data_MEE
# 
_chem_comp.id                                    MEE 
_chem_comp.name                                  METHANETHIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        48.107 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MEE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BJS 
_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 
MEE C  C  C 0 1 N N N 11.752 43.774 11.940 0.279  0.823 0.663  C  MEE 1 
MEE S  S  S 0 1 N N N 10.741 43.655 10.464 -0.428 2.367 0.054  S  MEE 2 
MEE H1 1H H 0 1 N N N 12.815 43.798 11.656 1.368  0.900 0.696  H1 MEE 3 
MEE H2 2H H 0 1 N N N 11.497 44.695 12.486 -0.000 0.000 0.000  H2 MEE 4 
MEE H3 3H H 0 1 N N N 11.565 42.902 12.584 -0.096 0.614 1.668  H3 MEE 5 
MEE HS HS H 0 1 N N N 9.485  43.626 10.799 0.185  2.356 -1.139 HS MEE 6 
# 
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 
MEE C S  SING N N 1 
MEE C H1 SING N N 2 
MEE C H2 SING N N 3 
MEE C H3 SING N N 4 
MEE S HS SING N N 5 
# 
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 
MEE SMILES           ACDLabs              10.04 SC                        
MEE InChI            InChI                1.02b InChI=1/CH4S/c1-2/h2H,1H3 
MEE InChIKey         InChI                1.02b LSDPWZHWYPCBBB-UHFFFAOYAW 
MEE SMILES_CANONICAL CACTVS               3.341 CS                        
MEE SMILES           CACTVS               3.341 CS                        
MEE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS                        
MEE SMILES           "OpenEye OEToolkits" 1.5.0 CS                        
# 
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 
MEE "SYSTEMATIC NAME" ACDLabs              10.04 methanethiol 
MEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 methanethiol 
# 
