data_A1H88
# 
_chem_comp.id                                    A1H88 
_chem_comp.name                                  2-amino-1,3-benzothiazol-6-ol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-azanyl-1,3-benzothiazol-6-ol; 2-Amino-6-hydroxybenzothiazole" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-23 
_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                        166.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H88 
_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        9F2I 
_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_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 
A1H88 C2 C1 C 0 1 Y N N N N N 19.594 12.777 23.587 2.294  -0.230 -0.006 C2 A1H88 1  
A1H88 C7 C2 C 0 1 Y N N N N N 19.078 14.499 20.187 -1.389 1.021  0.015  C7 A1H88 2  
A1H88 C6 C3 C 0 1 Y N N N N N 19.618 15.754 19.909 -2.471 0.164  0.015  C6 A1H88 3  
A1H88 C4 C4 C 0 1 Y N N N N N 20.590 15.865 22.116 -0.993 -1.727 0.010  C4 A1H88 4  
A1H88 C5 C5 C 0 1 Y N N N N N 20.375 16.430 20.869 -2.265 -1.212 0.007  C5 A1H88 5  
A1H88 N2 N1 N 0 1 N N N N N N 19.550 11.913 24.612 3.665  -0.396 -0.017 N2 A1H88 6  
A1H88 C8 C6 C 0 1 Y N N N N N 19.313 13.941 21.441 -0.092 0.512  0.007  C8 A1H88 7  
A1H88 C9 C7 C 0 1 Y N N N N N 20.058 14.613 22.414 0.126  -0.868 0.004  C9 A1H88 8  
A1H88 O6 O1 O 0 1 N N N N N N 19.451 16.390 18.708 -3.736 0.663  0.023  O6 A1H88 9  
A1H88 S1 S1 S 0 1 Y N N N N N 18.782 12.395 22.070 1.472  1.324  0.006  S1 A1H88 10 
A1H88 N3 N2 N 0 1 Y N N N N N 20.206 13.934 23.627 1.437  -1.191 -0.008 N3 A1H88 11 
A1H88 H1 H1 H 0 1 N N N N N N 18.492 13.973 19.448 -1.548 2.090  0.022  H1 A1H88 12 
A1H88 H2 H2 H 0 1 N N N N N N 21.170 16.396 22.857 -0.848 -2.797 0.008  H2 A1H88 13 
A1H88 H3 H3 H 0 1 N N N N N N 20.795 17.398 20.638 -3.113 -1.881 0.007  H3 A1H88 14 
A1H88 H4 H4 H 0 1 N N N N N N 19.019 11.108 24.348 4.045  -1.288 -0.027 H4 A1H88 15 
A1H88 H5 H5 H 0 1 N N N N N N 20.480 11.634 24.853 4.247  0.379  -0.015 H5 A1H88 16 
A1H88 H6 H6 H 0 1 N N N N N N 19.897 17.228 18.728 -4.106 0.812  -0.857 H6 A1H88 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 
A1H88 O6 C6 SING N N 1  
A1H88 C6 C7 DOUB Y N 2  
A1H88 C6 C5 SING Y N 3  
A1H88 C7 C8 SING Y N 4  
A1H88 C5 C4 DOUB Y N 5  
A1H88 C8 S1 SING Y N 6  
A1H88 C8 C9 DOUB Y N 7  
A1H88 S1 C2 SING Y N 8  
A1H88 C4 C9 SING Y N 9  
A1H88 C9 N3 SING Y N 10 
A1H88 C2 N3 DOUB Y N 11 
A1H88 C2 N2 SING N N 12 
A1H88 C7 H1 SING N N 13 
A1H88 C4 H2 SING N N 14 
A1H88 C5 H3 SING N N 15 
A1H88 N2 H4 SING N N 16 
A1H88 N2 H5 SING N N 17 
A1H88 O6 H6 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 
A1H88 InChI            InChI                1.06  "InChI=1S/C7H6N2OS/c8-7-9-5-2-1-4(10)3-6(5)11-7/h1-3,10H,(H2,8,9)" 
A1H88 InChIKey         InChI                1.06  VLNVTNUTGNBNBY-UHFFFAOYSA-N                                        
A1H88 SMILES_CANONICAL CACTVS               3.385 "Nc1sc2cc(O)ccc2n1"                                                
A1H88 SMILES           CACTVS               3.385 "Nc1sc2cc(O)ccc2n1"                                                
A1H88 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)sc(n2)N"                                              
A1H88 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)sc(n2)N"                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H88 
_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        2-azanyl-1,3-benzothiazol-6-ol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H88 "Create component" 2024-04-23 PDBE 
A1H88 "Initial release"  2024-11-13 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1H88 2-azanyl-1,3-benzothiazol-6-ol PDB     ? 
2 A1H88 2-Amino-6-hydroxybenzothiazole PUBCHEM ? 
# 
