data_M3T
# 
_chem_comp.id                                    M3T 
_chem_comp.name                                  3-methylbenzenethiol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-05 
_chem_comp.pdbx_modified_date                    2015-03-06 
_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                        124.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M3T 
_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        4Q9Y 
_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 
M3T C7 C7 C 0 1 N N N 15.960 4.529  13.866 2.670  1.467  -0.005 C7 M3T 1  
M3T C3 C3 C 0 1 Y N N 15.516 3.714  14.922 1.554  0.455  0.000  C3 M3T 2  
M3T C2 C2 C 0 1 Y N N 15.976 2.406  15.033 0.240  0.878  0.014  C2 M3T 3  
M3T C1 C1 C 0 1 Y N N 15.529 1.588  16.094 -0.789 -0.056 0.018  C1 M3T 4  
M3T S1 S1 S 0 1 N N N 16.145 -0.161 16.243 -2.468 0.479  0.034  S1 M3T 5  
M3T C6 C6 C 0 1 Y N N 14.651 2.077  17.005 -0.491 -1.413 0.009  C6 M3T 6  
M3T C5 C5 C 0 1 Y N N 14.190 3.391  16.893 0.826  -1.829 -0.005 C5 M3T 7  
M3T C4 C4 C 0 1 Y N N 14.635 4.205  15.836 1.847  -0.897 -0.014 C4 M3T 8  
M3T H1 H1 H 0 1 N N N 15.285 4.414  13.005 2.948  1.707  1.022  H1 M3T 9  
M3T H2 H2 H 0 1 N N N 15.964 5.580  14.191 3.533  1.054  -0.528 H2 M3T 10 
M3T H3 H3 H 0 1 N N N 16.978 4.231  13.576 2.337  2.373  -0.512 H3 M3T 11 
M3T H4 H4 H 0 1 N N N 16.675 2.016  14.308 0.012  1.934  0.021  H4 M3T 12 
M3T H5 H5 H 0 1 N N N 15.527 -0.575 17.309 -2.767 0.577  -1.273 H5 M3T 13 
M3T H6 H6 H 0 1 N N N 14.309 1.451  17.816 -1.288 -2.142 0.012  H6 M3T 14 
M3T H7 H7 H 0 1 N N N 13.492 3.782  17.618 1.059  -2.884 -0.012 H7 M3T 15 
M3T H8 H8 H 0 1 N N N 14.277 5.220  15.749 2.876  -1.225 -0.029 H8 M3T 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 
M3T C7 C3 SING N N 1  
M3T C3 C2 DOUB Y N 2  
M3T C3 C4 SING Y N 3  
M3T C2 C1 SING Y N 4  
M3T C4 C5 DOUB Y N 5  
M3T C1 S1 SING N N 6  
M3T C1 C6 DOUB Y N 7  
M3T C5 C6 SING Y N 8  
M3T C7 H1 SING N N 9  
M3T C7 H2 SING N N 10 
M3T C7 H3 SING N N 11 
M3T C2 H4 SING N N 12 
M3T S1 H5 SING N N 13 
M3T C6 H6 SING N N 14 
M3T C5 H7 SING N N 15 
M3T C4 H8 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 
M3T SMILES           ACDLabs              12.01 "Sc1cc(ccc1)C"                                  
M3T InChI            InChI                1.03  "InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3" 
M3T InChIKey         InChI                1.03  WRXOZRLZDJAYDR-UHFFFAOYSA-N                     
M3T SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(S)c1"                                  
M3T SMILES           CACTVS               3.385 "Cc1cccc(S)c1"                                  
M3T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)S"                                  
M3T SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)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 
M3T "SYSTEMATIC NAME" ACDLabs              12.01 3-methylbenzenethiol 
M3T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-methylbenzenethiol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
M3T "Create component" 2014-05-05 RCSB 
M3T "Initial release"  2015-03-11 RCSB 
#