWMQ-UHFFFAOYSA-N                                
XUK SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2ncc(Br)n2c1"                                       
XUK SMILES           CACTVS               3.385 "Nc1ccc2ncc(Br)n2c1"                                       
XUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2ncc(n2cc1N)Br"                                       
XUK SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2ncc(n2cc1N)Br"                                       
# 
_pdbx_chem_comp_identifier.comp_id           XUK 
_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        "3-bromanylimidazo[1,2-a]pyridin-6-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 
XUK "Create component" 2023-11-14 PDBJ 
XUK "Initial release"  2024-05-22 RCSB 
# 
