data_MTG
# 
_chem_comp.id                                    MTG 
_chem_comp.name                                  [METHYLTHIO]ACETATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2000-03-27 
_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                        105.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MTG 
_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        1EL9 
_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 
MTG O5  O5  O 0  1 N N N 41.784 28.513 20.219 -1.497 1.131  0.000  O5  MTG 1  
MTG O6  O6  O -1 1 N N N 42.479 28.138 18.180 -2.439 -0.760 0.000  O6  MTG 2  
MTG C1  C1  C 0  1 N N N 42.031 28.884 19.068 -1.422 -0.087 0.000  C1  MTG 3  
MTG C2  C2  C 0  1 N N N 41.753 30.327 18.734 -0.074 -0.759 0.000  C2  MTG 4  
MTG S3  S3  S 0  1 N N N 41.402 30.494 16.964 1.230  0.503  0.000  S3  MTG 5  
MTG C4  C4  C 0  1 N N N 40.556 32.032 17.150 2.699  -0.562 0.000  C4  MTG 6  
MTG H21 1H2 H 0  1 N N N 40.937 30.753 19.364 0.023  -1.381 -0.890 H21 MTG 7  
MTG H22 2H2 H 0  1 N N N 42.579 30.999 19.062 0.023  -1.381 0.890  H22 MTG 8  
MTG H41 1H4 H 0  1 N N N 40.340 32.134 16.061 3.596  0.056  0.000  H41 MTG 9  
MTG H42 2H4 H 0  1 N N N 39.702 32.082 17.865 2.691  -1.192 0.890  H42 MTG 10 
MTG H43 3H4 H 0  1 N N N 41.085 32.867 17.664 2.691  -1.192 -0.890 H43 MTG 11 
# 
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 
MTG O5 C1  DOUB N N 1  
MTG O6 C1  SING N N 2  
MTG C1 C2  SING N N 3  
MTG C2 S3  SING N N 4  
MTG C2 H21 SING N N 5  
MTG C2 H22 SING N N 6  
MTG S3 C4  SING N N 7  
MTG C4 H41 SING N N 8  
MTG C4 H42 SING N N 9  
MTG C4 H43 SING N N 10 
# 
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 
MTG SMILES           ACDLabs              10.04 [O-]C(=O)CSC                                                   
MTG InChI            InChI                1.02b InChI=1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2S/q-1 
MTG InChIKey         InChI                1.02b HGTBAIVLETUVCG-OPIDORINCC                                      
MTG SMILES_CANONICAL CACTVS               3.341 CSCC([O-])=O                                                   
MTG SMILES           CACTVS               3.341 CSCC([O-])=O                                                   
MTG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSCC(=O)[O-]                                                   
MTG SMILES           "OpenEye OEToolkits" 1.5.0 CSCC(=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 
MTG "SYSTEMATIC NAME" ACDLabs              10.04 (methylsulfanyl)acetate   
MTG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methylsulfanylethanoate 
# 
