data_A1H0M
# 
_chem_comp.id                                    A1H0M 
_chem_comp.name                                  6-bromanyl-1,3-benzothiazol-2-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Br N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-15 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        229.097 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0M 
_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        8RF8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H0M C1  C1  C  0 1 Y N N N N N 16.998 -10.731 7.250 3.522  -0.055 -0.006 C1  A1H0M 1  
A1H0M C2  C2  C  0 1 Y N N N N N 15.438 -12.065 6.313 1.447  -0.951 0.001  C2  A1H0M 2  
A1H0M C3  C3  C  0 1 Y N N N N N 14.192 -12.599 6.032 0.438  -1.937 0.004  C3  A1H0M 3  
A1H0M C4  C4  C  0 1 Y N N N N N 14.065 -13.501 4.987 -0.885 -1.577 0.007  C4  A1H0M 4  
A1H0M C5  C5  C  0 1 Y N N N N N 15.161 -13.862 4.232 -1.254 -0.239 0.007  C5  A1H0M 5  
A1H0M C6  C6  C  0 1 Y N N N N N 16.421 -13.348 4.487 -0.285 0.741  0.004  C6  A1H0M 6  
A1H0M C7  C7  C  0 1 Y N N N N N 16.553 -12.451 5.538 1.063  0.393  0.012  C7  A1H0M 7  
A1H0M N1  N1  N  0 1 N N N N N N 17.471 -9.728  7.960 4.902  -0.055 -0.010 N1  A1H0M 8  
A1H0M N2  N2  N  0 1 Y N N N N N 15.741 -11.131 7.346 2.786  -1.113 -0.003 N2  A1H0M 9  
A1H0M S1  S1  S  0 1 Y N N N N N 17.961 -11.624 6.120 2.518  1.388  0.004  S1  A1H0M 10 
A1H0M BR1 BR1 BR 0 0 N N N N N N 14.939 -15.096 2.807 -3.083 0.239  -0.004 BR1 A1H0M 11 
A1H0M H1  H1  H  0 1 N N N N N N 13.331 -12.317 6.619 0.710  -2.982 0.003  H1  A1H0M 12 
A1H0M H2  H2  H  0 1 N N N N N N 13.098 -13.925 4.762 -1.648 -2.342 0.009  H2  A1H0M 13 
A1H0M H3  H3  H  0 1 N N N N N N 17.273 -13.635 3.888 -0.573 1.782  0.004  H3  A1H0M 14 
A1H0M H4  H4  H  0 1 N N N N N N 18.436 -9.587  7.737 5.387  -0.895 -0.011 H4  A1H0M 15 
A1H0M H5  H5  H  0 1 N N N N N N 16.955 -8.898  7.749 5.387  0.786  -0.012 H5  A1H0M 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 
A1H0M BR1 C5 SING N N 1  
A1H0M C5  C6 DOUB Y N 2  
A1H0M C5  C4 SING Y N 3  
A1H0M C6  C7 SING Y N 4  
A1H0M C4  C3 DOUB Y N 5  
A1H0M C7  S1 SING Y N 6  
A1H0M C7  C2 DOUB Y N 7  
A1H0M C3  C2 SING Y N 8  
A1H0M S1  C1 SING Y N 9  
A1H0M C2  N2 SING Y N 10 
A1H0M C1  N2 DOUB Y N 11 
A1H0M C1  N1 SING N N 12 
A1H0M C3  H1 SING N N 13 
A1H0M C4  H2 SING N N 14 
A1H0M C6  H3 SING N N 15 
A1H0M N1  H4 SING N N 16 
A1H0M N1  H5 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 
A1H0M InChI            InChI                1.06  "InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)" 
A1H0M InChIKey         InChI                1.06  VZEBSJIOUMDNLY-UHFFFAOYSA-N                                       
A1H0M SMILES_CANONICAL CACTVS               3.385 "Nc1sc2cc(Br)ccc2n1"                                              
A1H0M SMILES           CACTVS               3.385 "Nc1sc2cc(Br)ccc2n1"                                              
A1H0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)sc(n2)N"                                            
A1H0M SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)sc(n2)N"                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H0M 
_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-benzothiazol-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 
A1H0M "Create component" 2023-12-15 PDBE 
A1H0M "Initial release"  2024-06-19 RCSB 
# 
