data_XGB
# 
_chem_comp.id                                    XGB 
_chem_comp.name                                  "6-bromo-1H-benzo[d]imidazol-2-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                         6-bromanyl-1H-benzimidazol-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                        212.047 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XGB 
_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        8R0Q 
_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 
XGB C10 C1  C  0 1 Y N N N N N 119.378 203.634 -2.849 -1.311 -0.467 0.000  C10 XGB 1  
XGB C2  C2  C  0 1 Y N N N N N 118.841 201.505 -2.972 -3.521 -0.313 -0.001 C2  XGB 2  
XGB C4  C3  C  0 1 Y N N N N N 119.489 203.032 -1.596 -1.697 0.884  0.000  C4  XGB 3  
XGB C5  C4  C  0 1 Y N N N N N 119.907 203.788 -0.504 -0.718 1.879  0.001  C5  XGB 4  
XGB C6  C5  C  0 1 Y N N N N N 120.208 205.130 -0.682 0.614  1.528  0.001  C6  XGB 5  
XGB C7  C6  C  0 1 Y N N N N N 120.086 205.693 -1.946 0.990  0.193  0.000  C7  XGB 6  
XGB C9  C7  C  0 1 Y N N N N N 119.672 204.972 -3.045 0.034  -0.803 0.006  C9  XGB 7  
XGB N1  N1  N  0 1 N N N N N N 118.460 200.351 -3.517 -4.858 -0.653 -0.001 N1  XGB 8  
XGB N11 N2  N  0 1 Y N N N N N 118.964 202.644 -3.709 -2.485 -1.203 -0.000 N11 XGB 9  
XGB N3  N3  N  0 1 Y N N N N N 119.146 201.683 -1.681 -3.056 0.911  -0.000 N3  XGB 10 
XGB BR8 BR1 BR 0 0 N N N N N N 120.573 207.507 -2.194 2.825  -0.266 -0.001 BR8 XGB 11 
XGB H5  H1  H  0 1 N N N N N N 119.996 203.334 0.472  -1.004 2.921  0.000  H5  XGB 12 
XGB H6  H2  H  0 1 N N N N N N 120.534 205.731 0.154  1.371  2.299  0.001  H6  XGB 13 
XGB H9  H3  H  0 1 N N N N N N 119.581 205.432 -4.018 0.332  -1.840 0.006  H9  XGB 14 
XGB H1A H4  H  0 1 N N N N N N 118.438 199.641 -2.813 -5.535 0.041  -0.001 H1A XGB 15 
XGB H1B H5  H  0 1 N N N N N N 117.548 200.455 -3.915 -5.120 -1.587 -0.002 H1B XGB 16 
XGB H11 H6  H  0 1 N N N N N N 118.787 202.742 -4.688 -2.557 -2.170 -0.001 H11 XGB 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 
XGB N1  C2  SING N N 1  
XGB C2  N3  DOUB Y N 2  
XGB N3  C4  SING Y N 3  
XGB C4  C5  DOUB Y N 4  
XGB C5  C6  SING Y N 5  
XGB C6  C7  DOUB Y N 6  
XGB C7  BR8 SING N N 7  
XGB C7  C9  SING Y N 8  
XGB C9  C10 DOUB Y N 9  
XGB C10 N11 SING Y N 10 
XGB N11 C2  SING Y N 11 
XGB C10 C4  SING Y N 12 
XGB C5  H5  SING N N 13 
XGB C6  H6  SING N N 14 
XGB C9  H9  SING N N 15 
XGB N1  H1A SING N N 16 
XGB N1  H1B SING N N 17 
XGB N11 H11 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 
XGB InChI            InChI                1.06  "InChI=1S/C7H6BrN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)" 
XGB InChIKey         InChI                1.06  YLKNNXAMJFCCPY-UHFFFAOYSA-N                                         
XGB SMILES_CANONICAL CACTVS               3.385 "Nc1[nH]c2cc(Br)ccc2n1"                                             
XGB SMILES           CACTVS               3.385 "Nc1[nH]c2cc(Br)ccc2n1"                                             
XGB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)[nH]c(n2)N"                                           
XGB SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)[nH]c(n2)N"                                           
# 
_pdbx_chem_comp_identifier.comp_id           XGB 
_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~{H}-benzimidazol-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 
XGB "Create component" 2023-11-01 PDBE 
XGB "Initial release"  2024-11-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      XGB 
_pdbx_chem_comp_synonyms.name         6-bromanyl-1H-benzimidazol-2-amine 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
