data_JKE
# 
_chem_comp.id                                    JKE 
_chem_comp.name                                  "2-sulfanylbenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-12-20 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        154.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JKE 
_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        ? 
_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 
JKE SD  SD  S 0 1 N N N -14.479 9.468  -9.193  0.628  2.113  0.031  SD  JKE 1  
JKE CG  CG  C 0 1 N N N -11.350 9.602  -9.485  1.460  -0.813 0.005  CG  JKE 2  
JKE CZ  CZ  C 0 1 Y N N -12.009 10.554 -8.537  0.008  -0.567 0.005  CZ  JKE 3  
JKE CD1 CD1 C 0 1 Y N N -14.048 11.449 -7.446  -1.859 0.966  0.015  CD1 JKE 4  
JKE OD1 OD1 O 0 1 N N N -11.538 9.738  -10.711 2.235  0.123  0.015  OD1 JKE 5  
JKE CD2 CD2 C 0 1 Y N N -11.852 12.342 -6.930  -2.244 -1.403 -0.013 CD2 JKE 6  
JKE OD2 OD2 O 0 1 N N N -10.630 8.694  -9.019  1.929  -2.076 -0.005 OD2 JKE 7  
JKE CE1 CE1 C 0 1 Y N N -13.485 10.549 -8.344  -0.486 0.748  0.016  CE1 JKE 8  
JKE CE2 CE2 C 0 1 Y N N -11.239 11.460 -7.816  -0.887 -1.640 -0.012 CE2 JKE 9  
JKE CG1 CG1 C 0 1 Y N N -13.234 12.336 -6.746  -2.729 -0.104 0.004  CG1 JKE 10 
JKE HSD HSD H 0 1 N N N -15.660 9.782  -8.750  0.787  2.316  -1.355 HSD JKE 11 
JKE HD1 HD1 H 0 1 N N N -15.117 11.460 -7.291  -2.245 1.975  0.023  HD1 JKE 12 
JKE HD2 HD2 H 0 1 N N N -11.246 13.043 -6.375  -2.934 -2.233 -0.026 HD2 JKE 13 
JKE HE2 HE2 H 0 1 N N N -10.167 11.480 -7.943  -0.516 -2.654 -0.025 HE2 JKE 14 
JKE HG1 HG1 H 0 1 N N N -13.680 13.030 -6.050  -3.794 0.071  0.003  HG1 JKE 15 
JKE H6  H6  H 0 1 N N N -10.282 8.169  -9.730  2.890  -2.188 -0.004 H6  JKE 16 
# 
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 
JKE SD  CE1 SING N N 1  
JKE SD  HSD SING N N 2  
JKE CG  CZ  SING N N 3  
JKE CG  OD1 DOUB N N 4  
JKE CG  OD2 SING N N 5  
JKE CZ  CE1 DOUB Y N 6  
JKE CZ  CE2 SING Y N 7  
JKE CD1 CE1 SING Y N 8  
JKE CD1 CG1 DOUB Y N 9  
JKE CD1 HD1 SING N N 10 
JKE CD2 CE2 DOUB Y N 11 
JKE CD2 CG1 SING Y N 12 
JKE CD2 HD2 SING N N 13 
JKE CE2 HE2 SING N N 14 
JKE CG1 HG1 SING N N 15 
JKE OD2 H6  SING N N 16 
# 
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 
JKE SMILES           ACDLabs              12.01 "O=C(O)c1ccccc1S"                                           
JKE SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1ccccc1S"                                           
JKE SMILES           CACTVS               3.370 "OC(=O)c1ccccc1S"                                           
JKE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)O)S"                                       
JKE SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)O)S"                                       
JKE InChI            InChI                1.03  "InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)" 
JKE InChIKey         InChI                1.03  NBOMNTLFRHMDEZ-UHFFFAOYSA-N                                 
# 
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 
JKE "SYSTEMATIC NAME" ACDLabs              12.01 "2-sulfanylbenzoic acid" 
JKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-sulfanylbenzoic 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 
JKE "Create component"  2010-12-20 RCSB 
JKE "Modify descriptor" 2011-06-04 RCSB 
# 
