data_HT4
# 
_chem_comp.id                                    HT4 
_chem_comp.name                                  4-methyl-2-sulfanylphenol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-01 
_chem_comp.pdbx_modified_date                    2015-03-06 
_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                        140.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HT4 
_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        4Q99 
_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 
HT4 O1 O1 O 0 1 N N N 14.214 1.366  17.922 -1.729 -1.737 -0.019 O1 HT4 1  
HT4 C1 C1 C 0 1 Y N N 14.673 2.144  16.888 -0.553 -1.053 -0.012 C1 HT4 2  
HT4 C6 C6 C 0 1 Y N N 14.248 3.430  16.712 0.649  -1.739 -0.030 C6 HT4 3  
HT4 C5 C5 C 0 1 Y N N 14.747 4.188  15.635 1.844  -1.042 -0.022 C5 HT4 4  
HT4 C4 C4 C 0 1 Y N N 15.661 3.625  14.768 1.842  0.340  0.002  C4 HT4 5  
HT4 C7 C7 C 0 1 N N N 16.161 4.369  13.698 3.147  1.093  0.016  C7 HT4 6  
HT4 C3 C3 C 0 1 Y N N 16.090 2.290  14.967 0.646  1.033  0.020  C3 HT4 7  
HT4 C2 C2 C 0 1 Y N N 15.589 1.562  16.028 -0.556 0.341  0.007  C2 HT4 8  
HT4 S1 S1 S 0 1 N N N 16.133 -0.157 16.295 -2.083 1.221  0.029  S1 HT4 9  
HT4 H1 H1 H 0 1 N N N 13.596 1.864  18.443 -2.065 -1.951 0.863  H1 HT4 10 
HT4 H2 H2 H 0 1 N N N 13.533 3.863  17.395 0.654  -2.819 -0.049 H2 HT4 11 
HT4 H3 H3 H 0 1 N N N 14.416 5.205  15.488 2.781  -1.579 -0.035 H3 HT4 12 
HT4 H4 H4 H 0 1 N N N 15.516 4.226  12.818 3.464  1.253  1.047  H4 HT4 13 
HT4 H5 H5 H 0 1 N N N 16.179 5.435  13.970 3.906  0.515  -0.512 H5 HT4 14 
HT4 H6 H6 H 0 1 N N N 17.182 4.033  13.463 3.016  2.057  -0.477 H6 HT4 15 
HT4 H7 H7 H 0 1 N N N 16.805 1.844  14.292 0.648  2.113  0.039  H7 HT4 16 
HT4 H8 H8 H 0 1 N N N 15.460 -0.492 17.356 -2.347 1.400  -1.277 H8 HT4 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 
HT4 C7 C4 SING N N 1  
HT4 C4 C3 DOUB Y N 2  
HT4 C4 C5 SING Y N 3  
HT4 C3 C2 SING Y N 4  
HT4 C5 C6 DOUB Y N 5  
HT4 C2 S1 SING N N 6  
HT4 C2 C1 DOUB Y N 7  
HT4 C6 C1 SING Y N 8  
HT4 C1 O1 SING N N 9  
HT4 O1 H1 SING N N 10 
HT4 C6 H2 SING N N 11 
HT4 C5 H3 SING N N 12 
HT4 C7 H4 SING N N 13 
HT4 C7 H5 SING N N 14 
HT4 C7 H6 SING N N 15 
HT4 C3 H7 SING N N 16 
HT4 S1 H8 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 
HT4 SMILES           ACDLabs              12.01 "Oc1ccc(cc1S)C"                                      
HT4 InChI            InChI                1.03  "InChI=1S/C7H8OS/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3" 
HT4 InChIKey         InChI                1.03  GWMWXFGQYATKBA-UHFFFAOYSA-N                          
HT4 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(O)c(S)c1"                                    
HT4 SMILES           CACTVS               3.385 "Cc1ccc(O)c(S)c1"                                    
HT4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c(c1)S)O"                                    
HT4 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c(c1)S)O"                                    
# 
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 
HT4 "SYSTEMATIC NAME" ACDLabs              12.01 4-methyl-2-sulfanylphenol  
HT4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-methyl-2-sulfanyl-phenol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HT4 "Create component" 2014-05-01 RCSB 
HT4 "Initial release"  2015-03-11 RCSB 
# 
