data_HTU
# 
_chem_comp.id                                    HTU 
_chem_comp.name                                  4-sulfanylphenol 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-02-17 
_chem_comp.pdbx_modified_date                    2024-03-22 
_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                        126.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HTU 
_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        2LPG 
_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.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 
HTU C1  C1  C 0 1 Y N N N N N -1.612 -4.803 8.104 1.145  1.202  -0.011 C1  HTU 1  
HTU O1  O1  O 0 1 N N N N N N -1.436 -6.859 9.288 3.198  -0.000 -0.044 O1  HTU 2  
HTU S1  S1  S 0 1 N N N N N N -3.561 -3.724 4.742 -2.693 0.000  0.041  S1  HTU 3  
HTU C2  C2  C 0 1 Y N N N N N -2.105 -4.073 7.042 -0.236 1.203  0.007  C2  HTU 4  
HTU C3  C3  C 0 1 Y N N N N N -2.928 -4.648 6.077 -0.931 -0.000 0.016  C3  HTU 5  
HTU C4  C4  C 0 1 Y N N N N N -3.225 -6.002 6.237 -0.236 -1.203 0.007  C4  HTU 6  
HTU C5  C5  C 0 1 Y N N N N N -2.731 -6.735 7.298 1.145  -1.202 -0.012 C5  HTU 7  
HTU C6  C6  C 0 1 Y N N N N N -1.927 -6.132 8.228 1.838  -0.000 -0.021 C6  HTU 8  
HTU H1  H1  H 0 1 N N N N N N -0.978 -4.328 8.838 1.686  2.136  -0.023 H1  HTU 9  
HTU H2  H2  H 0 1 N N N N N N -1.846 -3.028 6.957 -0.775 2.138  0.015  H2  HTU 10 
HTU H4  H4  H 0 1 N N N N N N -3.859 -6.490 5.511 -0.775 -2.138 0.015  H4  HTU 11 
HTU H5  H5  H 0 1 N N N N N N -2.978 -7.782 7.394 1.686  -2.137 -0.019 H5  HTU 12 
HTU HO1 HO1 H 0 1 N N N N N N -1.745 -7.755 9.228 3.606  0.002  0.832  HO1 HTU 13 
HTU HS1 HS1 H 0 1 N N N N N N -4.257 -4.616 4.102 -3.013 0.000  -1.265 HS1 HTU 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 
HTU C2  C1  DOUB Y N 1  
HTU C1  C6  SING Y N 2  
HTU C1  H1  SING N N 3  
HTU C6  O1  SING N N 4  
HTU HO1 O1  SING N N 5  
HTU S1  C3  SING N N 6  
HTU S1  HS1 SING N N 7  
HTU C3  C2  SING Y N 8  
HTU H2  C2  SING N N 9  
HTU C3  C4  DOUB Y N 10 
HTU H4  C4  SING N N 11 
HTU C4  C5  SING Y N 12 
HTU C5  H5  SING N N 13 
HTU C5  C6  DOUB Y 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 
HTU SMILES           ACDLabs              12.01 "Oc1ccc(S)cc1"                                 
HTU InChI            InChI                1.03  "InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H" 
HTU InChIKey         InChI                1.03  BXAVKNRWVKUTLY-UHFFFAOYSA-N                    
HTU SMILES_CANONICAL CACTVS               3.370 "Oc1ccc(S)cc1"                                 
HTU SMILES           CACTVS               3.370 "Oc1ccc(S)cc1"                                 
HTU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1O)S"                                 
HTU SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1O)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 
HTU "SYSTEMATIC NAME" ACDLabs              12.01 4-sulfanylphenol 
HTU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-sulfanylphenol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HTU "Create component" 2012-02-17 RCSB 
HTU "Initial release"  2024-03-27 RCSB 
# 
