data_4MI
# 
_chem_comp.id                                    4MI 
_chem_comp.name                                  "4-methylsulfanylbenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-11 
_chem_comp.pdbx_modified_date                    2018-01-12 
_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                        168.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4MI 
_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        5KT1 
_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 
4MI C01 C1 C 0 1 N N N 2.891 -1.123 19.088 3.694  1.193  0.000  C01 4MI 1  
4MI S02 S1 S 0 1 N N N 4.604 -0.668 19.197 3.081  -0.514 -0.002 S02 4MI 2  
4MI C03 C2 C 0 1 Y N N 4.656 1.004  18.579 1.331  -0.306 0.003  C03 4MI 3  
4MI C04 C3 C 0 1 Y N N 3.787 1.382  17.569 0.783  0.975  0.002  C04 4MI 4  
4MI C05 C4 C 0 1 Y N N 3.804 2.687  17.078 -0.573 1.140  0.001  C05 4MI 5  
4MI C06 C5 C 0 1 Y N N 4.693 3.591  17.603 -1.412 0.020  0.000  C06 4MI 6  
4MI C07 C6 C 0 1 Y N N 5.568 3.207  18.599 -0.859 -1.265 0.001  C07 4MI 7  
4MI C08 C7 C 0 1 Y N N 5.541 1.919  19.096 0.498  -1.423 0.003  C08 4MI 8  
4MI C09 C8 C 0 1 N N N 4.733 4.995  17.049 -2.875 0.194  -0.001 C09 4MI 9  
4MI O10 O1 O 0 1 N N N 5.770 5.693  17.229 -3.682 -0.886 -0.001 O10 4MI 10 
4MI O11 O2 O 0 1 N N N 3.750 5.402  16.381 -3.354 1.311  -0.001 O11 4MI 11 
4MI H1  H1 H 0 1 N N N 2.761 -2.153 19.453 3.332  1.711  -0.888 H1  4MI 12 
4MI H2  H2 H 0 1 N N N 2.290 -0.437 19.703 3.336  1.707  0.892  H2  4MI 13 
4MI H3  H3 H 0 1 N N N 2.561 -1.060 18.041 4.785  1.187  -0.003 H3  4MI 14 
4MI H4  H4 H 0 1 N N N 3.093 0.663  17.160 1.431  1.839  0.002  H4  4MI 15 
4MI H5  H5 H 0 1 N N N 3.124 2.983  16.293 -0.997 2.133  0.000  H5  4MI 16 
4MI H6  H6 H 0 1 N N N 6.279 3.919  18.992 -1.504 -2.131 0.000  H6  4MI 17 
4MI H7  H7 H 0 1 N N N 6.214 1.631  19.890 0.926  -2.415 -0.001 H7  4MI 18 
4MI H8  H8 H 0 1 N N N 5.669 6.530  16.790 -4.635 -0.721 -0.002 H8  4MI 19 
# 
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 
4MI O11 C09 DOUB N N 1  
4MI C09 O10 SING N N 2  
4MI C09 C06 SING N N 3  
4MI C05 C04 DOUB Y N 4  
4MI C05 C06 SING Y N 5  
4MI C04 C03 SING Y N 6  
4MI C06 C07 DOUB Y N 7  
4MI C03 C08 DOUB Y N 8  
4MI C03 S02 SING N N 9  
4MI C07 C08 SING Y N 10 
4MI C01 S02 SING N N 11 
4MI C01 H1  SING N N 12 
4MI C01 H2  SING N N 13 
4MI C01 H3  SING N N 14 
4MI C04 H4  SING N N 15 
4MI C05 H5  SING N N 16 
4MI C07 H6  SING N N 17 
4MI C08 H7  SING N N 18 
4MI O10 H8  SING N N 19 
# 
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 
4MI InChI            InChI                1.03  "InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)" 
4MI InChIKey         InChI                1.03  KWHCPERWLHBLOT-UHFFFAOYSA-N                                      
4MI SMILES_CANONICAL CACTVS               3.385 "CSc1ccc(cc1)C(O)=O"                                             
4MI SMILES           CACTVS               3.385 "CSc1ccc(cc1)C(O)=O"                                             
4MI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CSc1ccc(cc1)C(=O)O"                                             
4MI SMILES           "OpenEye OEToolkits" 2.0.5 "CSc1ccc(cc1)C(=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 
4MI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-methylsulfanylbenzoic 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 
4MI "Create component" 2016-07-11 RCSB 
4MI "Initial release"  2018-01-17 RCSB 
#