data_313
# 
_chem_comp.id                                    313 
_chem_comp.name                                  "(dimethyl-lambda~4~-sulfanyl)acetic acid" 
_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                     2008-04-02 
_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                     313 
_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        ? 
_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 
313 O3  O3  O 0 1 N N N 13.203 -16.470 23.013 -2.853 0.228  0.060  O3  313 1  
313 C2  C2  C 0 1 N N N 13.974 -17.140 22.292 -1.543 -0.001 -0.124 C2  313 2  
313 O1  O1  O 0 1 N N N 15.191 -16.896 22.155 -1.174 -1.044 -0.610 O1  313 3  
313 C4  C4  C 0 1 N N N 13.413 -18.320 21.548 -0.532 1.043  0.276  C4  313 4  
313 S5  S5  S 0 1 N N N 12.456 -19.186 22.585 1.135  0.443  -0.094 S5  313 5  
313 C7  C7  C 0 1 N N N 11.499 -20.217 21.705 0.875  -0.963 1.015  C7  313 6  
313 C6  C6  C 0 1 N N N 13.454 -20.071 23.573 2.801  -0.158 -0.465 C6  313 7  
313 HO3 HO3 H 0 1 N N N 13.688 -15.765 23.426 -3.463 -0.471 -0.212 HO3 313 8  
313 H4  H4  H 0 1 N N N 12.816 -17.972 20.692 -0.719 1.962  -0.279 H4  313 9  
313 H4A H4A H 0 1 N N N 14.231 -18.953 21.173 -0.618 1.241  1.345  H4A 313 10 
313 H7  H7  H 0 1 N N N 11.287 -19.772 20.722 1.829  -1.266 1.448  H7  313 11 
313 H7A H7A H 0 1 N N N 12.021 -21.175 21.569 0.190  -0.675 1.813  H7A 313 12 
313 H7B H7B H 0 1 N N N 10.554 -20.387 22.241 0.450  -1.796 0.454  H7B 313 13 
313 H6  H6  H 0 1 N N N 14.404 -20.267 23.055 2.739  -1.154 -0.904 H6  313 14 
313 H6A H6A H 0 1 N N N 13.650 -19.507 24.497 3.283  0.520  -1.170 H6A 313 15 
313 H6B H6B H 0 1 N N N 12.969 -21.026 23.823 3.385  -0.201 0.454  H6B 313 16 
313 HS5 HS5 H 0 1 N N N 11.701 -18.395 23.288 1.678  1.644  0.405  HS5 313 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 
313 C2 O3  SING N N 1  
313 O3 HO3 SING N N 2  
313 C4 C2  SING N N 3  
313 O1 C2  DOUB N N 4  
313 C4 S5  SING N N 5  
313 C4 H4  SING N N 6  
313 C4 H4A SING N N 7  
313 C7 S5  SING N N 8  
313 S5 C6  SING N N 9  
313 C7 H7  SING N N 10 
313 C7 H7A SING N N 11 
313 C7 H7B SING N N 12 
313 C6 H6  SING N N 13 
313 C6 H6A SING N N 14 
313 C6 H6B SING N N 15 
313 S5 HS5 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 
313 SMILES           ACDLabs              10.04 O=C(O)CS(C)C                                                
313 InChI            InChI                1.02b InChI=1/C4H10O2S/c1-7(2)3-4(5)6/h7H,3H2,1-2H3,(H,5,6)/f/h5H 
313 InChIKey         InChI                1.02b GBHLSDCOGOHDJL-JSWHHWTPCS                                   
313 SMILES_CANONICAL CACTVS               3.341 C[SH](C)CC(O)=O                                             
313 SMILES           CACTVS               3.341 C[SH](C)CC(O)=O                                             
313 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(C)CC(=O)O                                                
313 SMILES           "OpenEye OEToolkits" 1.5.0 CS(C)CC(=O)O                                                
# 
_pdbx_chem_comp_identifier.comp_id           313 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "(dimethyl-lambda~4~-sulfanyl)acetic acid" 
# 
