data_TSM
# 
_chem_comp.id                                    TSM 
_chem_comp.name                                  2-HYDROSULFONYL-2-METHYLPROPANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 O2 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                        122.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TSM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1EPR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TSM S   S   S 0 1 N N N 2.115  27.058 20.159 -0.779 -0.276 3.601  S   TSM 1  
TSM O1S O1S O 0 1 N N N 1.090  27.394 19.117 0.026  -0.715 4.716  O1S TSM 2  
TSM O2S O2S O 0 1 N N N 2.378  28.156 21.151 -1.492 0.979  3.609  O2S TSM 3  
TSM C   C   C 0 1 N N N 2.187  25.249 20.789 0.262  -0.294 2.146  C   TSM 4  
TSM C1  C1  C 0 1 N N N 3.376  24.924 21.763 -0.600 0.003  0.916  C1  TSM 5  
TSM C2  C2  C 0 1 N N N 2.334  24.157 19.666 1.346  0.777  2.299  C2  TSM 6  
TSM C3  C3  C 0 1 N N N 0.921  24.772 21.591 0.906  -1.678 2.015  C3  TSM 7  
TSM H11 1H1 H 0 1 N N N 3.417  23.871 22.129 -1.083 0.984  0.999  H11 TSM 8  
TSM H12 2H1 H 0 1 N N N 4.346  25.203 21.289 0.000  0.000  -0.000 H12 TSM 9  
TSM H13 3H1 H 0 1 N N N 3.368  25.630 22.626 -1.395 -0.742 0.801  H13 TSM 10 
TSM H21 1H2 H 0 1 N N N 2.375  23.104 20.032 1.963  0.592  3.186  H21 TSM 11 
TSM H22 2H2 H 0 1 N N N 1.520  24.269 18.911 0.905  1.774  2.412  H22 TSM 12 
TSM H23 3H2 H 0 1 N N N 3.222  24.377 19.029 2.009  0.799  1.427  H23 TSM 13 
TSM H31 1H3 H 0 1 N N N 0.962  23.719 21.957 0.145  -2.461 1.923  H31 TSM 14 
TSM H32 2H3 H 0 1 N N N 0.718  25.466 22.439 1.553  -1.732 1.133  H32 TSM 15 
TSM H33 3H3 H 0 1 N N N -0.001 24.931 20.984 1.514  -1.917 2.894  H33 TSM 16 
TSM HS1 HS1 H 0 1 N Y N 3.218  27.032 19.471 -1.695 -1.232 3.396  HS1 TSM 17 
# 
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 
TSM S   O1S DOUB N N 1  
TSM S   O2S DOUB N N 2  
TSM S   C   SING N N 3  
TSM C   C1  SING N N 4  
TSM C   C2  SING N N 5  
TSM C   C3  SING N N 6  
TSM C1  H11 SING N N 7  
TSM C1  H12 SING N N 8  
TSM C1  H13 SING N N 9  
TSM C2  H21 SING N N 10 
TSM C2  H22 SING N N 11 
TSM C2  H23 SING N N 12 
TSM C3  H31 SING N N 13 
TSM C3  H32 SING N N 14 
TSM C3  H33 SING N N 15 
TSM HS1 S   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 
TSM SMILES           ACDLabs              10.04 O=S(=O)C(C)(C)C                           
TSM InChI            InChI                1.02b InChI=1/C4H10O2S/c1-4(2,3)7(5)6/h7H,1-3H3 
TSM InChIKey         InChI                1.02b JSWOQIVKZUWQHA-UHFFFAOYAD                 
TSM SMILES_CANONICAL CACTVS               3.341 CC(C)(C)[SH](=O)=O                        
TSM SMILES           CACTVS               3.341 CC(C)(C)[SH](=O)=O                        
TSM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)S(=O)=O                           
TSM SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)S(=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 
TSM "SYSTEMATIC NAME" ACDLabs              10.04 2-(dioxidosulfanyl)-2-methylpropane 
TSM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methyl-2-sulfino-propane          
# 
