data_23J
# 
_chem_comp.id                                    23J 
_chem_comp.name                                  "oxo(2-sulfanylphenyl)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-26 
_chem_comp.pdbx_modified_date                    2014-06-13 
_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                        182.196 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     23J 
_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        4M8D 
_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 
23J C01 C01 C 0 1 Y N N -15.287 -1.959 49.298 -1.372 2.407  0.019  C01 23J 1  
23J C02 C02 C 0 1 Y N N -15.317 -2.396 50.617 -2.583 1.730  -0.021 C02 23J 2  
23J C03 C03 C 0 1 Y N N -14.161 -2.917 51.194 -2.615 0.351  -0.031 C03 23J 3  
23J C04 C04 C 0 1 Y N N -12.973 -3.005 50.462 -1.429 -0.374 -0.001 C04 23J 4  
23J C05 C05 C 0 1 Y N N -12.941 -2.568 49.133 -0.197 0.310  0.040  C05 23J 5  
23J C06 C06 C 0 1 Y N N -14.109 -2.047 48.571 -0.185 1.711  0.044  C06 23J 6  
23J C07 C07 C 0 1 N N N -11.758 -2.568 48.211 1.065  -0.440 0.073  C07 23J 7  
23J O08 O08 O 0 1 N N N -10.639 -2.892 48.546 1.049  -1.650 0.180  O08 23J 8  
23J C09 C09 C 0 1 N N N -11.956 -2.110 46.812 2.366  0.284  -0.023 C09 23J 9  
23J O10 O10 O 0 1 N N N -12.015 -0.875 46.680 3.517  -0.408 -0.097 O10 23J 10 
23J O11 O11 O 0 1 N N N -12.045 -3.002 45.961 2.386  1.497  -0.035 O11 23J 11 
23J S12 S12 S 0 1 N N N -11.577 -3.690 51.295 -1.465 -2.135 -0.013 S12 23J 12 
23J H1  H1  H 0 1 N N N -16.177 -1.553 48.841 -1.361 3.487  0.027  H1  23J 13 
23J H2  H2  H 0 1 N N N -16.230 -2.332 51.190 -3.508 2.287  -0.045 H2  23J 14 
23J H3  H3  H 0 1 N N N -14.183 -3.257 52.219 -3.562 -0.166 -0.063 H3  23J 15 
23J H4  H4  H 0 1 N N N -14.094 -1.705 47.547 0.753  2.244  0.075  H4  23J 16 
23J H5  H5  H 0 1 N N N -12.149 -0.660 45.764 4.335  0.104  -0.158 H5  23J 17 
23J H6  H6  H 0 1 N N N -12.063 -3.944 52.473 -1.429 -2.372 -1.402 H6  23J 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 
23J O11 C09 DOUB N N 1  
23J O10 C09 SING N N 2  
23J C09 C07 SING N N 3  
23J C07 O08 DOUB N N 4  
23J C07 C05 SING N N 5  
23J C06 C05 DOUB Y N 6  
23J C06 C01 SING Y N 7  
23J C05 C04 SING Y N 8  
23J C01 C02 DOUB Y N 9  
23J C04 C03 DOUB Y N 10 
23J C04 S12 SING N N 11 
23J C02 C03 SING Y N 12 
23J C01 H1  SING N N 13 
23J C02 H2  SING N N 14 
23J C03 H3  SING N N 15 
23J C06 H4  SING N N 16 
23J O10 H5  SING N N 17 
23J S12 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 
23J SMILES           ACDLabs              12.01 "O=C(c1ccccc1S)C(=O)O"                                              
23J InChI            InChI                1.03  "InChI=1S/C8H6O3S/c9-7(8(10)11)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,11)" 
23J InChIKey         InChI                1.03  QAZZLGCIPWJVRJ-UHFFFAOYSA-N                                         
23J SMILES_CANONICAL CACTVS               3.385 "OC(=O)C(=O)c1ccccc1S"                                              
23J SMILES           CACTVS               3.385 "OC(=O)C(=O)c1ccccc1S"                                              
23J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)C(=O)O)S"                                          
23J SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)C(=O)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 
23J "SYSTEMATIC NAME" ACDLabs              12.01 "oxo(2-sulfanylphenyl)acetic acid"                  
23J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-oxidanylidene-2-(2-sulfanylphenyl)ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
23J "Create component" 2013-08-26 RCSB 
23J "Initial release"  2014-06-18 RCSB 
#