data_A1H0K
# 
_chem_comp.id                                    A1H0K 
_chem_comp.name                                  6-iodanyl-2,3-dihydro-1,3-benzothiazol-2-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 I 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                        276.097 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0K 
_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        8RF6 
_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 
A1H0K C1 C1 C 0 1 Y N N N N N 16.870 -10.699 6.982 4.139  -0.013 -0.006 C1 A1H0K 1  
A1H0K C2 C2 C 0 1 Y N N N N N 15.388 -12.198 6.244 2.088  -0.962 0.001  C2 A1H0K 2  
A1H0K C3 C3 C 0 1 Y N N N N N 14.166 -12.819 6.034 1.105  -1.974 0.004  C3 A1H0K 3  
A1H0K C4 C4 C 0 1 Y N N N N N 14.029 -13.663 4.940 -0.228 -1.648 0.008  C4 A1H0K 4  
A1H0K C5 C5 C 0 1 Y N N N N N 15.086 -13.891 4.074 -0.630 -0.320 0.008  C5 A1H0K 5  
A1H0K C6 C6 C 0 1 Y N N N N N 16.315 -13.284 4.269 0.313  0.685  0.005  C6 A1H0K 6  
A1H0K C7 C7 C 0 1 Y N N N N N 16.464 -12.443 5.358 1.670  0.372  0.012  C7 A1H0K 7  
A1H0K I1 I1 I 0 1 N N N N N N 14.858 -15.171 2.431 -2.670 0.157  -0.002 I1 A1H0K 8  
A1H0K N1 N1 N 0 1 N N N N N N 17.182 -9.531  7.501 5.518  0.023  -0.011 N1 A1H0K 9  
A1H0K N2 N2 N 0 1 Y N N N N N 15.733 -11.300 7.292 3.431  -1.090 -0.004 N2 A1H0K 10 
A1H0K S1 S1 S 0 1 Y N N N N N 17.872 -11.552 5.844 3.098  1.404  0.004  S1 A1H0K 11 
A1H0K H3 H2 H 0 1 N N N N N N 13.338 -12.650 6.707 1.403  -3.011 0.003  H3 A1H0K 12 
A1H0K H4 H3 H 0 1 N N N N N N 13.082 -14.150 4.761 -0.970 -2.432 0.010  H4 A1H0K 13 
A1H0K H5 H4 H 0 1 N N N N N N 17.135 -13.462 3.590 -0.001 1.718  0.006  H5 A1H0K 14 
A1H0K H1 H5 H 0 1 N N N N N N 18.065 -9.230  7.140 6.025  -0.804 -0.012 H1 A1H0K 15 
A1H0K H2 H6 H 0 1 N N N N N N 16.478 -8.862  7.262 5.982  0.875  -0.013 H2 A1H0K 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 
A1H0K I1 C5 SING N N 1  
A1H0K C5 C6 DOUB Y N 2  
A1H0K C5 C4 SING Y N 3  
A1H0K C6 C7 SING Y N 4  
A1H0K C4 C3 DOUB Y N 5  
A1H0K C7 S1 SING Y N 6  
A1H0K C7 C2 DOUB Y N 7  
A1H0K S1 C1 SING Y N 8  
A1H0K C3 C2 SING Y N 9  
A1H0K C2 N2 SING Y N 10 
A1H0K C1 N2 DOUB Y N 11 
A1H0K C1 N1 SING N N 12 
A1H0K C3 H3 SING N N 13 
A1H0K C4 H4 SING N N 14 
A1H0K C6 H5 SING N N 15 
A1H0K N1 H1 SING N N 16 
A1H0K N1 H2 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 
A1H0K InChI            InChI                1.06  "InChI=1S/C7H5IN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)" 
A1H0K InChIKey         InChI                1.06  WMKLSFIAHMBOTP-UHFFFAOYSA-N                                      
A1H0K SMILES_CANONICAL CACTVS               3.385 "Nc1sc2cc(I)ccc2n1"                                              
A1H0K SMILES           CACTVS               3.385 "Nc1sc2cc(I)ccc2n1"                                              
A1H0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1I)sc(n2)N"                                            
A1H0K SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1I)sc(n2)N"                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H0K 
_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-iodanyl-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 
A1H0K "Create component"   2023-12-15 PDBE 
A1H0K "Modify coordinates" 2024-02-22 PDBE 
A1H0K "Initial release"    2024-06-19 RCSB 
# 
