data_S24
# 
_chem_comp.id                                    S24 
_chem_comp.name                                  "S-(2,4-dihydroxyphenyl) hydrogen thiocarbonate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        186.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S24 
_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        2OSF 
_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 
S24 C2  C2  C 0 1 Y N N -8.461  11.310 7.722 -0.834 1.472  -0.344 C2  S24 1  
S24 C4  C4  C 0 1 Y N N -10.356 12.662 8.370 -2.726 0.107  0.218  C4  S24 2  
S24 C5  C5  C 0 1 Y N N -11.228 11.666 8.098 -1.962 -1.036 0.031  C5  S24 3  
S24 C6  C6  C 0 1 Y N N -10.740 10.473 7.649 -0.631 -0.926 -0.333 C6  S24 4  
S24 C7  C7  C 0 1 N N N -8.856  7.758  8.121 2.407  0.127  0.537  C7  S24 5  
S24 O2  O2  O 0 1 N N N -8.002  7.411  8.890 3.749  0.028  0.603  O2  S24 6  
S24 O4  O4  O 0 1 N N N -11.624 9.516  7.343 0.119  -2.045 -0.517 O4  S24 7  
S24 O1  O1  O 0 1 N N N -9.814  7.166  8.184 1.736  -0.024 1.539  O1  S24 8  
S24 S1  S1  S 0 1 N N N -8.738  8.901  6.851 1.625  0.476  -1.003 S1  S24 9  
S24 C1  C1  C 0 1 Y N N -9.384  10.314 7.436 -0.065 0.333  -0.527 C1  S24 10 
S24 O3  O3  O 0 1 N N N -10.808 13.801 8.911 -4.031 0.000  0.585  O3  S24 11 
S24 C3  C3  C 0 1 Y N N -8.997  12.475 8.210 -2.160 1.360  0.030  C3  S24 12 
S24 H2  H2  H 0 1 N N N -7.400  11.178 7.572 -0.396 2.448  -0.489 H2  S24 13 
S24 H5  H5  H 0 1 N N N -12.290 11.811 8.233 -2.404 -2.010 0.178  H5  S24 14 
S24 HO2 HO2 H 0 1 N N N -8.321  6.684  9.411 4.133  -0.164 1.469  HO2 S24 15 
S24 HO4 HO4 H 0 1 N N N -11.833 9.562  6.418 0.104  -2.385 -1.422 HO4 S24 16 
S24 HO3 HO3 H 0 1 N N N -10.915 13.686 9.848 -4.170 -0.011 1.542  HO3 S24 17 
S24 H3  H3  H 0 1 N N N -8.328  13.279 8.480 -2.757 2.248  0.176  H3  S24 18 
# 
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 
S24 C1 C2  DOUB Y N 1  
S24 C2 C3  SING N N 2  
S24 C2 H2  SING N N 3  
S24 C5 C4  SING Y N 4  
S24 C3 C4  DOUB N N 5  
S24 C4 O3  SING Y N 6  
S24 C6 C5  DOUB N N 7  
S24 C5 H5  SING N N 8  
S24 O4 C6  SING N N 9  
S24 C1 C6  SING N N 10 
S24 S1 C7  SING N N 11 
S24 C7 O1  DOUB N N 12 
S24 C7 O2  SING N N 13 
S24 O2 HO2 SING Y N 14 
S24 O4 HO4 SING Y N 15 
S24 S1 C1  SING N N 16 
S24 O3 HO3 SING Y N 17 
S24 C3 H3  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 
S24 SMILES           ACDLabs              10.04 O=C(Sc1ccc(O)cc1O)O                                                      
S24 InChI            InChI                1.02b InChI=1/C7H6O4S/c8-4-1-2-6(5(9)3-4)12-7(10)11/h1-3,8-9H,(H,10,11)/f/h10H 
S24 InChIKey         InChI                1.02b MFTAINZKTCOZPX-KZFATGLACR                                                
S24 SMILES_CANONICAL CACTVS               3.341 OC(=O)Sc1ccc(O)cc1O                                                      
S24 SMILES           CACTVS               3.341 OC(=O)Sc1ccc(O)cc1O                                                      
S24 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1O)O)SC(=O)O                                                    
S24 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1O)O)SC(=O)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 
S24 "SYSTEMATIC NAME" ACDLabs              10.04 "S-(2,4-dihydroxyphenyl) hydrogen thiocarbonate" 
S24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2,4-dihydroxyphenyl)sulfanylmethanoic acid"    
# 
