data_HTS
# 
_chem_comp.id                                    HTS 
_chem_comp.name                                  2-MERCAPTOPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-HYDROXYTHIOPHENOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        126.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HTS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
HTS C1  C1  C 0 1 Y N N -6.892 3.248  16.564 2.921  -1.631 0.608  C1  HTS 1  
HTS C2  C2  C 0 1 Y N N -6.555 1.944  16.924 2.878  -1.652 2.002  C2  HTS 2  
HTS C3  C3  C 0 1 Y N N -5.707 1.165  16.134 1.800  -1.079 2.676  C3  HTS 3  
HTS C4  C4  C 0 1 Y N N -5.161 1.672  14.947 0.764  -0.484 1.955  C4  HTS 4  
HTS C5  C5  C 0 1 Y N N -5.519 2.976  14.587 0.807  -0.463 0.561  C5  HTS 5  
HTS C6  C6  C 0 1 Y N N -6.350 3.748  15.376 1.885  -1.036 -0.112 C6  HTS 6  
HTS O1  O1  O 0 1 N N N -7.124 1.428  18.039 3.908  -2.242 2.674  O1  HTS 7  
HTS S1  S1  S 0 1 N N N -5.258 -0.443 16.652 1.710  -1.083 4.461  S1  HTS 8  
HTS H1  H1  H 0 1 N N N -7.546 3.849  17.179 3.758  -2.076 0.076  H1  HTS 9  
HTS H4  H4  H 0 1 N N N -4.493 1.082  14.337 -0.086 -0.032 2.460  H4  HTS 10 
HTS H5  H5  H 0 1 N N N -5.135 3.391  13.667 0.000  -0.000 -0.000 H5  HTS 11 
HTS H6  H6  H 0 1 N N N -6.585 4.756  15.069 1.919  -1.020 -1.198 H6  HTS 12 
HTS HO1 HO1 H 0 1 N N N -6.460 1.307  18.707 3.775  -2.155 3.631  HO1 HTS 13 
HTS HS1 HS1 H 0 1 N N N -5.147 -1.218 15.614 0.578  -0.372 4.571  HS1 HTS 14 
# 
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 
HTS C1 C2  DOUB Y N 1  
HTS C1 C6  SING Y N 2  
HTS C1 H1  SING N N 3  
HTS C2 C3  SING Y N 4  
HTS C2 O1  SING N N 5  
HTS C3 C4  DOUB Y N 6  
HTS C3 S1  SING N N 7  
HTS C4 C5  SING Y N 8  
HTS C4 H4  SING N N 9  
HTS C5 C6  DOUB Y N 10 
HTS C5 H5  SING N N 11 
HTS C6 H6  SING N N 12 
HTS O1 HO1 SING N N 13 
HTS S1 HS1 SING N N 14 
# 
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 
HTS SMILES           ACDLabs              10.04 Oc1ccccc1S                                  
HTS InChI            InChI                1.02b InChI=1/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H 
HTS InChIKey         InChI                1.02b VMKYTRPNOVFCGZ-UHFFFAOYAT                   
HTS SMILES_CANONICAL CACTVS               3.341 Oc1ccccc1S                                  
HTS SMILES           CACTVS               3.341 Oc1ccccc1S                                  
HTS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)O)S                              
HTS SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)O)S                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
HTS "SYSTEMATIC NAME" ACDLabs              10.04 2-sulfanylphenol 
HTS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-sulfanylphenol 
# 
