data_3R6
# 
_chem_comp.id                                    3R6 
_chem_comp.name                                  "2-hydroxy-5-(methylsulfanyl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-13 
_chem_comp.pdbx_modified_date                    2015-05-01 
_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                        184.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3R6 
_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        4WMW 
_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 
3R6 C01 C1 C 0 1 N N N 9.295  192.638 37.231 4.070  0.363  -0.001 C01 3R6 1  
3R6 S02 S1 S 0 1 N N N 10.183 191.911 35.825 2.846  -0.976 -0.007 S02 3R6 2  
3R6 C03 C2 C 0 1 Y N N 11.949 192.328 35.919 1.311  -0.111 0.001  C03 3R6 3  
3R6 C04 C3 C 0 1 Y N N 12.409 193.335 36.755 1.299  1.281  0.010  C04 3R6 4  
3R6 C05 C4 C 0 1 Y N N 13.760 193.631 36.800 0.101  1.967  0.017  C05 3R6 5  
3R6 C06 C5 C 0 1 Y N N 14.651 192.916 36.014 -1.099 1.274  0.015  C06 3R6 6  
3R6 O07 O1 O 0 1 N N N 16.014 193.209 36.066 -2.276 1.951  0.022  O07 3R6 7  
3R6 C08 C6 C 0 1 Y N N 14.194 191.908 35.182 -1.096 -0.128 0.006  C08 3R6 8  
3R6 C09 C7 C 0 1 Y N N 12.843 191.616 35.139 0.120  -0.817 -0.006 C09 3R6 9  
3R6 C10 C8 C 0 1 N N N 15.141 191.091 34.304 -2.368 -0.872 0.005  C10 3R6 10 
3R6 O11 O2 O 0 1 N N N 16.362 191.378 34.198 -2.361 -2.220 -0.003 O11 3R6 11 
3R6 O12 O3 O 0 1 N N N 14.681 190.101 33.681 -3.424 -0.270 0.012  O12 3R6 12 
3R6 H1  H1 H 0 1 N N N 8.228  192.380 37.164 3.937  0.973  0.893  H1  3R6 13 
3R6 H2  H2 H 0 1 N N N 9.710  192.243 38.170 5.074  -0.062 -0.006 H2  3R6 14 
3R6 H3  H3 H 0 1 N N N 9.409  193.732 37.211 3.934  0.983  -0.887 H3  3R6 15 
3R6 H4  H4 H 0 1 N N N 11.714 193.887 37.370 2.231  1.826  0.011  H4  3R6 16 
3R6 H5  H5 H 0 1 N N N 14.120 194.418 37.446 0.100  3.047  0.024  H5  3R6 17 
3R6 H6  H6 H 0 1 N N N 16.162 193.919 36.679 -2.619 2.152  -0.859 H6  3R6 18 
3R6 H7  H7 H 0 1 N N N 12.484 190.828 34.493 0.131  -1.896 -0.014 H7  3R6 19 
3R6 H8  H8 H 0 1 N N N 16.785 190.755 33.618 -3.220 -2.663 -0.004 H8  3R6 20 
# 
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 
3R6 O12 C10 DOUB N N 1  
3R6 O11 C10 SING N N 2  
3R6 C10 C08 SING N N 3  
3R6 C09 C08 DOUB Y N 4  
3R6 C09 C03 SING Y N 5  
3R6 C08 C06 SING Y N 6  
3R6 S02 C03 SING N N 7  
3R6 S02 C01 SING N N 8  
3R6 C03 C04 DOUB Y N 9  
3R6 C06 O07 SING N N 10 
3R6 C06 C05 DOUB Y N 11 
3R6 C04 C05 SING Y N 12 
3R6 C01 H1  SING N N 13 
3R6 C01 H2  SING N N 14 
3R6 C01 H3  SING N N 15 
3R6 C04 H4  SING N N 16 
3R6 C05 H5  SING N N 17 
3R6 O07 H6  SING N N 18 
3R6 C09 H7  SING N N 19 
3R6 O11 H8  SING N N 20 
# 
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 
3R6 SMILES           ACDLabs              12.01 "O=C(O)c1cc(SC)ccc1O"                                                  
3R6 InChI            InChI                1.03  "InChI=1S/C8H8O3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)" 
3R6 InChIKey         InChI                1.03  DATDARDTUZHWMK-UHFFFAOYSA-N                                            
3R6 SMILES_CANONICAL CACTVS               3.385 "CSc1ccc(O)c(c1)C(O)=O"                                                
3R6 SMILES           CACTVS               3.385 "CSc1ccc(O)c(c1)C(O)=O"                                                
3R6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CSc1ccc(c(c1)C(=O)O)O"                                                
3R6 SMILES           "OpenEye OEToolkits" 1.9.2 "CSc1ccc(c(c1)C(=O)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 
3R6 "SYSTEMATIC NAME" ACDLabs              12.01 "2-hydroxy-5-(methylsulfanyl)benzoic acid" 
3R6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-methylsulfanyl-2-oxidanyl-benzoic 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 
3R6 "Create component" 2014-10-13 RCSB 
3R6 "Initial release"  2015-05-06 RCSB 
#